A1H4A

8-[4-methyl-3-(trifluoromethyl)phenyl]-2-[[(7S)-7-(2-morpholin-4-ylethylcarbamoyl)-4-(phenylsulfonyl)-1,4-diazepan-1-yl]carbonyl]imidazo[1,2-a]pyridine-6-carboxylic acid

Created:2024-02-13
Last modified:  2024-09-27

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Chemical Details

Formal Charge0
Atom Count89
Chiral Atom Count1
Bond Count94
Aromatic Bond Count22
2D diagram of A1H4A
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Chemical Component Summary

Name8-[4-methyl-3-(trifluoromethyl)phenyl]-2-[[(7S)-7-(2-morpholin-4-ylethylcarbamoyl)-4-(phenylsulfonyl)-1,4-diazepan-1-yl]carbonyl]imidazo[1,2-a]pyridine-6-carboxylic acid
Systematic Name (OpenEye OEToolkits)8-[4-methyl-3-(trifluoromethyl)phenyl]-2-[[(7~{S})-7-(2-morpholin-4-ylethylcarbamoyl)-4-(phenylsulfonyl)-1,4-diazepan-1-yl]carbonyl]imidazo[1,2-a]pyridine-6-carboxylic acid
FormulaC35 H37 F3 N6 O7 S
Molecular Weight742.764
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESCACTVS3.385Cc1ccc(cc1C(F)(F)F)c2cc(cn3cc(nc23)C(=O)N4CCN(CC[CH]4C(=O)NCCN5CCOCC5)[S](=O)(=O)c6ccccc6)C(O)=O
SMILESOpenEye OEToolkits2.0.7Cc1ccc(cc1C(F)(F)F)c2cc(cn3c2nc(c3)C(=O)N4CCN(CCC4C(=O)NCCN5CCOCC5)S(=O)(=O)c6ccccc6)C(=O)O
Canonical SMILESCACTVS3.385 Cc1ccc(cc1C(F)(F)F)c2cc(cn3cc(nc23)C(=O)N4CCN(CC[C@H]4C(=O)NCCN5CCOCC5)[S](=O)(=O)c6ccccc6)C(O)=O
Canonical SMILESOpenEye OEToolkits2.0.7 Cc1ccc(cc1C(F)(F)F)c2cc(cn3c2nc(c3)C(=O)N4CCN(CC[C@H]4C(=O)NCCN5CCOCC5)S(=O)(=O)c6ccccc6)C(=O)O
InChIInChI1.06 InChI=1S/C35H37F3N6O7S/c1-23-7-8-24(20-28(23)35(36,37)38)27-19-25(34(47)48)21-42-22-29(40-31(27)42)33(46)44-14-13-43(52(49,50)26-5-3-2-4-6-26)11-9-30(44)32(45)39-10-12-41-15-17-51-18-16-41/h2-8,19-22,30H,9-18H2,1H3,(H,39,45)(H,47,48)/t30-/m0/s1
InChIKeyInChI1.06 CYRHEZSFDUZNDQ-PMERELPUSA-N