3-(3-cyano-2,2-dimethylpropyl)-N-(cyclopropyl-methylidene-oxo-λ6-sulfanyl)-2-[[2-fluoro-4-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]phenyl]methyl]benzimidazole-5-carboxamide

C38H34F2N6O3S — CID 159113123

About 3-(3-cyano-2,2-dimethylpropyl)-N-(cyclopropyl-methylidene-oxo-λ6-sulfanyl)-2-[[2-fluoro-4-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]phenyl]methyl]benzimidazole-5-carboxamide

3-(3-cyano-2,2-dimethylpropyl)-N-(cyclopropyl-methylidene-oxo-λ6-sulfanyl)-2-[[2-fluoro-4-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]phenyl]methyl]benzimidazole-5-carboxamide (PubChem CID 159113123) has the molecular formula C38H34F2N6O3S and a molecular weight of 692.79 g/mol. Its IUPAC name is 3-(3-cyano-2,2-dimethylpropyl)-N-(cyclopropyl-methylidene-oxo-λ6-sulfanyl)-2-[[2-fluoro-4-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]phenyl]methyl]benzimidazole-5-carboxamide.

Molecular Properties

• Compound Name: 3-(3-cyano-2,2-dimethylpropyl)-N-(cyclopropyl-methylidene-oxo-λ6-sulfanyl)-2-[[2-fluoro-4-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]phenyl]methyl]benzimidazole-5-carboxamide
• PubChem CID: 159113123
• Molecular Formula: C38H34F2N6O3S
• Molecular Weight: 692.79 g/mol
• Exact Mass: 692.24
• IUPAC Name: 3-(3-cyano-2,2-dimethylpropyl)-N-(cyclopropyl-methylidene-oxo-λ6-sulfanyl)-2-[[2-fluoro-4-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]phenyl]methyl]benzimidazole-5-carboxamide
• SMILES: [C-]#[N+]c1ccc(COc2cccc(-c3ccc(Cc4nc5ccc(C(=O)NS(=C)(=O)C6CC6)cc5n4CC(C)(C)CC#N)c(F)c3)n2)c(F)c1
• InChI: InChI=1S/C38H34F2N6O3S/c1-38(2,16-17-41)23-46-34-19-26(37(47)45-50(4,48)29-13-14-29)11-15-33(34)43-35(46)20-24-8-9-25(18-30(24)39)32-6-5-7-36(44-32)49-22-27-10-12-28(42-3)21-31(27)40/h5-12,15,18-19,21,29H,4,13-14,16,20,22-23H2,1-2H3,(H,45,47,48)
• InChIKey: GAKWTCKFUGDBED-UHFFFAOYSA-N
• XLogP: 7.56
• TPSA: 114.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	692.79
LogP ≤ 5	7.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(3-cyano-2,2-dimethylpropyl)-N-(cyclopropyl-methylidene-oxo-λ6-sulfanyl)-2-[[2-fluoro-4-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]phenyl]methyl]benzimidazole-5-carboxamide?

The IUPAC name of 3-(3-cyano-2,2-dimethylpropyl)-N-(cyclopropyl-methylidene-oxo-λ6-sulfanyl)-2-[[2-fluoro-4-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]phenyl]methyl]benzimidazole-5-carboxamide (CID 159113123) is 3-(3-cyano-2,2-dimethylpropyl)-N-(cyclopropyl-methylidene-oxo-λ6-sulfanyl)-2-[[2-fluoro-4-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]phenyl]methyl]benzimidazole-5-carboxamide.

What is the SMILES notation for 3-(3-cyano-2,2-dimethylpropyl)-N-(cyclopropyl-methylidene-oxo-λ6-sulfanyl)-2-[[2-fluoro-4-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]phenyl]methyl]benzimidazole-5-carboxamide?

The canonical SMILES for 3-(3-cyano-2,2-dimethylpropyl)-N-(cyclopropyl-methylidene-oxo-λ6-sulfanyl)-2-[[2-fluoro-4-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]phenyl]methyl]benzimidazole-5-carboxamide is [C-]#[N+]c1ccc(COc2cccc(-c3ccc(Cc4nc5ccc(C(=O)NS(=C)(=O)C6CC6)cc5n4CC(C)(C)CC#N)c(F)c3)n2)c(F)c1.

What is the InChIKey of 3-(3-cyano-2,2-dimethylpropyl)-N-(cyclopropyl-methylidene-oxo-λ6-sulfanyl)-2-[[2-fluoro-4-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]phenyl]methyl]benzimidazole-5-carboxamide?

The InChIKey is GAKWTCKFUGDBED-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H34F2N6O3S/c1-38(2,16-17-41)23-46-34-19-26(37(47)45-50(4,48)29-13-14-29)11-15-33(34)43-35(46)20-24-8-9-25(18-30(24)39)32-6-5-7-36(44-32)49-22-27-10-12-28(42-3)21-31(27)40/h5-12,15,18-19,21,29H,4,13-14,16,20,22-23H2,1-2H3,(H,45,47,48).

What are the key properties of 3-(3-cyano-2,2-dimethylpropyl)-N-(cyclopropyl-methylidene-oxo-λ6-sulfanyl)-2-[[2-fluoro-4-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]phenyl]methyl]benzimidazole-5-carboxamide?

3-(3-cyano-2,2-dimethylpropyl)-N-(cyclopropyl-methylidene-oxo-λ6-sulfanyl)-2-[[2-fluoro-4-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]phenyl]methyl]benzimidazole-5-carboxamide has a molecular weight of 692.79 g/mol, XLogP of 7.56, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3-cyano-2,2-dimethylpropyl)-N-(cyclopropyl-methylidene-oxo-λ6-sulfanyl)-2-[[2-fluoro-4-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]phenyl]methyl]benzimidazole-5-carboxamide is sourced from PubChem (CID 159113123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).