N-[1-[3-[4-chloro-3-(methylsulfanylamino)-1-(2,2,2-trifluoroethyl)indazol-7-yl]-6-(3-methyl-3-methylsulfinylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[5-(fluoromethyl)-3,4-dimethylpyrazol-1-yl]acetamide

C37H36ClF6N7O2S2 — CID 168914432

About N-[1-[3-[4-chloro-3-(methylsulfanylamino)-1-(2,2,2-trifluoroethyl)indazol-7-yl]-6-(3-methyl-3-methylsulfinylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[5-(fluoromethyl)-3,4-dimethylpyrazol-1-yl]acetamide

N-[1-[3-[4-chloro-3-(methylsulfanylamino)-1-(2,2,2-trifluoroethyl)indazol-7-yl]-6-(3-methyl-3-methylsulfinylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[5-(fluoromethyl)-3,4-dimethylpyrazol-1-yl]acetamide (PubChem CID 168914432) has the molecular formula C37H36ClF6N7O2S2 and a molecular weight of 824.32 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-methylsulfinylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[5-(fluoromethyl)-3,4-dimethylpyrazol-1-yl]acetamide.

Molecular Properties

• Compound Name: N-[1-[3-[4-chloro-3-(methylsulfanylamino)-1-(2,2,2-trifluoroethyl)indazol-7-yl]-6-(3-methyl-3-methylsulfinylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[5-(fluoromethyl)-3,4-dimethylpyrazol-1-yl]acetamide
• PubChem CID: 168914432
• Molecular Formula: C37H36ClF6N7O2S2
• Molecular Weight: 824.32 g/mol
• Exact Mass: 823.20
• IUPAC Name: N-[1-[3-[4-chloro-3-(methylsulfanylamino)-1-(2,2,2-trifluoroethyl)indazol-7-yl]-6-(3-methyl-3-methylsulfinylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[5-(fluoromethyl)-3,4-dimethylpyrazol-1-yl]acetamide
• SMILES: CSNc1nn(CC(F)(F)F)c2c(-c3ccc(C#CC(C)(C)S(C)=O)nc3C(Cc3cc(F)cc(F)c3)NC(=O)Cn3nc(C)c(C)c3CF)ccc(Cl)c12
• InChI: InChI=1S/C37H36ClF6N7O2S2/c1-20-21(2)47-50(30(20)17-39)18-31(52)46-29(15-22-13-23(40)16-24(41)14-22)33-26(8-7-25(45-33)11-12-36(3,4)55(6)53)27-9-10-28(38)32-34(27)51(19-37(42,43)44)48-35(32)49-54-5/h7-10,13-14,16,29H,15,17-19H2,1-6H3,(H,46,52)(H,48,49)
• InChIKey: BGDVKDDDRCWZHY-UHFFFAOYSA-N
• XLogP: 8.17
• TPSA: 106.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	824.32
LogP ≤ 5	8.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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-methylsulfinylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[5-(fluoromethyl)-3,4-dimethylpyrazol-1-yl]acetamide?

The IUPAC name of N-[1-[3-[4-chloro-3-(methylsulfanylamino)-1-(2,2,2-trifluoroethyl)indazol-7-yl]-6-(3-methyl-3-methylsulfinylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[5-(fluoromethyl)-3,4-dimethylpyrazol-1-yl]acetamide (CID 168914432) is N-[1-[3-[4-chloro-3-(methylsulfanylamino)-1-(2,2,2-trifluoroethyl)indazol-7-yl]-6-(3-methyl-3-methylsulfinylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[5-(fluoromethyl)-3,4-dimethylpyrazol-1-yl]acetamide.

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-methylsulfinylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[5-(fluoromethyl)-3,4-dimethylpyrazol-1-yl]acetamide?

The canonical SMILES for N-[1-[3-[4-chloro-3-(methylsulfanylamino)-1-(2,2,2-trifluoroethyl)indazol-7-yl]-6-(3-methyl-3-methylsulfinylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[5-(fluoromethyl)-3,4-dimethylpyrazol-1-yl]acetamide is CSNc1nn(CC(F)(F)F)c2c(-c3ccc(C#CC(C)(C)S(C)=O)nc3C(Cc3cc(F)cc(F)c3)NC(=O)Cn3nc(C)c(C)c3CF)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-methylsulfinylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[5-(fluoromethyl)-3,4-dimethylpyrazol-1-yl]acetamide?

The InChIKey is BGDVKDDDRCWZHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H36ClF6N7O2S2/c1-20-21(2)47-50(30(20)17-39)18-31(52)46-29(15-22-13-23(40)16-24(41)14-22)33-26(8-7-25(45-33)11-12-36(3,4)55(6)53)27-9-10-28(38)32-34(27)51(19-37(42,43)44)48-35(32)49-54-5/h7-10,13-14,16,29H,15,17-19H2,1-6H3,(H,46,52)(H,48,49).

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-methylsulfinylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[5-(fluoromethyl)-3,4-dimethylpyrazol-1-yl]acetamide?

N-[1-[3-[4-chloro-3-(methylsulfanylamino)-1-(2,2,2-trifluoroethyl)indazol-7-yl]-6-(3-methyl-3-methylsulfinylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[5-(fluoromethyl)-3,4-dimethylpyrazol-1-yl]acetamide has a molecular weight of 824.32 g/mol, XLogP of 8.17, 12 rotatable bonds, 2 hydrogen bond donors, and 9 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-methylsulfinylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[5-(fluoromethyl)-3,4-dimethylpyrazol-1-yl]acetamide is sourced from PubChem (CID 168914432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).