(2R)-3-[4-[(1,2-dimethylbenzimidazol-5-yl)sulfanyl-methylamino]phenyl]-5-(4-fluoro-2-azabicyclo[2.1.1]hexan-2-yl)-N-[2-fluoro-4-(trifluoromethyl)phenyl]-2-methylcyclohexane-1-carboxamide;formic acid

C37H40F5N5O3S — CID 172618676

About (2R)-3-[4-[(1,2-dimethylbenzimidazol-5-yl)sulfanyl-methylamino]phenyl]-5-(4-fluoro-2-azabicyclo[2.1.1]hexan-2-yl)-N-[2-fluoro-4-(trifluoromethyl)phenyl]-2-methylcyclohexane-1-carboxamide;formic acid

(2R)-3-[4-[(1,2-dimethylbenzimidazol-5-yl)sulfanyl-methylamino]phenyl]-5-(4-fluoro-2-azabicyclo[2.1.1]hexan-2-yl)-N-[2-fluoro-4-(trifluoromethyl)phenyl]-2-methylcyclohexane-1-carboxamide;formic acid (PubChem CID 172618676) has the molecular formula C37H40F5N5O3S and a molecular weight of 729.82 g/mol. Its IUPAC name is (2R)-3-[4-[(1,2-dimethylbenzimidazol-5-yl)sulfanyl-methylamino]phenyl]-5-(4-fluoro-2-azabicyclo[2.1.1]hexan-2-yl)-N-[2-fluoro-4-(trifluoromethyl)phenyl]-2-methylcyclohexane-1-carboxamide;formic acid.

Molecular Properties

• Compound Name: (2R)-3-[4-[(1,2-dimethylbenzimidazol-5-yl)sulfanyl-methylamino]phenyl]-5-(4-fluoro-2-azabicyclo[2.1.1]hexan-2-yl)-N-[2-fluoro-4-(trifluoromethyl)phenyl]-2-methylcyclohexane-1-carboxamide;formic acid
• PubChem CID: 172618676
• Molecular Formula: C37H40F5N5O3S
• Molecular Weight: 729.82 g/mol
• Exact Mass: 729.28
• IUPAC Name: (2R)-3-[4-[(1,2-dimethylbenzimidazol-5-yl)sulfanyl-methylamino]phenyl]-5-(4-fluoro-2-azabicyclo[2.1.1]hexan-2-yl)-N-[2-fluoro-4-(trifluoromethyl)phenyl]-2-methylcyclohexane-1-carboxamide;formic acid
• SMILES: Cc1nc2cc(SN(C)c3ccc(C4CC(N5CC6(F)CC5C6)CC(C(=O)Nc5ccc(C(F)(F)F)cc5F)[C@@H]4C)cc3)ccc2n1C.O=CO
• InChI: InChI=1S/C36H38F5N5OS.CH2O2/c1-20-28(22-5-8-24(9-6-22)45(4)48-27-10-12-33-32(16-27)42-21(2)44(33)3)14-25(46-19-35(38)17-26(46)18-35)15-29(20)34(47)43-31-11-7-23(13-30(31)37)36(39,40)41;2-1-3/h5-13,16,20,25-26,28-29H,14-15,17-19H2,1-4H3,(H,43,47);1H,(H,2,3)/t20-,25?,26?,28?,29?,35?;/m1./s1
• InChIKey: KFDXNQYYIKVACY-NKGGMUNCSA-N
• XLogP: 8.21
• TPSA: 90.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	729.82
LogP ≤ 5	8.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-3-[4-[(1,2-dimethylbenzimidazol-5-yl)sulfanyl-methylamino]phenyl]-5-(4-fluoro-2-azabicyclo[2.1.1]hexan-2-yl)-N-[2-fluoro-4-(trifluoromethyl)phenyl]-2-methylcyclohexane-1-carboxamide;formic acid?

