18I

3,3'-difluoro-N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl]biphenyl-4-carboxamide

Created: 2013-04-08
Last modified:  2013-09-04

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Chemical Details

Formal Charge0
Atom Count59
Chiral Atom Count1
Bond Count63
Aromatic Bond Count28
2D diagram of 18I

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Chemical Component Summary

Name3,3'-difluoro-N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl]biphenyl-4-carboxamide
Systematic Name (OpenEye OEToolkits)2-fluoranyl-4-(3-fluorophenyl)-N-[(2S)-3-(1H-indol-3-yl)-1-oxidanylidene-1-(pyridin-4-ylamino)propan-2-yl]benzamide
FormulaC29 H22 F2 N4 O2
Molecular Weight496.507
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01Fc1cccc(c1)c2ccc(c(F)c2)C(=O)NC(C(=O)Nc3ccncc3)Cc5c4ccccc4nc5
SMILESCACTVS3.370Fc1cccc(c1)c2ccc(C(=O)N[CH](Cc3c[nH]c4ccccc34)C(=O)Nc5ccncc5)c(F)c2
SMILESOpenEye OEToolkits1.7.6c1ccc2c(c1)c(c[nH]2)CC(C(=O)Nc3ccncc3)NC(=O)c4ccc(cc4F)c5cccc(c5)F
Canonical SMILESCACTVS3.370 Fc1cccc(c1)c2ccc(C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)Nc5ccncc5)c(F)c2
Canonical SMILESOpenEye OEToolkits1.7.6 c1ccc2c(c1)c(c[nH]2)C[C@@H](C(=O)Nc3ccncc3)NC(=O)c4ccc(cc4F)c5cccc(c5)F
InChIInChI1.03 InChI=1S/C29H22F2N4O2/c30-21-5-3-4-18(14-21)19-8-9-24(25(31)15-19)28(36)35-27(29(37)34-22-10-12-32-13-11-22)16-20-17-33-26-7-2-1-6-23(20)26/h1-15,17,27,33H,16H2,(H,35,36)(H,32,34,37)/t27-/m0/s1
InChIKeyInChI1.03 QLYGOABRPGBQNG-MHZLTWQESA-N

Related Resource References

Resource NameReference
PubChem 71677776
ChEMBL CHEMBL2431546