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

C31H31ClF5N5S2 — CID 168916206

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

4-chloro-7-[2-[2-(3,5-difluorophenyl)-1-(methylamino)ethyl]-6-(3-methyl-3-methylsulfanylbut-1-ynyl)-3-pyridinyl]-N-methyl-N-methylsulfanyl-1-(2,2,2-trifluoroethyl)indazol-3-amine (PubChem CID 168916206) has the molecular formula C31H31ClF5N5S2 and a molecular weight of 668.20 g/mol. Its IUPAC name is 4-chloro-7-[2-[2-(3,5-difluorophenyl)-1-(methylamino)ethyl]-6-(3-methyl-3-methylsulfanylbut-1-ynyl)-3-pyridinyl]-N-methyl-N-methylsulfanyl-1-(2,2,2-trifluoroethyl)indazol-3-amine.

Molecular Properties

• Compound Name: 4-chloro-7-[2-[2-(3,5-difluorophenyl)-1-(methylamino)ethyl]-6-(3-methyl-3-methylsulfanylbut-1-ynyl)-3-pyridinyl]-N-methyl-N-methylsulfanyl-1-(2,2,2-trifluoroethyl)indazol-3-amine
• PubChem CID: 168916206
• Molecular Formula: C31H31ClF5N5S2
• Molecular Weight: 668.20 g/mol
• Exact Mass: 667.16
• IUPAC Name: 4-chloro-7-[2-[2-(3,5-difluorophenyl)-1-(methylamino)ethyl]-6-(3-methyl-3-methylsulfanylbut-1-ynyl)-3-pyridinyl]-N-methyl-N-methylsulfanyl-1-(2,2,2-trifluoroethyl)indazol-3-amine
• SMILES: CNC(Cc1cc(F)cc(F)c1)c1nc(C#CC(C)(C)SC)ccc1-c1ccc(Cl)c2c(N(C)SC)nn(CC(F)(F)F)c12
• InChI: InChI=1S/C31H31ClF5N5S2/c1-30(2,43-5)12-11-21-7-8-22(27(39-21)25(38-3)15-18-13-19(33)16-20(34)14-18)23-9-10-24(32)26-28(23)42(17-31(35,36)37)40-29(26)41(4)44-6/h7-10,13-14,16,25,38H,15,17H2,1-6H3
• InChIKey: VNMHNUYJLRSFBS-UHFFFAOYSA-N
• XLogP: 8.30
• TPSA: 45.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	668.20
LogP ≤ 5	8.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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

The IUPAC name of 4-chloro-7-[2-[2-(3,5-difluorophenyl)-1-(methylamino)ethyl]-6-(3-methyl-3-methylsulfanylbut-1-ynyl)-3-pyridinyl]-N-methyl-N-methylsulfanyl-1-(2,2,2-trifluoroethyl)indazol-3-amine (CID 168916206) is 4-chloro-7-[2-[2-(3,5-difluorophenyl)-1-(methylamino)ethyl]-6-(3-methyl-3-methylsulfanylbut-1-ynyl)-3-pyridinyl]-N-methyl-N-methylsulfanyl-1-(2,2,2-trifluoroethyl)indazol-3-amine.

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

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

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

The InChIKey is VNMHNUYJLRSFBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31ClF5N5S2/c1-30(2,43-5)12-11-21-7-8-22(27(39-21)25(38-3)15-18-13-19(33)16-20(34)14-18)23-9-10-24(32)26-28(23)42(17-31(35,36)37)40-29(26)41(4)44-6/h7-10,13-14,16,25,38H,15,17H2,1-6H3.

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

4-chloro-7-[2-[2-(3,5-difluorophenyl)-1-(methylamino)ethyl]-6-(3-methyl-3-methylsulfanylbut-1-ynyl)-3-pyridinyl]-N-methyl-N-methylsulfanyl-1-(2,2,2-trifluoroethyl)indazol-3-amine has a molecular weight of 668.20 g/mol, XLogP of 8.30, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-7-[2-[2-(3,5-difluorophenyl)-1-(methylamino)ethyl]-6-(3-methyl-3-methylsulfanylbut-1-ynyl)-3-pyridinyl]-N-methyl-N-methylsulfanyl-1-(2,2,2-trifluoroethyl)indazol-3-amine is sourced from PubChem (CID 168916206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).