(1R,2S,4R,6R)-2-[4-[(2,3-dimethylimidazo[4,5-b]pyridin-6-yl)sulfonyl-methylamino]phenyl]-4-ethoxy-6-[[2-fluoro-4-(trifluoromethyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid

C32H33F4N5O6S — CID 172618771

IUPAC(1R,2S,4R,6R)-2-[4-[(2,3-dimethylimidazo[4,5-b]pyridin-6-yl)sulfonyl-methylamino]phenyl]-4-ethoxy-6-[[2-fluoro-4-(trifluoromethyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid
SMILESCCO[C@@H]1C[C@H](c2ccc(N(C)S(=O)(=O)c3cnc4c(c3)nc(C)n4C)cc2)[C@@H](C(=O)O)[C@H](C(=O)Nc2ccc(C(F)(F)F)cc2F)C1
InChIInChI=1S/C32H33F4N5O6S/c1-5-47-21-13-23(28(31(43)44)24(14-21)30(42)39-26-11-8-19(12-25(26)33)32(34,35)36)18-6-9-20(10-7-18)41(4)48(45,46)22-15-27-29(37-16-22)40(3)17(2)38-27/h6-12,15-16,21,23-24,28H,5,13-14H2,1-4H3,(H,39,42)(H,43,44)/t21-,23-,24-,28-/m1/s1
InChIKeyAORGQDRTPIVVFT-WBMMKZCBSA-N
MW691.70 g/mol
LogP5.50
Rot. Bonds9

About (1R,2S,4R,6R)-2-[4-[(2,3-dimethylimidazo[4,5-b]pyridin-6-yl)sulfonyl-methylamino]phenyl]-4-ethoxy-6-[[2-fluoro-4-(trifluoromethyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid

(1R,2S,4R,6R)-2-[4-[(2,3-dimethylimidazo[4,5-b]pyridin-6-yl)sulfonyl-methylamino]phenyl]-4-ethoxy-6-[[2-fluoro-4-(trifluoromethyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid (PubChem CID 172618771) has the molecular formula C32H33F4N5O6S and a molecular weight of 691.70 g/mol. Its IUPAC name is (1R,2S,4R,6R)-2-[4-[(2,3-dimethylimidazo[4,5-b]pyridin-6-yl)sulfonyl-methylamino]phenyl]-4-ethoxy-6-[[2-fluoro-4-(trifluoromethyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name(1R,2S,4R,6R)-2-[4-[(2,3-dimethylimidazo[4,5-b]pyridin-6-yl)sulfonyl-methylamino]phenyl]-4-ethoxy-6-[[2-fluoro-4-(trifluoromethyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid
PubChem CID172618771
Molecular FormulaC32H33F4N5O6S
Molecular Weight691.70 g/mol
Exact Mass691.21
IUPAC Name(1R,2S,4R,6R)-2-[4-[(2,3-dimethylimidazo[4,5-b]pyridin-6-yl)sulfonyl-methylamino]phenyl]-4-ethoxy-6-[[2-fluoro-4-(trifluoromethyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid
SMILESCCO[C@@H]1C[C@H](c2ccc(N(C)S(=O)(=O)c3cnc4c(c3)nc(C)n4C)cc2)[C@@H](C(=O)O)[C@H](C(=O)Nc2ccc(C(F)(F)F)cc2F)C1
InChIInChI=1S/C32H33F4N5O6S/c1-5-47-21-13-23(28(31(43)44)24(14-21)30(42)39-26-11-8-19(12-25(26)33)32(34,35)36)18-6-9-20(10-7-18)41(4)48(45,46)22-15-27-29(37-16-22)40(3)17(2)38-27/h6-12,15-16,21,23-24,28H,5,13-14H2,1-4H3,(H,39,42)(H,43,44)/t21-,23-,24-,28-/m1/s1
InChIKeyAORGQDRTPIVVFT-WBMMKZCBSA-N
XLogP5.50
TPSA143.72 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500691.70
LogP ≤ 55.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (1R,2S,4R,6R)-2-[4-[(2,3-dimethylimidazo[4,5-b]pyridin-6-yl)sulfonyl-methylamino]phenyl]-4-ethoxy-6-[[2-fluoro-4-(trifluoromethyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid with MolForge

