7XG

2-[4-(4-{(3S,4R)-4-(dimethylamino)-1-[(2-fluoro-6-methylphenyl)methyl]pyrrolidin-3-yl}phenyl)-1H-pyrazol-1-yl]acetamide

Created:2016-12-09
Last modified:  2017-03-15

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Chemical Details

Formal Charge0
Atom Count62
Chiral Atom Count2
Bond Count65
Aromatic Bond Count17
2D diagram of 7XG
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Chemical Component Summary

Name2-[4-(4-{(3S,4R)-4-(dimethylamino)-1-[(2-fluoro-6-methylphenyl)methyl]pyrrolidin-3-yl}phenyl)-1H-pyrazol-1-yl]acetamide
Systematic Name (OpenEye OEToolkits)2-[4-[4-[(3~{S},4~{R})-4-(dimethylamino)-1-[(2-fluoranyl-6-methyl-phenyl)methyl]pyrrolidin-3-yl]phenyl]pyrazol-1-yl]ethanamide
FormulaC25 H30 F N5 O
Molecular Weight435.537
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01c4cc(C)c(CN3CC(c1ccc(cc1)c2cnn(c2)CC(N)=O)C(C3)N(C)C)c(c4)F
SMILESCACTVS3.385CN(C)[CH]1CN(C[CH]1c2ccc(cc2)c3cnn(CC(N)=O)c3)Cc4c(C)cccc4F
SMILESOpenEye OEToolkits2.0.6Cc1cccc(c1CN2CC(C(C2)N(C)C)c3ccc(cc3)c4cnn(c4)CC(=O)N)F
Canonical SMILESCACTVS3.385 CN(C)[C@H]1CN(C[C@@H]1c2ccc(cc2)c3cnn(CC(N)=O)c3)Cc4c(C)cccc4F
Canonical SMILESOpenEye OEToolkits2.0.6 Cc1cccc(c1CN2C[C@@H]([C@H](C2)N(C)C)c3ccc(cc3)c4cnn(c4)CC(=O)N)F
InChIInChI1.03 InChI=1S/C25H30FN5O/c1-17-5-4-6-23(26)21(17)13-30-14-22(24(15-30)29(2)3)19-9-7-18(8-10-19)20-11-28-31(12-20)16-25(27)32/h4-12,22,24H,13-16H2,1-3H3,(H2,27,32)/t22-,24+/m1/s1
InChIKeyInChI1.03 BHCIUNLNTMWBGM-VWNXMTODSA-N

Related Resource References

Resource NameReference
Pharos CHEMBL4068192
PubChem 124220775
ChEMBL CHEMBL4068192