N-[1-[3-[4-chloro-3-(methylsulfanylamino)-1-(2,2,2-trifluoroethyl)indazol-7-yl]-6-(3-methyl-3-methylsulfanylbut-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;ethane;methanol

C42H44ClF10N7O2S2 — CID 168914629

About N-[1-[3-[4-chloro-3-(methylsulfanylamino)-1-(2,2,2-trifluoroethyl)indazol-7-yl]-6-(3-methyl-3-methylsulfanylbut-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;ethane;methanol

N-[1-[3-[4-chloro-3-(methylsulfanylamino)-1-(2,2,2-trifluoroethyl)indazol-7-yl]-6-(3-methyl-3-methylsulfanylbut-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;ethane;methanol (PubChem CID 168914629) has the molecular formula C42H44ClF10N7O2S2 and a molecular weight of 968.43 g/mol. Its IUPAC name is N-[1-[3-[4-chloro-3-(methylsulfanylamino)-1-(2,2,2-trifluoroethyl)indazol-7-yl]-6-(3-methyl-3-methylsulfanylbut-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;ethane;methanol.

Molecular Properties

• Compound Name: N-[1-[3-[4-chloro-3-(methylsulfanylamino)-1-(2,2,2-trifluoroethyl)indazol-7-yl]-6-(3-methyl-3-methylsulfanylbut-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;ethane;methanol
• PubChem CID: 168914629
• Molecular Formula: C42H44ClF10N7O2S2
• Molecular Weight: 968.43 g/mol
• Exact Mass: 967.25
• IUPAC Name: N-[1-[3-[4-chloro-3-(methylsulfanylamino)-1-(2,2,2-trifluoroethyl)indazol-7-yl]-6-(3-methyl-3-methylsulfanylbut-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;ethane;methanol
• SMILES: CC.CO.CSNc1nn(CC(F)(F)F)c2c(-c3ccc(C#CC(C)(C)SC)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/C39H34ClF10N7OS2.C2H6.CH4O/c1-19-16-37(43,44)34-29(19)33(39(48,49)50)53-56(34)17-28(58)52-27(14-20-12-21(41)15-22(42)13-20)31-24(7-6-23(51-31)10-11-36(2,3)59-4)25-8-9-26(40)30-32(25)57(18-38(45,46)47)54-35(30)55-60-5;2*1-2/h6-9,12-13,15,19,27H,14,16-18H2,1-5H3,(H,52,58)(H,54,55);1-2H3;2H,1H3/t19-,27?;;/m0../s1
• InChIKey: SAWVPKWIYCUISO-KPKSSGFGSA-N
• XLogP: 11.32
• TPSA: 109.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	968.43
LogP ≤ 5	11.32
H-Bond Donors ≤ 5	3
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-(methylsulfanylamino)-1-(2,2,2-trifluoroethyl)indazol-7-yl]-6-(3-methyl-3-methylsulfanylbut-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;ethane;methanol?

The IUPAC name of N-[1-[3-[4-chloro-3-(methylsulfanylamino)-1-(2,2,2-trifluoroethyl)indazol-7-yl]-6-(3-methyl-3-methylsulfanylbut-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;ethane;methanol (CID 168914629) is N-[1-[3-[4-chloro-3-(methylsulfanylamino)-1-(2,2,2-trifluoroethyl)indazol-7-yl]-6-(3-methyl-3-methylsulfanylbut-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;ethane;methanol.

What is the SMILES notation for N-[1-[3-[4-chloro-3-(methylsulfanylamino)-1-(2,2,2-trifluoroethyl)indazol-7-yl]-6-(3-methyl-3-methylsulfanylbut-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;ethane;methanol?

The canonical SMILES for N-[1-[3-[4-chloro-3-(methylsulfanylamino)-1-(2,2,2-trifluoroethyl)indazol-7-yl]-6-(3-methyl-3-methylsulfanylbut-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;ethane;methanol is CC.CO.CSNc1nn(CC(F)(F)F)c2c(-c3ccc(C#CC(C)(C)SC)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-(methylsulfanylamino)-1-(2,2,2-trifluoroethyl)indazol-7-yl]-6-(3-methyl-3-methylsulfanylbut-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;ethane;methanol?

The InChIKey is SAWVPKWIYCUISO-KPKSSGFGSA-N. The full InChI is InChI=1S/C39H34ClF10N7OS2.C2H6.CH4O/c1-19-16-37(43,44)34-29(19)33(39(48,49)50)53-56(34)17-28(58)52-27(14-20-12-21(41)15-22(42)13-20)31-24(7-6-23(51-31)10-11-36(2,3)59-4)25-8-9-26(40)30-32(25)57(18-38(45,46)47)54-35(30)55-60-5;2*1-2/h6-9,12-13,15,19,27H,14,16-18H2,1-5H3,(H,52,58)(H,54,55);1-2H3;2H,1H3/t19-,27?;;/m0../s1.

What are the key properties of N-[1-[3-[4-chloro-3-(methylsulfanylamino)-1-(2,2,2-trifluoroethyl)indazol-7-yl]-6-(3-methyl-3-methylsulfanylbut-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;ethane;methanol?

N-[1-[3-[4-chloro-3-(methylsulfanylamino)-1-(2,2,2-trifluoroethyl)indazol-7-yl]-6-(3-methyl-3-methylsulfanylbut-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;ethane;methanol has a molecular weight of 968.43 g/mol, XLogP of 11.32, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[3-[4-chloro-3-(methylsulfanylamino)-1-(2,2,2-trifluoroethyl)indazol-7-yl]-6-(3-methyl-3-methylsulfanylbut-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;ethane;methanol is sourced from PubChem (CID 168914629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).