The IUPAC name of (2R)-3-[4-[(1,2-dimethylbenzimidazol-5-yl)sulfanyl-methylamino]phenyl]-5-(4-fluoro-2-azabicyclo[2.1.1]hexan-2-yl)-N-[2-fluoro-4-(trifluoromethyl)phenyl]-2-methylcyclohexane-1-carboxamide;formic acid (CID 172618676) is (2R)-3-[4-[(1,2-dimethylbenzimidazol-5-yl)sulfanyl-methylamino]phenyl]-5-(4-fluoro-2-azabicyclo[2.1.1]hexan-2-yl)-N-[2-fluoro-4-(trifluoromethyl)phenyl]-2-methylcyclohexane-1-carboxamide;formic acid.

What is the SMILES notation for (2R)-3-[4-[(1,2-dimethylbenzimidazol-5-yl)sulfanyl-methylamino]phenyl]-5-(4-fluoro-2-azabicyclo[2.1.1]hexan-2-yl)-N-[2-fluoro-4-(trifluoromethyl)phenyl]-2-methylcyclohexane-1-carboxamide;formic acid?

The canonical SMILES for (2R)-3-[4-[(1,2-dimethylbenzimidazol-5-yl)sulfanyl-methylamino]phenyl]-5-(4-fluoro-2-azabicyclo[2.1.1]hexan-2-yl)-N-[2-fluoro-4-(trifluoromethyl)phenyl]-2-methylcyclohexane-1-carboxamide;formic acid is Cc1nc2cc(SN(C)c3ccc(C4CC(N5CC6(F)CC5C6)CC(C(=O)Nc5ccc(C(F)(F)F)cc5F)[C@@H]4C)cc3)ccc2n1C.O=CO.

What is the InChIKey of (2R)-3-[4-[(1,2-dimethylbenzimidazol-5-yl)sulfanyl-methylamino]phenyl]-5-(4-fluoro-2-azabicyclo[2.1.1]hexan-2-yl)-N-[2-fluoro-4-(trifluoromethyl)phenyl]-2-methylcyclohexane-1-carboxamide;formic acid?

The InChIKey is KFDXNQYYIKVACY-NKGGMUNCSA-N. The full InChI is InChI=1S/C36H38F5N5OS.CH2O2/c1-20-28(22-5-8-24(9-6-22)45(4)48-27-10-12-33-32(16-27)42-21(2)44(33)3)14-25(46-19-35(38)17-26(46)18-35)15-29(20)34(47)43-31-11-7-23(13-30(31)37)36(39,40)41;2-1-3/h5-13,16,20,25-26,28-29H,14-15,17-19H2,1-4H3,(H,43,47);1H,(H,2,3)/t20-,25?,26?,28?,29?,35?;/m1./s1.

What are the key properties of (2R)-3-[4-[(1,2-dimethylbenzimidazol-5-yl)sulfanyl-methylamino]phenyl]-5-(4-fluoro-2-azabicyclo[2.1.1]hexan-2-yl)-N-[2-fluoro-4-(trifluoromethyl)phenyl]-2-methylcyclohexane-1-carboxamide;formic acid?

(2R)-3-[4-[(1,2-dimethylbenzimidazol-5-yl)sulfanyl-methylamino]phenyl]-5-(4-fluoro-2-azabicyclo[2.1.1]hexan-2-yl)-N-[2-fluoro-4-(trifluoromethyl)phenyl]-2-methylcyclohexane-1-carboxamide;formic acid has a molecular weight of 729.82 g/mol, XLogP of 8.21, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-3-[4-[(1,2-dimethylbenzimidazol-5-yl)sulfanyl-methylamino]phenyl]-5-(4-fluoro-2-azabicyclo[2.1.1]hexan-2-yl)-N-[2-fluoro-4-(trifluoromethyl)phenyl]-2-methylcyclohexane-1-carboxamide;formic acid is sourced from PubChem (CID 172618676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).