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Related Compounds

(1R,2S,6R)-2-[4-[[1,2-dimethyl-7-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzimidazol-5-yl]sulfonyl-methylamino]phenyl]-6-[[2-fluoro-4-(trifluoromethyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 172617882
(1S,4R,6S)-4-(4,4-difluoropiperidin-1-yl)-2-[4-[(1,2-dimethylbenzimidazol-5-yl)sulfonyl-methylamino]phenyl]-6-[[2-fluoro-4-(trifluoromethyl)phenyl]carbamoyl]-4-methylcyclohexane-1-carboxylic acid
CID 172617888
benzyl (1R,2S,6R)-2-[4-[(1,2-dimethylbenzimidazol-5-yl)sulfonyl-methylamino]phenyl]-6-[[2-fluoro-4-(trifluoromethyl)phenyl]carbamoyl]-4-oxocyclohexane-1-carboxylate
CID 172618815
(1R,2S,6R)-2-[4-[(1,2-dimethylbenzimidazol-5-yl)sulfonyl-methylamino]-2-fluorophenyl]-6-[[2-fluoro-4-(trifluoromethyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 172618323
(1R,2S,6R)-2-[4-[benzenesulfonyl(methyl)amino]phenyl]-6-[[2-fluoro-4-(trifluoromethyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 172618028
(1R,2R,6S)-2-[[2-fluoro-4-(trifluoromethyl)phenyl]carbamoyl]-6-[4-[methyl-[[7-(4-methylpiperazin-1-yl)-1-benzofuran-5-yl]sulfonyl]amino]phenyl]cyclohexane-1-carboxylic acid
CID 172618384
(1R,2S,6R)-2-[4-[1-benzofuran-5-ylsulfonyl(methyl)amino]phenyl]-6-[[2-fluoro-4-(trifluoromethyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 172618403
(1R,2S,6R)-2-[4-[(4-fluoro-1,2-dimethylbenzimidazol-5-yl)sulfanyl-methylamino]phenyl]-6-[[2-fluoro-4-(trifluoromethyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 172618616
cis-(2R,5S)-3-[4-[(2-ethyl-1-methylbenzimidazol-5-yl)sulfanyl-methylamino]phenyl]-N-[2-fluoro-4-(trifluoromethyl)phenyl]-2-(1-methoxyethenyl)-5-methylcyclohexane-1-carboxamide
CID 172618367
3-[4-[2-(dimethylamino)-1-methylbenzimidazol-5-yl]phenyl]-5-ethoxy-N-[2-fluoro-4-(trifluoromethyl)phenyl]cyclohexane-1-carboxamide;formic acid;N-methylthiohydroxylamine
CID 172618680
benzyl (1R,2S,4R,6R)-2-(4-bromophenyl)-4-(cyclopropylmethoxy)-6-[[2-fluoro-4-(trifluoromethyl)phenyl]carbamoyl]cyclohexane-1-carboxylate
CID 172618190
cis-(2R,5S)-3-[4-[(1,2-dimethylbenzimidazol-5-yl)sulfanyl-methylamino]phenyl]-N-[2-fluoro-4-(trifluoromethyl)phenyl]-5-[(4-methoxyphenyl)methylamino]-2-methylcyclohexane-1-carboxamide
CID 172617973

Frequently Asked Questions

What is the IUPAC name of (1R,2S,4R,6R)-2-[4-[(2,3-dimethylimidazo[4,5-b]pyridin-6-yl)sulfonyl-methylamino]phenyl]-4-ethoxy-6-[[2-fluoro-4-(trifluoromethyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid?
The IUPAC name of (1R,2S,4R,6R)-2-[4-[(2,3-dimethylimidazo[4,5-b]pyridin-6-yl)sulfonyl-methylamino]phenyl]-4-ethoxy-6-[[2-fluoro-4-(trifluoromethyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid (CID 172618771) is (1R,2S,4R,6R)-2-[4-[(2,3-dimethylimidazo[4,5-b]pyridin-6-yl)sulfonyl-methylamino]phenyl]-4-ethoxy-6-[[2-fluoro-4-(trifluoromethyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for (1R,2S,4R,6R)-2-[4-[(2,3-dimethylimidazo[4,5-b]pyridin-6-yl)sulfonyl-methylamino]phenyl]-4-ethoxy-6-[[2-fluoro-4-(trifluoromethyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for (1R,2S,4R,6R)-2-[4-[(2,3-dimethylimidazo[4,5-b]pyridin-6-yl)sulfonyl-methylamino]phenyl]-4-ethoxy-6-[[2-fluoro-4-(trifluoromethyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid is CCO[C@@H]1C[C@H](c2ccc(N(C)S(=O)(=O)c3cnc4c(c3)nc(C)n4C)cc2)[C@@H](C(=O)O)[C@H](C(=O)Nc2ccc(C(F)(F)F)cc2F)C1.
What is the InChIKey of (1R,2S,4R,6R)-2-[4-[(2,3-dimethylimidazo[4,5-b]pyridin-6-yl)sulfonyl-methylamino]phenyl]-4-ethoxy-6-[[2-fluoro-4-(trifluoromethyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid?
The InChIKey is AORGQDRTPIVVFT-WBMMKZCBSA-N. The full InChI is InChI=1S/C32H33F4N5O6S/c1-5-47-21-13-23(28(31(43)44)24(14-21)30(42)39-26-11-8-19(12-25(26)33)32(34,35)36)18-6-9-20(10-7-18)41(4)48(45,46)22-15-27-29(37-16-22)40(3)17(2)38-27/h6-12,15-16,21,23-24,28H,5,13-14H2,1-4H3,(H,39,42)(H,43,44)/t21-,23-,24-,28-/m1/s1.
What are the key properties of (1R,2S,4R,6R)-2-[4-[(2,3-dimethylimidazo[4,5-b]pyridin-6-yl)sulfonyl-methylamino]phenyl]-4-ethoxy-6-[[2-fluoro-4-(trifluoromethyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid?
(1R,2S,4R,6R)-2-[4-[(2,3-dimethylimidazo[4,5-b]pyridin-6-yl)sulfonyl-methylamino]phenyl]-4-ethoxy-6-[[2-fluoro-4-(trifluoromethyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid has a molecular weight of 691.70 g/mol, XLogP of 5.50, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,4R,6R)-2-[4-[(2,3-dimethylimidazo[4,5-b]pyridin-6-yl)sulfonyl-methylamino]phenyl]-4-ethoxy-6-[[2-fluoro-4-(trifluoromethyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 172618771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).