sodium 4-chloro-7-[2-[1-[2-[5-(1,1-difluoroethyl)-3-(trifluoromethyl)-4H-pyrazol-4-id-1-yl]ethylideneamino]-2-(3,5-difluorophenyl)ethyl]-6-(3-methyl-3-methylsulfinylbut-1-ynyl)-3-pyridinyl]-N-methylsulfanyl-1-(2,2,2-trifluoroethyl)indazol-3-amine

C37H30ClF10N7NaOS2- — CID 178062293

About sodium 4-chloro-7-[2-[1-[2-[5-(1,1-difluoroethyl)-3-(trifluoromethyl)-4H-pyrazol-4-id-1-yl]ethylideneamino]-2-(3,5-difluorophenyl)ethyl]-6-(3-methyl-3-methylsulfinylbut-1-ynyl)-3-pyridinyl]-N-methylsulfanyl-1-(2,2,2-trifluoroethyl)indazol-3-amine

sodium 4-chloro-7-[2-[1-[2-[5-(1,1-difluoroethyl)-3-(trifluoromethyl)-4H-pyrazol-4-id-1-yl]ethylideneamino]-2-(3,5-difluorophenyl)ethyl]-6-(3-methyl-3-methylsulfinylbut-1-ynyl)-3-pyridinyl]-N-methylsulfanyl-1-(2,2,2-trifluoroethyl)indazol-3-amine (PubChem CID 178062293) has the molecular formula C37H30ClF10N7NaOS2- and a molecular weight of 901.25 g/mol. Its IUPAC name is sodium 4-chloro-7-[2-[1-[2-[5-(1,1-difluoroethyl)-3-(trifluoromethyl)-4H-pyrazol-4-id-1-yl]ethylideneamino]-2-(3,5-difluorophenyl)ethyl]-6-(3-methyl-3-methylsulfinylbut-1-ynyl)-3-pyridinyl]-N-methylsulfanyl-1-(2,2,2-trifluoroethyl)indazol-3-amine.

Molecular Properties

• Compound Name: sodium 4-chloro-7-[2-[1-[2-[5-(1,1-difluoroethyl)-3-(trifluoromethyl)-4H-pyrazol-4-id-1-yl]ethylideneamino]-2-(3,5-difluorophenyl)ethyl]-6-(3-methyl-3-methylsulfinylbut-1-ynyl)-3-pyridinyl]-N-methylsulfanyl-1-(2,2,2-trifluoroethyl)indazol-3-amine
• PubChem CID: 178062293
• Molecular Formula: C37H30ClF10N7NaOS2-
• Molecular Weight: 901.25 g/mol
• Exact Mass: 900.14
• IUPAC Name: sodium 4-chloro-7-[2-[1-[2-[5-(1,1-difluoroethyl)-3-(trifluoromethyl)-4H-pyrazol-4-id-1-yl]ethylideneamino]-2-(3,5-difluorophenyl)ethyl]-6-(3-methyl-3-methylsulfinylbut-1-ynyl)-3-pyridinyl]-N-methylsulfanyl-1-(2,2,2-trifluoroethyl)indazol-3-amine
• SMILES: [CH2-]C(F)(F)c1[c-]c(C(F)(F)F)nn1C/C=N/C(Cc1cc(F)cc(F)c1)c1nc(C#CC(C)(C)S(C)=O)ccc1-c1ccc(Cl)c2c(NSC)nn(CC(F)(F)F)c12.[Na+]
• InChI: InChI=1S/C37H30ClF10N7OS2.Na/c1-34(2,58(5)56)11-10-23-6-7-24(25-8-9-26(38)30-32(25)55(19-36(43,44)45)52-33(30)53-57-4)31(50-23)27(16-20-14-21(39)17-22(40)15-20)49-12-13-54-29(35(3,41)42)18-28(51-54)37(46,47)48;/h6-9,12,14-15,17,27H,3,13,16,19H2,1-2,4-5H3,(H,52,53);/q-2;+1/b49-12+
• InChIKey: SXKGDNLBBHIDQX-GPMZWPGKSA-N
• XLogP: 6.79
• TPSA: 89.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	901.25
LogP ≤ 5	6.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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 sodium 4-chloro-7-[2-[1-[2-[5-(1,1-difluoroethyl)-3-(trifluoromethyl)-4H-pyrazol-4-id-1-yl]ethylideneamino]-2-(3,5-difluorophenyl)ethyl]-6-(3-methyl-3-methylsulfinylbut-1-ynyl)-3-pyridinyl]-N-methylsulfanyl-1-(2,2,2-trifluoroethyl)indazol-3-amine?

