N-[4-chloro-7-[2-[2-(3,5-difluorophenyl)-1-(methylamino)ethyl]-6-(3-methyl-3-methylsulfanylbut-1-ynyl)-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indazol-3-yl]-N-methylsulfanylcarbamoyl chloride

C31H28Cl2F5N5OS2 — CID 168916158

About N-[4-chloro-7-[2-[2-(3,5-difluorophenyl)-1-(methylamino)ethyl]-6-(3-methyl-3-methylsulfanylbut-1-ynyl)-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indazol-3-yl]-N-methylsulfanylcarbamoyl chloride

N-[4-chloro-7-[2-[2-(3,5-difluorophenyl)-1-(methylamino)ethyl]-6-(3-methyl-3-methylsulfanylbut-1-ynyl)-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indazol-3-yl]-N-methylsulfanylcarbamoyl chloride (PubChem CID 168916158) has the molecular formula C31H28Cl2F5N5OS2 and a molecular weight of 716.63 g/mol. Its IUPAC name is N-[4-chloro-7-[2-[2-(3,5-difluorophenyl)-1-(methylamino)ethyl]-6-(3-methyl-3-methylsulfanylbut-1-ynyl)-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indazol-3-yl]-N-methylsulfanylcarbamoyl chloride.

Molecular Properties

• Compound Name: N-[4-chloro-7-[2-[2-(3,5-difluorophenyl)-1-(methylamino)ethyl]-6-(3-methyl-3-methylsulfanylbut-1-ynyl)-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indazol-3-yl]-N-methylsulfanylcarbamoyl chloride
• PubChem CID: 168916158
• Molecular Formula: C31H28Cl2F5N5OS2
• Molecular Weight: 716.63 g/mol
• Exact Mass: 715.10
• IUPAC Name: N-[4-chloro-7-[2-[2-(3,5-difluorophenyl)-1-(methylamino)ethyl]-6-(3-methyl-3-methylsulfanylbut-1-ynyl)-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indazol-3-yl]-N-methylsulfanylcarbamoyl chloride
• SMILES: CNC(Cc1cc(F)cc(F)c1)c1nc(C#CC(C)(C)SC)ccc1-c1ccc(Cl)c2c(N(SC)C(=O)Cl)nn(CC(F)(F)F)c12
• InChI: InChI=1S/C31H28Cl2F5N5OS2/c1-30(2,45-4)11-10-20-6-7-21(26(40-20)24(39-3)14-17-12-18(34)15-19(35)13-17)22-8-9-23(32)25-27(22)42(16-31(36,37)38)41-28(25)43(46-5)29(33)44/h6-9,12-13,15,24,39H,14,16H2,1-5H3
• InChIKey: WRIMYUCALMXKHR-UHFFFAOYSA-N
• XLogP: 9.03
• TPSA: 63.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	716.63
LogP ≤ 5	9.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'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-[4-chloro-7-[2-[2-(3,5-difluorophenyl)-1-(methylamino)ethyl]-6-(3-methyl-3-methylsulfanylbut-1-ynyl)-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indazol-3-yl]-N-methylsulfanylcarbamoyl chloride?

The IUPAC name of N-[4-chloro-7-[2-[2-(3,5-difluorophenyl)-1-(methylamino)ethyl]-6-(3-methyl-3-methylsulfanylbut-1-ynyl)-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indazol-3-yl]-N-methylsulfanylcarbamoyl chloride (CID 168916158) is N-[4-chloro-7-[2-[2-(3,5-difluorophenyl)-1-(methylamino)ethyl]-6-(3-methyl-3-methylsulfanylbut-1-ynyl)-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indazol-3-yl]-N-methylsulfanylcarbamoyl chloride.

What is the SMILES notation for N-[4-chloro-7-[2-[2-(3,5-difluorophenyl)-1-(methylamino)ethyl]-6-(3-methyl-3-methylsulfanylbut-1-ynyl)-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indazol-3-yl]-N-methylsulfanylcarbamoyl chloride?

The canonical SMILES for N-[4-chloro-7-[2-[2-(3,5-difluorophenyl)-1-(methylamino)ethyl]-6-(3-methyl-3-methylsulfanylbut-1-ynyl)-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indazol-3-yl]-N-methylsulfanylcarbamoyl chloride is CNC(Cc1cc(F)cc(F)c1)c1nc(C#CC(C)(C)SC)ccc1-c1ccc(Cl)c2c(N(SC)C(=O)Cl)nn(CC(F)(F)F)c12.

What is the InChIKey of N-[4-chloro-7-[2-[2-(3,5-difluorophenyl)-1-(methylamino)ethyl]-6-(3-methyl-3-methylsulfanylbut-1-ynyl)-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indazol-3-yl]-N-methylsulfanylcarbamoyl chloride?

The InChIKey is WRIMYUCALMXKHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28Cl2F5N5OS2/c1-30(2,45-4)11-10-20-6-7-21(26(40-20)24(39-3)14-17-12-18(34)15-19(35)13-17)22-8-9-23(32)25-27(22)42(16-31(36,37)38)41-28(25)43(46-5)29(33)44/h6-9,12-13,15,24,39H,14,16H2,1-5H3.

What are the key properties of N-[4-chloro-7-[2-[2-(3,5-difluorophenyl)-1-(methylamino)ethyl]-6-(3-methyl-3-methylsulfanylbut-1-ynyl)-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indazol-3-yl]-N-methylsulfanylcarbamoyl chloride?

N-[4-chloro-7-[2-[2-(3,5-difluorophenyl)-1-(methylamino)ethyl]-6-(3-methyl-3-methylsulfanylbut-1-ynyl)-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indazol-3-yl]-N-methylsulfanylcarbamoyl chloride has a molecular weight of 716.63 g/mol, XLogP of 9.03, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-chloro-7-[2-[2-(3,5-difluorophenyl)-1-(methylamino)ethyl]-6-(3-methyl-3-methylsulfanylbut-1-ynyl)-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indazol-3-yl]-N-methylsulfanylcarbamoyl chloride is sourced from PubChem (CID 168916158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).