N-[1-[3-[4-chloro-3-[2-hydroxyethyl(methylsulfanyl)amino]-1-(2,2,2-trifluoroethyl)indazol-7-yl]-6-(3-methyl-3-methylsulfinylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(4S)-6,6-difluoro-4-methyl-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetamide

C41H38ClF10N7O3S2 — CID 174109570

About N-[1-[3-[4-chloro-3-[2-hydroxyethyl(methylsulfanyl)amino]-1-(2,2,2-trifluoroethyl)indazol-7-yl]-6-(3-methyl-3-methylsulfinylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(4S)-6,6-difluoro-4-methyl-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetamide

N-[1-[3-[4-chloro-3-[2-hydroxyethyl(methylsulfanyl)amino]-1-(2,2,2-trifluoroethyl)indazol-7-yl]-6-(3-methyl-3-methylsulfinylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(4S)-6,6-difluoro-4-methyl-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetamide (PubChem CID 174109570) has the molecular formula C41H38ClF10N7O3S2 and a molecular weight of 966.37 g/mol. Its IUPAC name is N-[1-[3-[4-chloro-3-[2-hydroxyethyl(methylsulfanyl)amino]-1-(2,2,2-trifluoroethyl)indazol-7-yl]-6-(3-methyl-3-methylsulfinylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(4S)-6,6-difluoro-4-methyl-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetamide.

Molecular Properties

• Compound Name: N-[1-[3-[4-chloro-3-[2-hydroxyethyl(methylsulfanyl)amino]-1-(2,2,2-trifluoroethyl)indazol-7-yl]-6-(3-methyl-3-methylsulfinylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(4S)-6,6-difluoro-4-methyl-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetamide
• PubChem CID: 174109570
• Molecular Formula: C41H38ClF10N7O3S2
• Molecular Weight: 966.37 g/mol
• Exact Mass: 965.20
• IUPAC Name: N-[1-[3-[4-chloro-3-[2-hydroxyethyl(methylsulfanyl)amino]-1-(2,2,2-trifluoroethyl)indazol-7-yl]-6-(3-methyl-3-methylsulfinylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(4S)-6,6-difluoro-4-methyl-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetamide
• SMILES: CSN(CCO)c1nn(CC(F)(F)F)c2c(-c3ccc(C#CC(C)(C)S(C)=O)nc3C(Cc3cc(F)cc(F)c3)NC(=O)Cn3nc(C(F)(F)F)c4c3C(F)(F)C[C@@H]4C)ccc(Cl)c12
• InChI: InChI=1S/C41H38ClF10N7O3S2/c1-21-18-39(45,46)36-31(21)35(41(50,51)52)55-57(36)19-30(61)54-29(16-22-14-23(43)17-24(44)15-22)33-26(7-6-25(53-33)10-11-38(2,3)64(5)62)27-8-9-28(42)32-34(27)58(20-40(47,48)49)56-37(32)59(63-4)12-13-60/h6-9,14-15,17,21,29,60H,12-13,16,18-20H2,1-5H3,(H,54,61)/t21-,29?,64?/m0/s1
• InChIKey: AFLBFUBBYFHQHB-RFYVOIRUSA-N
• XLogP: 9.09
• TPSA: 118.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	966.37
LogP ≤ 5	9.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[1-[3-[4-chloro-3-[2-hydroxyethyl(methylsulfanyl)amino]-1-(2,2,2-trifluoroethyl)indazol-7-yl]-6-(3-methyl-3-methylsulfinylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(4S)-6,6-difluoro-4-methyl-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetamide?

The IUPAC name of N-[1-[3-[4-chloro-3-[2-hydroxyethyl(methylsulfanyl)amino]-1-(2,2,2-trifluoroethyl)indazol-7-yl]-6-(3-methyl-3-methylsulfinylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(4S)-6,6-difluoro-4-methyl-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetamide (CID 174109570) is N-[1-[3-[4-chloro-3-[2-hydroxyethyl(methylsulfanyl)amino]-1-(2,2,2-trifluoroethyl)indazol-7-yl]-6-(3-methyl-3-methylsulfinylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(4S)-6,6-difluoro-4-methyl-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetamide.

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

The canonical SMILES for N-[1-[3-[4-chloro-3-[2-hydroxyethyl(methylsulfanyl)amino]-1-(2,2,2-trifluoroethyl)indazol-7-yl]-6-(3-methyl-3-methylsulfinylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(4S)-6,6-difluoro-4-methyl-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetamide is CSN(CCO)c1nn(CC(F)(F)F)c2c(-c3ccc(C#CC(C)(C)S(C)=O)nc3C(Cc3cc(F)cc(F)c3)NC(=O)Cn3nc(C(F)(F)F)c4c3C(F)(F)C[C@@H]4C)ccc(Cl)c12.

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

The InChIKey is AFLBFUBBYFHQHB-RFYVOIRUSA-N. The full InChI is InChI=1S/C41H38ClF10N7O3S2/c1-21-18-39(45,46)36-31(21)35(41(50,51)52)55-57(36)19-30(61)54-29(16-22-14-23(43)17-24(44)15-22)33-26(7-6-25(53-33)10-11-38(2,3)64(5)62)27-8-9-28(42)32-34(27)58(20-40(47,48)49)56-37(32)59(63-4)12-13-60/h6-9,14-15,17,21,29,60H,12-13,16,18-20H2,1-5H3,(H,54,61)/t21-,29?,64?/m0/s1.

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

N-[1-[3-[4-chloro-3-[2-hydroxyethyl(methylsulfanyl)amino]-1-(2,2,2-trifluoroethyl)indazol-7-yl]-6-(3-methyl-3-methylsulfinylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(4S)-6,6-difluoro-4-methyl-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetamide has a molecular weight of 966.37 g/mol, XLogP of 9.09, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[3-[4-chloro-3-[2-hydroxyethyl(methylsulfanyl)amino]-1-(2,2,2-trifluoroethyl)indazol-7-yl]-6-(3-methyl-3-methylsulfinylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(4S)-6,6-difluoro-4-methyl-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetamide is sourced from PubChem (CID 174109570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).