The IUPAC name of sodium 4-chloro-7-[2-[1-[2-[5-(1,1-difluoroethyl)-3-(trifluoromethyl)-4H-pyrazol-4-id-1-yl]ethylideneamino]-2-(3,5-difluorophenyl)ethyl]-6-(3-methyl-3-methylsulfinylbut-1-ynyl)-3-pyridinyl]-N-methylsulfanyl-1-(2,2,2-trifluoroethyl)indazol-3-amine (CID 178062293) is sodium 4-chloro-7-[2-[1-[2-[5-(1,1-difluoroethyl)-3-(trifluoromethyl)-4H-pyrazol-4-id-1-yl]ethylideneamino]-2-(3,5-difluorophenyl)ethyl]-6-(3-methyl-3-methylsulfinylbut-1-ynyl)-3-pyridinyl]-N-methylsulfanyl-1-(2,2,2-trifluoroethyl)indazol-3-amine.

What is the SMILES notation for sodium 4-chloro-7-[2-[1-[2-[5-(1,1-difluoroethyl)-3-(trifluoromethyl)-4H-pyrazol-4-id-1-yl]ethylideneamino]-2-(3,5-difluorophenyl)ethyl]-6-(3-methyl-3-methylsulfinylbut-1-ynyl)-3-pyridinyl]-N-methylsulfanyl-1-(2,2,2-trifluoroethyl)indazol-3-amine?

The canonical SMILES for sodium 4-chloro-7-[2-[1-[2-[5-(1,1-difluoroethyl)-3-(trifluoromethyl)-4H-pyrazol-4-id-1-yl]ethylideneamino]-2-(3,5-difluorophenyl)ethyl]-6-(3-methyl-3-methylsulfinylbut-1-ynyl)-3-pyridinyl]-N-methylsulfanyl-1-(2,2,2-trifluoroethyl)indazol-3-amine is [CH2-]C(F)(F)c1[c-]c(C(F)(F)F)nn1C/C=N/C(Cc1cc(F)cc(F)c1)c1nc(C#CC(C)(C)S(C)=O)ccc1-c1ccc(Cl)c2c(NSC)nn(CC(F)(F)F)c12.[Na+].

What is the InChIKey of sodium 4-chloro-7-[2-[1-[2-[5-(1,1-difluoroethyl)-3-(trifluoromethyl)-4H-pyrazol-4-id-1-yl]ethylideneamino]-2-(3,5-difluorophenyl)ethyl]-6-(3-methyl-3-methylsulfinylbut-1-ynyl)-3-pyridinyl]-N-methylsulfanyl-1-(2,2,2-trifluoroethyl)indazol-3-amine?

The InChIKey is SXKGDNLBBHIDQX-GPMZWPGKSA-N. The full InChI is InChI=1S/C37H30ClF10N7OS2.Na/c1-34(2,58(5)56)11-10-23-6-7-24(25-8-9-26(38)30-32(25)55(19-36(43,44)45)52-33(30)53-57-4)31(50-23)27(16-20-14-21(39)17-22(40)15-20)49-12-13-54-29(35(3,41)42)18-28(51-54)37(46,47)48;/h6-9,12,14-15,17,27H,3,13,16,19H2,1-2,4-5H3,(H,52,53);/q-2;+1/b49-12+;.

What are the key properties of sodium 4-chloro-7-[2-[1-[2-[5-(1,1-difluoroethyl)-3-(trifluoromethyl)-4H-pyrazol-4-id-1-yl]ethylideneamino]-2-(3,5-difluorophenyl)ethyl]-6-(3-methyl-3-methylsulfinylbut-1-ynyl)-3-pyridinyl]-N-methylsulfanyl-1-(2,2,2-trifluoroethyl)indazol-3-amine?

sodium 4-chloro-7-[2-[1-[2-[5-(1,1-difluoroethyl)-3-(trifluoromethyl)-4H-pyrazol-4-id-1-yl]ethylideneamino]-2-(3,5-difluorophenyl)ethyl]-6-(3-methyl-3-methylsulfinylbut-1-ynyl)-3-pyridinyl]-N-methylsulfanyl-1-(2,2,2-trifluoroethyl)indazol-3-amine has a molecular weight of 901.25 g/mol, XLogP of 6.79, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for sodium 4-chloro-7-[2-[1-[2-[5-(1,1-difluoroethyl)-3-(trifluoromethyl)-4H-pyrazol-4-id-1-yl]ethylideneamino]-2-(3,5-difluorophenyl)ethyl]-6-(3-methyl-3-methylsulfinylbut-1-ynyl)-3-pyridinyl]-N-methylsulfanyl-1-(2,2,2-trifluoroethyl)indazol-3-amine is sourced from PubChem (CID 178062293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).