25S

(R)-N-(3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl)-4-(4-(3,4-difluorophenyl)piperazin-1-yl)-2-fluorobenzamide

Created:	2014-06-23
Last modified:	2014-08-20

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1 entries where 25S is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	73
Chiral Atom Count	1
Bond Count	78
Aromatic Bond Count	28

2D diagram of 25S

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Chemical Component Summary
Name	(R)-N-(3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl)-4-(4-(3,4-difluorophenyl)piperazin-1-yl)-2-fluorobenzamide
Systematic Name (OpenEye OEToolkits)	4-[4-[3,4-bis(fluoranyl)phenyl]piperazin-1-yl]-2-fluoranyl-N-[(2R)-3-(1H-indol-3-yl)-1-oxidanylidene-1-(pyridin-4-ylamino)propan-2-yl]benzamide
Formula	C₃₃ H₂₉ F₃ N₆ O₂
Molecular Weight	598.618
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(Nc1ccncc1)C(NC(=O)c4ccc(N3CCN(c2cc(F)c(F)cc2)CC3)cc4F)Cc6c5ccccc5nc6
SMILES	CACTVS	3.385	Fc1ccc(cc1F)N2CCN(CC2)c3ccc(C(=O)N[CH](Cc4c[nH]c5ccccc45)C(=O)Nc6ccncc6)c(F)c3
SMILES	OpenEye OEToolkits	1.7.6	c1ccc2c(c1)c(c[nH]2)CC(C(=O)Nc3ccncc3)NC(=O)c4ccc(cc4F)N5CCN(CC5)c6ccc(c(c6)F)F
Canonical SMILES	CACTVS	3.385	Fc1ccc(cc1F)N2CCN(CC2)c3ccc(C(=O)N[C@H](Cc4c[nH]c5ccccc45)C(=O)Nc6ccncc6)c(F)c3
Canonical SMILES	OpenEye OEToolkits	1.7.6	c1ccc2c(c1)c(c[nH]2)C[C@H](C(=O)Nc3ccncc3)NC(=O)c4ccc(cc4F)N5CCN(CC5)c6ccc(c(c6)F)F
InChI	InChI	1.03	InChI=1S/C33H29F3N6O2/c34-27-8-6-24(19-29(27)36)42-15-13-41(14-16-42)23-5-7-26(28(35)18-23)32(43)40-31(33(44)39-22-9-11-37-12-10-22)17-21-20-38-30-4-2-1-3-25(21)30/h1-12,18-20,31,38H,13-17H2,(H,40,43)(H,37,39,44)/t31-/m1/s1
InChIKey	InChI	1.03	UJJHTUJDTNONGY-WJOKGBTCSA-N

Related Resource References

Resource Name	Reference
PubChem	76936801
ChEMBL	CHEMBL3337540

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