tert-butyl N-[(1S)-1-[4-[4-chloro-3-(cyclopropylsulfonylamino)-1-(1,2,2-trifluoroethyl)indazol-7-yl]-1-(3-methyl-3-methylsulfonylbut-1-ynyl)-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]-2-(3,5-difluorophenyl)ethyl]carbamate

C39H41ClF5N5O6S2 — CID 175500393

About tert-butyl N-[(1S)-1-[4-[4-chloro-3-(cyclopropylsulfonylamino)-1-(1,2,2-trifluoroethyl)indazol-7-yl]-1-(3-methyl-3-methylsulfonylbut-1-ynyl)-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]-2-(3,5-difluorophenyl)ethyl]carbamate

tert-butyl N-[(1S)-1-[4-[4-chloro-3-(cyclopropylsulfonylamino)-1-(1,2,2-trifluoroethyl)indazol-7-yl]-1-(3-methyl-3-methylsulfonylbut-1-ynyl)-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]-2-(3,5-difluorophenyl)ethyl]carbamate (PubChem CID 175500393) has the molecular formula C39H41ClF5N5O6S2 and a molecular weight of 870.36 g/mol. Its IUPAC name is tert-butyl N-[(1S)-1-[4-[4-chloro-3-(cyclopropylsulfonylamino)-1-(1,2,2-trifluoroethyl)indazol-7-yl]-1-(3-methyl-3-methylsulfonylbut-1-ynyl)-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]-2-(3,5-difluorophenyl)ethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(1S)-1-[4-[4-chloro-3-(cyclopropylsulfonylamino)-1-(1,2,2-trifluoroethyl)indazol-7-yl]-1-(3-methyl-3-methylsulfonylbut-1-ynyl)-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]-2-(3,5-difluorophenyl)ethyl]carbamate
• PubChem CID: 175500393
• Molecular Formula: C39H41ClF5N5O6S2
• Molecular Weight: 870.36 g/mol
• Exact Mass: 869.21
• IUPAC Name: tert-butyl N-[(1S)-1-[4-[4-chloro-3-(cyclopropylsulfonylamino)-1-(1,2,2-trifluoroethyl)indazol-7-yl]-1-(3-methyl-3-methylsulfonylbut-1-ynyl)-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]-2-(3,5-difluorophenyl)ethyl]carbamate
• SMILES: CC(C)(C)OC(=O)N[C@@H](Cc1cc(F)cc(F)c1)c1nc(C#CC(C)(C)S(C)(=O)=O)c2c(c1-c1ccc(Cl)c3c(NS(=O)(=O)C4CC4)nn(C(F)C(F)F)c13)CCC2
• InChI: InChI=1S/C39H41ClF5N5O6S2/c1-38(2,3)56-37(51)47-29(18-20-16-21(41)19-22(42)17-20)32-30(25-9-7-8-24(25)28(46-32)14-15-39(4,5)57(6,52)53)26-12-13-27(40)31-33(26)50(35(45)34(43)44)48-36(31)49-58(54,55)23-10-11-23/h12-13,16-17,19,23,29,34-35H,7-11,18H2,1-6H3,(H,47,51)(H,48,49)/t29-,35?/m0/s1
• InChIKey: UIXSOSJIODNZPK-SZVSUXHCSA-N
• XLogP: 8.14
• TPSA: 149.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	870.36
LogP ≤ 5	8.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of tert-butyl N-[(1S)-1-[4-[4-chloro-3-(cyclopropylsulfonylamino)-1-(1,2,2-trifluoroethyl)indazol-7-yl]-1-(3-methyl-3-methylsulfonylbut-1-ynyl)-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]-2-(3,5-difluorophenyl)ethyl]carbamate (CID 175500393) is tert-butyl N-[(1S)-1-[4-[4-chloro-3-(cyclopropylsulfonylamino)-1-(1,2,2-trifluoroethyl)indazol-7-yl]-1-(3-methyl-3-methylsulfonylbut-1-ynyl)-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]-2-(3,5-difluorophenyl)ethyl]carbamate.

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

The canonical SMILES for tert-butyl N-[(1S)-1-[4-[4-chloro-3-(cyclopropylsulfonylamino)-1-(1,2,2-trifluoroethyl)indazol-7-yl]-1-(3-methyl-3-methylsulfonylbut-1-ynyl)-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]-2-(3,5-difluorophenyl)ethyl]carbamate is CC(C)(C)OC(=O)N[C@@H](Cc1cc(F)cc(F)c1)c1nc(C#CC(C)(C)S(C)(=O)=O)c2c(c1-c1ccc(Cl)c3c(NS(=O)(=O)C4CC4)nn(C(F)C(F)F)c13)CCC2.

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

The InChIKey is UIXSOSJIODNZPK-SZVSUXHCSA-N. The full InChI is InChI=1S/C39H41ClF5N5O6S2/c1-38(2,3)56-37(51)47-29(18-20-16-21(41)19-22(42)17-20)32-30(25-9-7-8-24(25)28(46-32)14-15-39(4,5)57(6,52)53)26-12-13-27(40)31-33(26)50(35(45)34(43)44)48-36(31)49-58(54,55)23-10-11-23/h12-13,16-17,19,23,29,34-35H,7-11,18H2,1-6H3,(H,47,51)(H,48,49)/t29-,35?/m0/s1.

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

tert-butyl N-[(1S)-1-[4-[4-chloro-3-(cyclopropylsulfonylamino)-1-(1,2,2-trifluoroethyl)indazol-7-yl]-1-(3-methyl-3-methylsulfonylbut-1-ynyl)-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]-2-(3,5-difluorophenyl)ethyl]carbamate has a molecular weight of 870.36 g/mol, XLogP of 8.14, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(1S)-1-[4-[4-chloro-3-(cyclopropylsulfonylamino)-1-(1,2,2-trifluoroethyl)indazol-7-yl]-1-(3-methyl-3-methylsulfonylbut-1-ynyl)-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]-2-(3,5-difluorophenyl)ethyl]carbamate is sourced from PubChem (CID 175500393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).