(5S,6R,7R)-2-ethyl-7-[[6-fluoro-4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]carbamoyl]-5-[4-[methyl-[(1,2,3-trimethyl-2H-imidazo[4,5-b]pyridin-6-yl)sulfonyl]amino]phenyl]spiro[2.5]octane-6-carboxylic acid

C35H41F4N5O5S — CID 172617754

IUPAC(5S,6R,7R)-2-ethyl-7-[[6-fluoro-4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]carbamoyl]-5-[4-[methyl-[(1,2,3-trimethyl-2H-imidazo[4,5-b]pyridin-6-yl)sulfonyl]amino]phenyl]spiro[2.5]octane-6-carboxylic acid
SMILESCCC1CC12C[C@H](c1ccc(N(C)S(=O)(=O)c3cnc4c(c3)N(C)C(C)N4C)cc1)[C@@H](C(=O)O)[C@H](C(=O)NC1=CC=C(C(F)(F)F)CC1F)C2
InChIInChI=1S/C35H41F4N5O5S/c1-6-21-15-34(21)16-25(30(33(46)47)26(17-34)32(45)41-28-12-9-22(13-27(28)36)35(37,38)39)20-7-10-23(11-8-20)44(5)50(48,49)24-14-29-31(40-18-24)43(4)19(2)42(29)3/h7-12,14,18-19,21,25-27,30H,6,13,15-17H2,1-5H3,(H,41,45)(H,46,47)/t19?,21?,25-,26-,27?,30-,34?/m1/s1
InChIKeyCWFKZLXRXJYHJZ-LRZROYHGSA-N
MW719.80 g/mol
LogP5.98
Rot. Bonds8

About (5S,6R,7R)-2-ethyl-7-[[6-fluoro-4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]carbamoyl]-5-[4-[methyl-[(1,2,3-trimethyl-2H-imidazo[4,5-b]pyridin-6-yl)sulfonyl]amino]phenyl]spiro[2.5]octane-6-carboxylic acid

(5S,6R,7R)-2-ethyl-7-[[6-fluoro-4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]carbamoyl]-5-[4-[methyl-[(1,2,3-trimethyl-2H-imidazo[4,5-b]pyridin-6-yl)sulfonyl]amino]phenyl]spiro[2.5]octane-6-carboxylic acid (PubChem CID 172617754) has the molecular formula C35H41F4N5O5S and a molecular weight of 719.80 g/mol. Its IUPAC name is (5S,6R,7R)-2-ethyl-7-[[6-fluoro-4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]carbamoyl]-5-[4-[methyl-[(1,2,3-trimethyl-2H-imidazo[4,5-b]pyridin-6-yl)sulfonyl]amino]phenyl]spiro[2.5]octane-6-carboxylic acid.

Molecular Properties

Compound Name(5S,6R,7R)-2-ethyl-7-[[6-fluoro-4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]carbamoyl]-5-[4-[methyl-[(1,2,3-trimethyl-2H-imidazo[4,5-b]pyridin-6-yl)sulfonyl]amino]phenyl]spiro[2.5]octane-6-carboxylic acid
PubChem CID172617754
Molecular FormulaC35H41F4N5O5S
Molecular Weight719.80 g/mol
Exact Mass719.28
IUPAC Name(5S,6R,7R)-2-ethyl-7-[[6-fluoro-4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]carbamoyl]-5-[4-[methyl-[(1,2,3-trimethyl-2H-imidazo[4,5-b]pyridin-6-yl)sulfonyl]amino]phenyl]spiro[2.5]octane-6-carboxylic acid
SMILESCCC1CC12C[C@H](c1ccc(N(C)S(=O)(=O)c3cnc4c(c3)N(C)C(C)N4C)cc1)[C@@H](C(=O)O)[C@H](C(=O)NC1=CC=C(C(F)(F)F)CC1F)C2
InChIInChI=1S/C35H41F4N5O5S/c1-6-21-15-34(21)16-25(30(33(46)47)26(17-34)32(45)41-28-12-9-22(13-27(28)36)35(37,38)39)20-7-10-23(11-8-20)44(5)50(48,49)24-14-29-31(40-18-24)43(4)19(2)42(29)3/h7-12,14,18-19,21,25-27,30H,6,13,15-17H2,1-5H3,(H,41,45)(H,46,47)/t19?,21?,25-,26-,27?,30-,34?/m1/s1
InChIKeyCWFKZLXRXJYHJZ-LRZROYHGSA-N
XLogP5.98
TPSA123.15 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500719.80
LogP ≤ 55.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (5S,6R,7R)-2-ethyl-7-[[6-fluoro-4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]carbamoyl]-5-[4-[methyl-[(1,2,3-trimethyl-2H-imidazo[4,5-b]pyridin-6-yl)sulfonyl]amino]phenyl]spiro[2.5]octane-6-carboxylic acid with MolForge

