[(1S,2S)-1-[4-[3-[bis(methylsulfonyl)amino]-4-chloro-1-(2,2,2-trifluoroethyl)indazol-7-yl]-1-(3-methyl-3-methylsulfonylbut-1-ynyl)-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]-2-(3,5-difluorophenyl)-3,3-dimethylbutyl]carbamic acid

C38H41ClF5N5O8S3 — CID 175285802

About [(1S,2S)-1-[4-[3-[bis(methylsulfonyl)amino]-4-chloro-1-(2,2,2-trifluoroethyl)indazol-7-yl]-1-(3-methyl-3-methylsulfonylbut-1-ynyl)-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]-2-(3,5-difluorophenyl)-3,3-dimethylbutyl]carbamic acid

[(1S,2S)-1-[4-[3-[bis(methylsulfonyl)amino]-4-chloro-1-(2,2,2-trifluoroethyl)indazol-7-yl]-1-(3-methyl-3-methylsulfonylbut-1-ynyl)-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]-2-(3,5-difluorophenyl)-3,3-dimethylbutyl]carbamic acid (PubChem CID 175285802) has the molecular formula C38H41ClF5N5O8S3 and a molecular weight of 922.42 g/mol. Its IUPAC name is [(1S,2S)-1-[4-[3-[bis(methylsulfonyl)amino]-4-chloro-1-(2,2,2-trifluoroethyl)indazol-7-yl]-1-(3-methyl-3-methylsulfonylbut-1-ynyl)-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]-2-(3,5-difluorophenyl)-3,3-dimethylbutyl]carbamic acid.

Molecular Properties

• Compound Name: [(1S,2S)-1-[4-[3-[bis(methylsulfonyl)amino]-4-chloro-1-(2,2,2-trifluoroethyl)indazol-7-yl]-1-(3-methyl-3-methylsulfonylbut-1-ynyl)-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]-2-(3,5-difluorophenyl)-3,3-dimethylbutyl]carbamic acid
• PubChem CID: 175285802
• Molecular Formula: C38H41ClF5N5O8S3
• Molecular Weight: 922.42 g/mol
• Exact Mass: 921.17
• IUPAC Name: [(1S,2S)-1-[4-[3-[bis(methylsulfonyl)amino]-4-chloro-1-(2,2,2-trifluoroethyl)indazol-7-yl]-1-(3-methyl-3-methylsulfonylbut-1-ynyl)-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]-2-(3,5-difluorophenyl)-3,3-dimethylbutyl]carbamic acid
• SMILES: CC(C)(C)[C@@H](c1cc(F)cc(F)c1)[C@H](NC(=O)O)c1nc(C#CC(C)(C)S(C)(=O)=O)c2c(c1-c1ccc(Cl)c3c(N(S(C)(=O)=O)S(C)(=O)=O)nn(CC(F)(F)F)c13)CCC2
• InChI: InChI=1S/C38H41ClF5N5O8S3/c1-36(2,3)30(20-16-21(40)18-22(41)17-20)32(46-35(50)51)31-28(24-11-9-10-23(24)27(45-31)14-15-37(4,5)58(6,52)53)25-12-13-26(39)29-33(25)48(19-38(42,43)44)47-34(29)49(59(7,54)55)60(8,56)57/h12-13,16-18,30,32,46H,9-11,19H2,1-8H3,(H,50,51)/t30-,32-/m0/s1
• InChIKey: FOBWISNROFMBLV-CDZUIXILSA-N
• XLogP: 7.12
• TPSA: 185.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	922.42
LogP ≤ 5	7.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1S,2S)-1-[4-[3-[bis(methylsulfonyl)amino]-4-chloro-1-(2,2,2-trifluoroethyl)indazol-7-yl]-1-(3-methyl-3-methylsulfonylbut-1-ynyl)-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]-2-(3,5-difluorophenyl)-3,3-dimethylbutyl]carbamic acid?

