N-[1-[3-[3-[[3-aminopropyl(methyl)carbamoyl]-methylsulfinylamino]-4-chloro-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

C44H44ClF10N9O3S2 — CID 168916042

About N-[1-[3-[3-[[3-aminopropyl(methyl)carbamoyl]-methylsulfinylamino]-4-chloro-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

N-[1-[3-[3-[[3-aminopropyl(methyl)carbamoyl]-methylsulfinylamino]-4-chloro-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 (PubChem CID 168916042) has the molecular formula C44H44ClF10N9O3S2 and a molecular weight of 1036.46 g/mol. Its IUPAC name is N-[1-[3-[3-[[3-aminopropyl(methyl)carbamoyl]-methylsulfinylamino]-4-chloro-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.

Molecular Properties

• Compound Name: N-[1-[3-[3-[[3-aminopropyl(methyl)carbamoyl]-methylsulfinylamino]-4-chloro-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
• PubChem CID: 168916042
• Molecular Formula: C44H44ClF10N9O3S2
• Molecular Weight: 1036.46 g/mol
• Exact Mass: 1035.25
• IUPAC Name: N-[1-[3-[3-[[3-aminopropyl(methyl)carbamoyl]-methylsulfinylamino]-4-chloro-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
• SMILES: CSC(C)(C)C#Cc1ccc(-c2ccc(Cl)c3c(N(C(=O)N(C)CCCN)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/C44H44ClF10N9O3S2/c1-23-20-42(48,49)38-33(23)37(44(53,54)55)59-62(38)21-32(65)58-31(18-24-16-25(46)19-26(47)17-24)35-28(9-8-27(57-35)12-13-41(2,3)68-5)29-10-11-30(45)34-36(29)63(22-43(50,51)52)60-39(34)64(69(6)67)40(66)61(4)15-7-14-56/h8-11,16-17,19,23,31H,7,14-15,18,20-22,56H2,1-6H3,(H,58,65)/t23-,31?,69?/m0/s1
• InChIKey: OJIIOYGMCFYVOV-MEEPWBQCSA-N
• XLogP: 9.50
• TPSA: 144.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1036.46
LogP ≤ 5	9.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[1-[3-[3-[[3-aminopropyl(methyl)carbamoyl]-methylsulfinylamino]-4-chloro-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?

The IUPAC name of N-[1-[3-[3-[[3-aminopropyl(methyl)carbamoyl]-methylsulfinylamino]-4-chloro-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 (CID 168916042) is N-[1-[3-[3-[[3-aminopropyl(methyl)carbamoyl]-methylsulfinylamino]-4-chloro-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.

What is the SMILES notation for N-[1-[3-[3-[[3-aminopropyl(methyl)carbamoyl]-methylsulfinylamino]-4-chloro-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?

The canonical SMILES for N-[1-[3-[3-[[3-aminopropyl(methyl)carbamoyl]-methylsulfinylamino]-4-chloro-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 is CSC(C)(C)C#Cc1ccc(-c2ccc(Cl)c3c(N(C(=O)N(C)CCCN)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-[1-[3-[3-[[3-aminopropyl(methyl)carbamoyl]-methylsulfinylamino]-4-chloro-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?

The InChIKey is OJIIOYGMCFYVOV-MEEPWBQCSA-N. The full InChI is InChI=1S/C44H44ClF10N9O3S2/c1-23-20-42(48,49)38-33(23)37(44(53,54)55)59-62(38)21-32(65)58-31(18-24-16-25(46)19-26(47)17-24)35-28(9-8-27(57-35)12-13-41(2,3)68-5)29-10-11-30(45)34-36(29)63(22-43(50,51)52)60-39(34)64(69(6)67)40(66)61(4)15-7-14-56/h8-11,16-17,19,23,31H,7,14-15,18,20-22,56H2,1-6H3,(H,58,65)/t23-,31?,69?/m0/s1.

What are the key properties of N-[1-[3-[3-[[3-aminopropyl(methyl)carbamoyl]-methylsulfinylamino]-4-chloro-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?

N-[1-[3-[3-[[3-aminopropyl(methyl)carbamoyl]-methylsulfinylamino]-4-chloro-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 has a molecular weight of 1036.46 g/mol, XLogP of 9.50, 14 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[3-[3-[[3-aminopropyl(methyl)carbamoyl]-methylsulfinylamino]-4-chloro-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 is sourced from PubChem (CID 168916042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).