N-[1-[3-[4-chloro-3-(methanesulfinamido)-1-(2,2,2-trifluoroethyl)indazol-7-yl]-6-(3-methyl-3-methylsulfanylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[3-(1,1-difluoroethyl)-6-fluoro-6-methyl-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetamide

C40H38ClF8N7O2S2 — CID 168915903

About N-[1-[3-[4-chloro-3-(methanesulfinamido)-1-(2,2,2-trifluoroethyl)indazol-7-yl]-6-(3-methyl-3-methylsulfanylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[3-(1,1-difluoroethyl)-6-fluoro-6-methyl-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetamide

N-[1-[3-[4-chloro-3-(methanesulfinamido)-1-(2,2,2-trifluoroethyl)indazol-7-yl]-6-(3-methyl-3-methylsulfanylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[3-(1,1-difluoroethyl)-6-fluoro-6-methyl-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetamide (PubChem CID 168915903) has the molecular formula C40H38ClF8N7O2S2 and a molecular weight of 900.36 g/mol. Its IUPAC name is N-[1-[3-[4-chloro-3-(methanesulfinamido)-1-(2,2,2-trifluoroethyl)indazol-7-yl]-6-(3-methyl-3-methylsulfanylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[3-(1,1-difluoroethyl)-6-fluoro-6-methyl-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetamide.

Molecular Properties

• Compound Name: N-[1-[3-[4-chloro-3-(methanesulfinamido)-1-(2,2,2-trifluoroethyl)indazol-7-yl]-6-(3-methyl-3-methylsulfanylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[3-(1,1-difluoroethyl)-6-fluoro-6-methyl-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetamide
• PubChem CID: 168915903
• Molecular Formula: C40H38ClF8N7O2S2
• Molecular Weight: 900.36 g/mol
• Exact Mass: 899.21
• IUPAC Name: N-[1-[3-[4-chloro-3-(methanesulfinamido)-1-(2,2,2-trifluoroethyl)indazol-7-yl]-6-(3-methyl-3-methylsulfanylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[3-(1,1-difluoroethyl)-6-fluoro-6-methyl-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetamide
• SMILES: CSC(C)(C)C#Cc1ccc(-c2ccc(Cl)c3c(NS(C)=O)nn(CC(F)(F)F)c23)c(C(Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(C)(F)F)c3c2C(C)(F)CC3)n1
• InChI: InChI=1S/C40H38ClF8N7O2S2/c1-37(2,59-5)13-11-24-7-8-25(26-9-10-28(41)31-33(26)56(20-40(47,48)49)53-36(31)54-60(6)58)32(50-24)29(17-21-15-22(42)18-23(43)16-21)51-30(57)19-55-35-27(12-14-38(35,3)44)34(52-55)39(4,45)46/h7-10,15-16,18,29H,12,14,17,19-20H2,1-6H3,(H,51,57)(H,53,54)
• InChIKey: NJZMKRXVPUBIBQ-UHFFFAOYSA-N
• XLogP: 9.33
• TPSA: 106.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	900.36
LogP ≤ 5	9.33
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-[1-[3-[4-chloro-3-(methanesulfinamido)-1-(2,2,2-trifluoroethyl)indazol-7-yl]-6-(3-methyl-3-methylsulfanylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[3-(1,1-difluoroethyl)-6-fluoro-6-methyl-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetamide?

The IUPAC name of N-[1-[3-[4-chloro-3-(methanesulfinamido)-1-(2,2,2-trifluoroethyl)indazol-7-yl]-6-(3-methyl-3-methylsulfanylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[3-(1,1-difluoroethyl)-6-fluoro-6-methyl-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetamide (CID 168915903) is N-[1-[3-[4-chloro-3-(methanesulfinamido)-1-(2,2,2-trifluoroethyl)indazol-7-yl]-6-(3-methyl-3-methylsulfanylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[3-(1,1-difluoroethyl)-6-fluoro-6-methyl-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetamide.

What is the SMILES notation for N-[1-[3-[4-chloro-3-(methanesulfinamido)-1-(2,2,2-trifluoroethyl)indazol-7-yl]-6-(3-methyl-3-methylsulfanylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[3-(1,1-difluoroethyl)-6-fluoro-6-methyl-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetamide?

The canonical SMILES for N-[1-[3-[4-chloro-3-(methanesulfinamido)-1-(2,2,2-trifluoroethyl)indazol-7-yl]-6-(3-methyl-3-methylsulfanylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[3-(1,1-difluoroethyl)-6-fluoro-6-methyl-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetamide is CSC(C)(C)C#Cc1ccc(-c2ccc(Cl)c3c(NS(C)=O)nn(CC(F)(F)F)c23)c(C(Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(C)(F)F)c3c2C(C)(F)CC3)n1.

What is the InChIKey of N-[1-[3-[4-chloro-3-(methanesulfinamido)-1-(2,2,2-trifluoroethyl)indazol-7-yl]-6-(3-methyl-3-methylsulfanylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[3-(1,1-difluoroethyl)-6-fluoro-6-methyl-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetamide?

The InChIKey is NJZMKRXVPUBIBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H38ClF8N7O2S2/c1-37(2,59-5)13-11-24-7-8-25(26-9-10-28(41)31-33(26)56(20-40(47,48)49)53-36(31)54-60(6)58)32(50-24)29(17-21-15-22(42)18-23(43)16-21)51-30(57)19-55-35-27(12-14-38(35,3)44)34(52-55)39(4,45)46/h7-10,15-16,18,29H,12,14,17,19-20H2,1-6H3,(H,51,57)(H,53,54).

What are the key properties of N-[1-[3-[4-chloro-3-(methanesulfinamido)-1-(2,2,2-trifluoroethyl)indazol-7-yl]-6-(3-methyl-3-methylsulfanylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[3-(1,1-difluoroethyl)-6-fluoro-6-methyl-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetamide?

N-[1-[3-[4-chloro-3-(methanesulfinamido)-1-(2,2,2-trifluoroethyl)indazol-7-yl]-6-(3-methyl-3-methylsulfanylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[3-(1,1-difluoroethyl)-6-fluoro-6-methyl-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetamide has a molecular weight of 900.36 g/mol, XLogP of 9.33, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[3-[4-chloro-3-(methanesulfinamido)-1-(2,2,2-trifluoroethyl)indazol-7-yl]-6-(3-methyl-3-methylsulfanylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[3-(1,1-difluoroethyl)-6-fluoro-6-methyl-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetamide is sourced from PubChem (CID 168915903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).