N-[1-[3-[3-[[3-aminopropyl(methyl)carbamoyl]-methylsulfanylamino]-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-[6,6-difluoro-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetamide

C43H42ClF10N9O2S2 — CID 168915778

About N-[1-[3-[3-[[3-aminopropyl(methyl)carbamoyl]-methylsulfanylamino]-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-[6,6-difluoro-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetamide

N-[1-[3-[3-[[3-aminopropyl(methyl)carbamoyl]-methylsulfanylamino]-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-[6,6-difluoro-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetamide (PubChem CID 168915778) has the molecular formula C43H42ClF10N9O2S2 and a molecular weight of 1006.44 g/mol. Its IUPAC name is N-[1-[3-[3-[[3-aminopropyl(methyl)carbamoyl]-methylsulfanylamino]-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-[6,6-difluoro-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetamide.

Molecular Properties

• Compound Name: N-[1-[3-[3-[[3-aminopropyl(methyl)carbamoyl]-methylsulfanylamino]-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-[6,6-difluoro-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetamide
• PubChem CID: 168915778
• Molecular Formula: C43H42ClF10N9O2S2
• Molecular Weight: 1006.44 g/mol
• Exact Mass: 1005.24
• IUPAC Name: N-[1-[3-[3-[[3-aminopropyl(methyl)carbamoyl]-methylsulfanylamino]-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-[6,6-difluoro-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetamide
• SMILES: CSN(C(=O)N(C)CCCN)c1nn(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)CC4)ccc(Cl)c12
• InChI: InChI=1S/C43H42ClF10N9O2S2/c1-40(2,66-4)13-11-26-7-8-27(28-9-10-30(44)33-35(28)62(22-42(49,50)51)59-38(33)63(67-5)39(65)60(3)16-6-15-55)34(56-26)31(19-23-17-24(45)20-25(46)18-23)57-32(64)21-61-37-29(12-14-41(37,47)48)36(58-61)43(52,53)54/h7-10,17-18,20,31H,6,12,14-16,19,21-22,55H2,1-5H3,(H,57,64)
• InChIKey: UGRXUZXANWUZMP-UHFFFAOYSA-N
• XLogP: 9.92
• TPSA: 127.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1006.44
LogP ≤ 5	9.92
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-[3-[[3-aminopropyl(methyl)carbamoyl]-methylsulfanylamino]-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-[6,6-difluoro-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetamide?

The IUPAC name of N-[1-[3-[3-[[3-aminopropyl(methyl)carbamoyl]-methylsulfanylamino]-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-[6,6-difluoro-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetamide (CID 168915778) is N-[1-[3-[3-[[3-aminopropyl(methyl)carbamoyl]-methylsulfanylamino]-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-[6,6-difluoro-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetamide.

What is the SMILES notation for N-[1-[3-[3-[[3-aminopropyl(methyl)carbamoyl]-methylsulfanylamino]-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-[6,6-difluoro-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetamide?

The canonical SMILES for N-[1-[3-[3-[[3-aminopropyl(methyl)carbamoyl]-methylsulfanylamino]-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-[6,6-difluoro-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetamide is CSN(C(=O)N(C)CCCN)c1nn(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)CC4)ccc(Cl)c12.

What is the InChIKey of N-[1-[3-[3-[[3-aminopropyl(methyl)carbamoyl]-methylsulfanylamino]-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-[6,6-difluoro-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetamide?

The InChIKey is UGRXUZXANWUZMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H42ClF10N9O2S2/c1-40(2,66-4)13-11-26-7-8-27(28-9-10-30(44)33-35(28)62(22-42(49,50)51)59-38(33)63(67-5)39(65)60(3)16-6-15-55)34(56-26)31(19-23-17-24(45)20-25(46)18-23)57-32(64)21-61-37-29(12-14-41(37,47)48)36(58-61)43(52,53)54/h7-10,17-18,20,31H,6,12,14-16,19,21-22,55H2,1-5H3,(H,57,64).

What are the key properties of N-[1-[3-[3-[[3-aminopropyl(methyl)carbamoyl]-methylsulfanylamino]-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-[6,6-difluoro-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetamide?

N-[1-[3-[3-[[3-aminopropyl(methyl)carbamoyl]-methylsulfanylamino]-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-[6,6-difluoro-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetamide has a molecular weight of 1006.44 g/mol, XLogP of 9.92, 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]-methylsulfanylamino]-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-[6,6-difluoro-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetamide is sourced from PubChem (CID 168915778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).