N-[4-chloro-7-[2-[1-[[2-[(4S)-6,6-difluoro-4-methyl-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-6-(3-methyl-3-methylsulfanylbut-1-ynyl)-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indazol-3-yl]-N-methylsulfinylpyrrolidine-1-carboxamide

C44H41ClF10N8O3S2 — CID 168916227

About N-[4-chloro-7-[2-[1-[[2-[(4S)-6,6-difluoro-4-methyl-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-6-(3-methyl-3-methylsulfanylbut-1-ynyl)-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indazol-3-yl]-N-methylsulfinylpyrrolidine-1-carboxamide

N-[4-chloro-7-[2-[1-[[2-[(4S)-6,6-difluoro-4-methyl-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-6-(3-methyl-3-methylsulfanylbut-1-ynyl)-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indazol-3-yl]-N-methylsulfinylpyrrolidine-1-carboxamide (PubChem CID 168916227) has the molecular formula C44H41ClF10N8O3S2 and a molecular weight of 1019.43 g/mol. Its IUPAC name is N-[4-chloro-7-[2-[1-[[2-[(4S)-6,6-difluoro-4-methyl-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-6-(3-methyl-3-methylsulfanylbut-1-ynyl)-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indazol-3-yl]-N-methylsulfinylpyrrolidine-1-carboxamide.

Molecular Properties

• Compound Name: N-[4-chloro-7-[2-[1-[[2-[(4S)-6,6-difluoro-4-methyl-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-6-(3-methyl-3-methylsulfanylbut-1-ynyl)-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indazol-3-yl]-N-methylsulfinylpyrrolidine-1-carboxamide
• PubChem CID: 168916227
• Molecular Formula: C44H41ClF10N8O3S2
• Molecular Weight: 1019.43 g/mol
• Exact Mass: 1018.23
• IUPAC Name: N-[4-chloro-7-[2-[1-[[2-[(4S)-6,6-difluoro-4-methyl-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-6-(3-methyl-3-methylsulfanylbut-1-ynyl)-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indazol-3-yl]-N-methylsulfinylpyrrolidine-1-carboxamide
• SMILES: CSC(C)(C)C#Cc1ccc(-c2ccc(Cl)c3c(N(C(=O)N4CCCC4)S(C)=O)nn(CC(F)(F)F)c23)c(C(Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(F)(F)F)c3c2C(F)(F)C[C@@H]3C)n1
• InChI: InChI=1S/C44H41ClF10N8O3S2/c1-23-20-42(48,49)38-33(23)37(44(53,54)55)58-61(38)21-32(64)57-31(18-24-16-25(46)19-26(47)17-24)35-28(9-8-27(56-35)12-13-41(2,3)67-4)29-10-11-30(45)34-36(29)62(22-43(50,51)52)59-39(34)63(68(5)66)40(65)60-14-6-7-15-60/h8-11,16-17,19,23,31H,6-7,14-15,18,20-22H2,1-5H3,(H,57,64)/t23-,31?,68?/m0/s1
• InChIKey: NNGCLQGNSILXHI-YZBOCAQWSA-N
• XLogP: 10.32
• TPSA: 118.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1019.43
LogP ≤ 5	10.32
H-Bond Donors ≤ 5	1
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 N-[4-chloro-7-[2-[1-[[2-[(4S)-6,6-difluoro-4-methyl-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-6-(3-methyl-3-methylsulfanylbut-1-ynyl)-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indazol-3-yl]-N-methylsulfinylpyrrolidine-1-carboxamide?

The IUPAC name of N-[4-chloro-7-[2-[1-[[2-[(4S)-6,6-difluoro-4-methyl-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-6-(3-methyl-3-methylsulfanylbut-1-ynyl)-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indazol-3-yl]-N-methylsulfinylpyrrolidine-1-carboxamide (CID 168916227) is N-[4-chloro-7-[2-[1-[[2-[(4S)-6,6-difluoro-4-methyl-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-6-(3-methyl-3-methylsulfanylbut-1-ynyl)-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indazol-3-yl]-N-methylsulfinylpyrrolidine-1-carboxamide.

What is the SMILES notation for N-[4-chloro-7-[2-[1-[[2-[(4S)-6,6-difluoro-4-methyl-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-6-(3-methyl-3-methylsulfanylbut-1-ynyl)-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indazol-3-yl]-N-methylsulfinylpyrrolidine-1-carboxamide?

The canonical SMILES for N-[4-chloro-7-[2-[1-[[2-[(4S)-6,6-difluoro-4-methyl-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-6-(3-methyl-3-methylsulfanylbut-1-ynyl)-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indazol-3-yl]-N-methylsulfinylpyrrolidine-1-carboxamide is CSC(C)(C)C#Cc1ccc(-c2ccc(Cl)c3c(N(C(=O)N4CCCC4)S(C)=O)nn(CC(F)(F)F)c23)c(C(Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(F)(F)F)c3c2C(F)(F)C[C@@H]3C)n1.

What is the InChIKey of N-[4-chloro-7-[2-[1-[[2-[(4S)-6,6-difluoro-4-methyl-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-6-(3-methyl-3-methylsulfanylbut-1-ynyl)-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indazol-3-yl]-N-methylsulfinylpyrrolidine-1-carboxamide?

The InChIKey is NNGCLQGNSILXHI-YZBOCAQWSA-N. The full InChI is InChI=1S/C44H41ClF10N8O3S2/c1-23-20-42(48,49)38-33(23)37(44(53,54)55)58-61(38)21-32(64)57-31(18-24-16-25(46)19-26(47)17-24)35-28(9-8-27(56-35)12-13-41(2,3)67-4)29-10-11-30(45)34-36(29)62(22-43(50,51)52)59-39(34)63(68(5)66)40(65)60-14-6-7-15-60/h8-11,16-17,19,23,31H,6-7,14-15,18,20-22H2,1-5H3,(H,57,64)/t23-,31?,68?/m0/s1.

What are the key properties of N-[4-chloro-7-[2-[1-[[2-[(4S)-6,6-difluoro-4-methyl-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-6-(3-methyl-3-methylsulfanylbut-1-ynyl)-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indazol-3-yl]-N-methylsulfinylpyrrolidine-1-carboxamide?

N-[4-chloro-7-[2-[1-[[2-[(4S)-6,6-difluoro-4-methyl-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-6-(3-methyl-3-methylsulfanylbut-1-ynyl)-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indazol-3-yl]-N-methylsulfinylpyrrolidine-1-carboxamide has a molecular weight of 1019.43 g/mol, XLogP of 10.32, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-chloro-7-[2-[1-[[2-[(4S)-6,6-difluoro-4-methyl-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-6-(3-methyl-3-methylsulfanylbut-1-ynyl)-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indazol-3-yl]-N-methylsulfinylpyrrolidine-1-carboxamide is sourced from PubChem (CID 168916227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).