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

C34H32ClF6N5O8S3 — CID 175286439

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

[(1S)-1-[(6S)-4-[3-[bis(methylsulfonyl)amino]-4-chloro-1-(2,2,2-trifluoroethyl)indazol-7-yl]-6-fluoro-1-(3-methyl-3-methylsulfonylbut-1-ynyl)-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]-2-(3,5-difluorophenyl)ethyl] carbamate (PubChem CID 175286439) has the molecular formula C34H32ClF6N5O8S3 and a molecular weight of 884.30 g/mol. Its IUPAC name is [(1S)-1-[(6S)-4-[3-[bis(methylsulfonyl)amino]-4-chloro-1-(2,2,2-trifluoroethyl)indazol-7-yl]-6-fluoro-1-(3-methyl-3-methylsulfonylbut-1-ynyl)-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]-2-(3,5-difluorophenyl)ethyl] carbamate.

Molecular Properties

• Compound Name: [(1S)-1-[(6S)-4-[3-[bis(methylsulfonyl)amino]-4-chloro-1-(2,2,2-trifluoroethyl)indazol-7-yl]-6-fluoro-1-(3-methyl-3-methylsulfonylbut-1-ynyl)-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]-2-(3,5-difluorophenyl)ethyl] carbamate
• PubChem CID: 175286439
• Molecular Formula: C34H32ClF6N5O8S3
• Molecular Weight: 884.30 g/mol
• Exact Mass: 883.10
• IUPAC Name: [(1S)-1-[(6S)-4-[3-[bis(methylsulfonyl)amino]-4-chloro-1-(2,2,2-trifluoroethyl)indazol-7-yl]-6-fluoro-1-(3-methyl-3-methylsulfonylbut-1-ynyl)-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]-2-(3,5-difluorophenyl)ethyl] carbamate
• SMILES: CC(C)(C#Cc1nc([C@H](Cc2cc(F)cc(F)c2)OC(N)=O)c(-c2ccc(Cl)c3c(N(S(C)(=O)=O)S(C)(=O)=O)nn(CC(F)(F)F)c23)c2c1C[C@@H](F)C2)S(C)(=O)=O
• InChI: InChI=1S/C34H32ClF6N5O8S3/c1-33(2,55(3,48)49)9-8-25-22-14-20(38)15-23(22)27(29(43-25)26(54-32(42)47)12-17-10-18(36)13-19(37)11-17)21-6-7-24(35)28-30(21)45(16-34(39,40)41)44-31(28)46(56(4,50)51)57(5,52)53/h6-7,10-11,13,20,26H,12,14-16H2,1-5H3,(H2,42,47)/t20-,26+/m1/s1
• InChIKey: PYFBDEUZRVRSLV-IBVKSMDESA-N
• XLogP: 5.31
• TPSA: 188.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	884.30
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [(1S)-1-[(6S)-4-[3-[bis(methylsulfonyl)amino]-4-chloro-1-(2,2,2-trifluoroethyl)indazol-7-yl]-6-fluoro-1-(3-methyl-3-methylsulfonylbut-1-ynyl)-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]-2-(3,5-difluorophenyl)ethyl] carbamate (CID 175286439) is [(1S)-1-[(6S)-4-[3-[bis(methylsulfonyl)amino]-4-chloro-1-(2,2,2-trifluoroethyl)indazol-7-yl]-6-fluoro-1-(3-methyl-3-methylsulfonylbut-1-ynyl)-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]-2-(3,5-difluorophenyl)ethyl] carbamate.

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

The canonical SMILES for [(1S)-1-[(6S)-4-[3-[bis(methylsulfonyl)amino]-4-chloro-1-(2,2,2-trifluoroethyl)indazol-7-yl]-6-fluoro-1-(3-methyl-3-methylsulfonylbut-1-ynyl)-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]-2-(3,5-difluorophenyl)ethyl] carbamate is CC(C)(C#Cc1nc([C@H](Cc2cc(F)cc(F)c2)OC(N)=O)c(-c2ccc(Cl)c3c(N(S(C)(=O)=O)S(C)(=O)=O)nn(CC(F)(F)F)c23)c2c1C[C@@H](F)C2)S(C)(=O)=O.

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

The InChIKey is PYFBDEUZRVRSLV-IBVKSMDESA-N. The full InChI is InChI=1S/C34H32ClF6N5O8S3/c1-33(2,55(3,48)49)9-8-25-22-14-20(38)15-23(22)27(29(43-25)26(54-32(42)47)12-17-10-18(36)13-19(37)11-17)21-6-7-24(35)28-30(21)45(16-34(39,40)41)44-31(28)46(56(4,50)51)57(5,52)53/h6-7,10-11,13,20,26H,12,14-16H2,1-5H3,(H2,42,47)/t20-,26+/m1/s1.

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

[(1S)-1-[(6S)-4-[3-[bis(methylsulfonyl)amino]-4-chloro-1-(2,2,2-trifluoroethyl)indazol-7-yl]-6-fluoro-1-(3-methyl-3-methylsulfonylbut-1-ynyl)-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]-2-(3,5-difluorophenyl)ethyl] carbamate has a molecular weight of 884.30 g/mol, XLogP of 5.31, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S)-1-[(6S)-4-[3-[bis(methylsulfonyl)amino]-4-chloro-1-(2,2,2-trifluoroethyl)indazol-7-yl]-6-fluoro-1-(3-methyl-3-methylsulfonylbut-1-ynyl)-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]-2-(3,5-difluorophenyl)ethyl] carbamate is sourced from PubChem (CID 175286439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).