4Q3

N-{4-[3-(acetylamino)-1-(propan-2-yl)-1H-pyrazol-5-yl]-2-[(1R,5S)-3-azabicyclo[3.1.0]hex-3-yl]phenyl}-2-chloro-6-fluoro-N-methylbenzamide

Created: 2015-05-07
Last modified:  2015-06-17

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Chemical Details

Formal Charge0
Atom Count65
Chiral Atom Count2
Bond Count69
Aromatic Bond Count17
2D diagram of 4Q3
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Chemical Component Summary

NameN-{4-[3-(acetylamino)-1-(propan-2-yl)-1H-pyrazol-5-yl]-2-[(1R,5S)-3-azabicyclo[3.1.0]hex-3-yl]phenyl}-2-chloro-6-fluoro-N-methylbenzamide
Systematic Name (OpenEye OEToolkits)N-[4-(5-acetamido-2-propan-2-yl-pyrazol-3-yl)-2-[(1S,5R)-3-azabicyclo[3.1.0]hexan-3-yl]phenyl]-2-chloranyl-6-fluoranyl-N-methyl-benzamide
FormulaC27 H29 Cl F N5 O2
Molecular Weight510.003
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01c2c(c1cc(NC(=O)C)nn1C(C)C)ccc(c2N4CC3CC3C4)N(C(c5c(cccc5Cl)F)=O)C
SMILESCACTVS3.385CC(C)n1nc(NC(C)=O)cc1c2ccc(N(C)C(=O)c3c(F)cccc3Cl)c(c2)N4C[CH]5C[CH]5C4
SMILESOpenEye OEToolkits1.9.2CC(C)n1c(cc(n1)NC(=O)C)c2ccc(c(c2)N3CC4CC4C3)N(C)C(=O)c5c(cccc5Cl)F
Canonical SMILESCACTVS3.385 CC(C)n1nc(NC(C)=O)cc1c2ccc(N(C)C(=O)c3c(F)cccc3Cl)c(c2)N4C[C@@H]5C[C@@H]5C4
Canonical SMILESOpenEye OEToolkits1.9.2 CC(C)n1c(cc(n1)NC(=O)C)c2ccc(c(c2)N3C[C@H]4C[C@H]4C3)N(C)C(=O)c5c(cccc5Cl)F
InChIInChI1.03 InChI=1S/C27H29ClFN5O2/c1-15(2)34-23(12-25(31-34)30-16(3)35)17-8-9-22(24(11-17)33-13-18-10-19(18)14-33)32(4)27(36)26-20(28)6-5-7-21(26)29/h5-9,11-12,15,18-19H,10,13-14H2,1-4H3,(H,30,31,35)/t18-,19+
InChIKeyInChI1.03 JGJWPIOGJPAGQE-KDURUIRLSA-N

Related Resource References

Resource NameReference
PubChem 91801168