The IUPAC name of [(1S,2S)-1-[4-[3-[bis(methylsulfonyl)amino]-4-chloro-1-(2,2,2-trifluoroethyl)indazol-7-yl]-1-(3-methyl-3-methylsulfonylbut-1-ynyl)-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]-2-(3,5-difluorophenyl)-3,3-dimethylbutyl]carbamic acid (CID 175285802) is [(1S,2S)-1-[4-[3-[bis(methylsulfonyl)amino]-4-chloro-1-(2,2,2-trifluoroethyl)indazol-7-yl]-1-(3-methyl-3-methylsulfonylbut-1-ynyl)-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]-2-(3,5-difluorophenyl)-3,3-dimethylbutyl]carbamic acid.

What is the SMILES notation for [(1S,2S)-1-[4-[3-[bis(methylsulfonyl)amino]-4-chloro-1-(2,2,2-trifluoroethyl)indazol-7-yl]-1-(3-methyl-3-methylsulfonylbut-1-ynyl)-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]-2-(3,5-difluorophenyl)-3,3-dimethylbutyl]carbamic acid?

The canonical SMILES for [(1S,2S)-1-[4-[3-[bis(methylsulfonyl)amino]-4-chloro-1-(2,2,2-trifluoroethyl)indazol-7-yl]-1-(3-methyl-3-methylsulfonylbut-1-ynyl)-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]-2-(3,5-difluorophenyl)-3,3-dimethylbutyl]carbamic acid is CC(C)(C)[C@@H](c1cc(F)cc(F)c1)[C@H](NC(=O)O)c1nc(C#CC(C)(C)S(C)(=O)=O)c2c(c1-c1ccc(Cl)c3c(N(S(C)(=O)=O)S(C)(=O)=O)nn(CC(F)(F)F)c13)CCC2.

What is the InChIKey of [(1S,2S)-1-[4-[3-[bis(methylsulfonyl)amino]-4-chloro-1-(2,2,2-trifluoroethyl)indazol-7-yl]-1-(3-methyl-3-methylsulfonylbut-1-ynyl)-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]-2-(3,5-difluorophenyl)-3,3-dimethylbutyl]carbamic acid?

The InChIKey is FOBWISNROFMBLV-CDZUIXILSA-N. The full InChI is InChI=1S/C38H41ClF5N5O8S3/c1-36(2,3)30(20-16-21(40)18-22(41)17-20)32(46-35(50)51)31-28(24-11-9-10-23(24)27(45-31)14-15-37(4,5)58(6,52)53)25-12-13-26(39)29-33(25)48(19-38(42,43)44)47-34(29)49(59(7,54)55)60(8,56)57/h12-13,16-18,30,32,46H,9-11,19H2,1-8H3,(H,50,51)/t30-,32-/m0/s1.

What are the key properties of [(1S,2S)-1-[4-[3-[bis(methylsulfonyl)amino]-4-chloro-1-(2,2,2-trifluoroethyl)indazol-7-yl]-1-(3-methyl-3-methylsulfonylbut-1-ynyl)-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]-2-(3,5-difluorophenyl)-3,3-dimethylbutyl]carbamic acid?

[(1S,2S)-1-[4-[3-[bis(methylsulfonyl)amino]-4-chloro-1-(2,2,2-trifluoroethyl)indazol-7-yl]-1-(3-methyl-3-methylsulfonylbut-1-ynyl)-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]-2-(3,5-difluorophenyl)-3,3-dimethylbutyl]carbamic acid has a molecular weight of 922.42 g/mol, XLogP of 7.12, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2S)-1-[4-[3-[bis(methylsulfonyl)amino]-4-chloro-1-(2,2,2-trifluoroethyl)indazol-7-yl]-1-(3-methyl-3-methylsulfonylbut-1-ynyl)-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]-2-(3,5-difluorophenyl)-3,3-dimethylbutyl]carbamic acid is sourced from PubChem (CID 175285802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).