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Related Compounds

(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
(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-[benzenesulfonyl(methyl)amino]phenyl]-6-[[2-fluoro-4-(trifluoromethyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 172618028
(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
(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
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-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
1-methyl-N-[3-[methyl(phenyl)sulfamoyl]phenyl]-3-(trifluoromethyl)pyrazole-4-carboxamide
CID 78889852
(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
6-[(4-fluorophenyl)-methylsulfamoyl]-1-hydroxy-2,3-dihydroindole-2-carboxylic acid
CID 174666779
2-[4-[(4-ethoxyphenyl)sulfonyl-methylamino]phenoxy]-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]acetamide
CID 3625049
5-[[2-(4-chlorophenyl)cyclopropanecarbonyl]amino]-2-[6-(1,1-difluoropropyl)-3-pyridinyl]benzoic acid
CID 138678330

Frequently Asked Questions

What is the IUPAC name of (5S,6R,7R)-2-ethyl-7-[[6-fluoro-4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]carbamoyl]-5-[4-[methyl-[(1,2,3-trimethyl-2H-imidazo[4,5-b]pyridin-6-yl)sulfonyl]amino]phenyl]spiro[2.5]octane-6-carboxylic acid?
The IUPAC name of (5S,6R,7R)-2-ethyl-7-[[6-fluoro-4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]carbamoyl]-5-[4-[methyl-[(1,2,3-trimethyl-2H-imidazo[4,5-b]pyridin-6-yl)sulfonyl]amino]phenyl]spiro[2.5]octane-6-carboxylic acid (CID 172617754) is (5S,6R,7R)-2-ethyl-7-[[6-fluoro-4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]carbamoyl]-5-[4-[methyl-[(1,2,3-trimethyl-2H-imidazo[4,5-b]pyridin-6-yl)sulfonyl]amino]phenyl]spiro[2.5]octane-6-carboxylic acid.
What is the SMILES notation for (5S,6R,7R)-2-ethyl-7-[[6-fluoro-4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]carbamoyl]-5-[4-[methyl-[(1,2,3-trimethyl-2H-imidazo[4,5-b]pyridin-6-yl)sulfonyl]amino]phenyl]spiro[2.5]octane-6-carboxylic acid?
The canonical SMILES for (5S,6R,7R)-2-ethyl-7-[[6-fluoro-4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]carbamoyl]-5-[4-[methyl-[(1,2,3-trimethyl-2H-imidazo[4,5-b]pyridin-6-yl)sulfonyl]amino]phenyl]spiro[2.5]octane-6-carboxylic acid is CCC1CC12C[C@H](c1ccc(N(C)S(=O)(=O)c3cnc4c(c3)N(C)C(C)N4C)cc1)[C@@H](C(=O)O)[C@H](C(=O)NC1=CC=C(C(F)(F)F)CC1F)C2.
What is the InChIKey of (5S,6R,7R)-2-ethyl-7-[[6-fluoro-4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]carbamoyl]-5-[4-[methyl-[(1,2,3-trimethyl-2H-imidazo[4,5-b]pyridin-6-yl)sulfonyl]amino]phenyl]spiro[2.5]octane-6-carboxylic acid?
The InChIKey is CWFKZLXRXJYHJZ-LRZROYHGSA-N. The full InChI is InChI=1S/C35H41F4N5O5S/c1-6-21-15-34(21)16-25(30(33(46)47)26(17-34)32(45)41-28-12-9-22(13-27(28)36)35(37,38)39)20-7-10-23(11-8-20)44(5)50(48,49)24-14-29-31(40-18-24)43(4)19(2)42(29)3/h7-12,14,18-19,21,25-27,30H,6,13,15-17H2,1-5H3,(H,41,45)(H,46,47)/t19?,21?,25-,26-,27?,30-,34?/m1/s1.
What are the key properties of (5S,6R,7R)-2-ethyl-7-[[6-fluoro-4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]carbamoyl]-5-[4-[methyl-[(1,2,3-trimethyl-2H-imidazo[4,5-b]pyridin-6-yl)sulfonyl]amino]phenyl]spiro[2.5]octane-6-carboxylic acid?
(5S,6R,7R)-2-ethyl-7-[[6-fluoro-4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]carbamoyl]-5-[4-[methyl-[(1,2,3-trimethyl-2H-imidazo[4,5-b]pyridin-6-yl)sulfonyl]amino]phenyl]spiro[2.5]octane-6-carboxylic acid has a molecular weight of 719.80 g/mol, XLogP of 5.98, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6R,7R)-2-ethyl-7-[[6-fluoro-4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]carbamoyl]-5-[4-[methyl-[(1,2,3-trimethyl-2H-imidazo[4,5-b]pyridin-6-yl)sulfonyl]amino]phenyl]spiro[2.5]octane-6-carboxylic acid is sourced from PubChem (CID 172617754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).