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

C34H33ClF5N5O4S2 — CID 175500412

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

N-[7-[3-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-1-(3-methyl-3-methylsulfonylbut-1-ynyl)-6,7-dihydro-5H-cyclopenta[c]pyridin-4-yl]-4-chloro-1-(1,2,2-trifluoroethyl)indazol-3-yl]cyclopropanesulfonamide (PubChem CID 175500412) has the molecular formula C34H33ClF5N5O4S2 and a molecular weight of 770.25 g/mol. Its IUPAC name is N-[7-[3-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-1-(3-methyl-3-methylsulfonylbut-1-ynyl)-6,7-dihydro-5H-cyclopenta[c]pyridin-4-yl]-4-chloro-1-(1,2,2-trifluoroethyl)indazol-3-yl]cyclopropanesulfonamide.

Molecular Properties

• Compound Name: N-[7-[3-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-1-(3-methyl-3-methylsulfonylbut-1-ynyl)-6,7-dihydro-5H-cyclopenta[c]pyridin-4-yl]-4-chloro-1-(1,2,2-trifluoroethyl)indazol-3-yl]cyclopropanesulfonamide
• PubChem CID: 175500412
• Molecular Formula: C34H33ClF5N5O4S2
• Molecular Weight: 770.25 g/mol
• Exact Mass: 769.16
• IUPAC Name: N-[7-[3-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-1-(3-methyl-3-methylsulfonylbut-1-ynyl)-6,7-dihydro-5H-cyclopenta[c]pyridin-4-yl]-4-chloro-1-(1,2,2-trifluoroethyl)indazol-3-yl]cyclopropanesulfonamide
• SMILES: CC(C)(C#Cc1nc([C@@H](N)Cc2cc(F)cc(F)c2)c(-c2ccc(Cl)c3c(NS(=O)(=O)C4CC4)nn(C(F)C(F)F)c23)c2c1CCC2)S(C)(=O)=O
• InChI: InChI=1S/C34H33ClF5N5O4S2/c1-34(2,50(3,46)47)12-11-26-21-5-4-6-22(21)27(29(42-26)25(41)15-17-13-18(36)16-19(37)14-17)23-9-10-24(35)28-30(23)45(32(40)31(38)39)43-33(28)44-51(48,49)20-7-8-20/h9-10,13-14,16,20,25,31-32H,4-8,15,41H2,1-3H3,(H,43,44)/t25-,32?/m0/s1
• InChIKey: JEMQYXNJHGDMDT-HKIGIVDHSA-N
• XLogP: 6.57
• TPSA: 137.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	770.25
LogP ≤ 5	6.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[7-[3-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-1-(3-methyl-3-methylsulfonylbut-1-ynyl)-6,7-dihydro-5H-cyclopenta[c]pyridin-4-yl]-4-chloro-1-(1,2,2-trifluoroethyl)indazol-3-yl]cyclopropanesulfonamide (CID 175500412) is N-[7-[3-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-1-(3-methyl-3-methylsulfonylbut-1-ynyl)-6,7-dihydro-5H-cyclopenta[c]pyridin-4-yl]-4-chloro-1-(1,2,2-trifluoroethyl)indazol-3-yl]cyclopropanesulfonamide.

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

The canonical SMILES for N-[7-[3-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-1-(3-methyl-3-methylsulfonylbut-1-ynyl)-6,7-dihydro-5H-cyclopenta[c]pyridin-4-yl]-4-chloro-1-(1,2,2-trifluoroethyl)indazol-3-yl]cyclopropanesulfonamide is CC(C)(C#Cc1nc([C@@H](N)Cc2cc(F)cc(F)c2)c(-c2ccc(Cl)c3c(NS(=O)(=O)C4CC4)nn(C(F)C(F)F)c23)c2c1CCC2)S(C)(=O)=O.

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

The InChIKey is JEMQYXNJHGDMDT-HKIGIVDHSA-N. The full InChI is InChI=1S/C34H33ClF5N5O4S2/c1-34(2,50(3,46)47)12-11-26-21-5-4-6-22(21)27(29(42-26)25(41)15-17-13-18(36)16-19(37)14-17)23-9-10-24(35)28-30(23)45(32(40)31(38)39)43-33(28)44-51(48,49)20-7-8-20/h9-10,13-14,16,20,25,31-32H,4-8,15,41H2,1-3H3,(H,43,44)/t25-,32?/m0/s1.

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

N-[7-[3-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-1-(3-methyl-3-methylsulfonylbut-1-ynyl)-6,7-dihydro-5H-cyclopenta[c]pyridin-4-yl]-4-chloro-1-(1,2,2-trifluoroethyl)indazol-3-yl]cyclopropanesulfonamide has a molecular weight of 770.25 g/mol, XLogP of 6.57, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[7-[3-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-1-(3-methyl-3-methylsulfonylbut-1-ynyl)-6,7-dihydro-5H-cyclopenta[c]pyridin-4-yl]-4-chloro-1-(1,2,2-trifluoroethyl)indazol-3-yl]cyclopropanesulfonamide is sourced from PubChem (CID 175500412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).