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

C37H34F3N5O3S — CID 158808001

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

N-(cyclopropyl-methylidene-oxo-λ6-sulfanyl)-3-(3-fluoro-2,2-dimethylpropyl)-2-[[2-fluoro-4-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]phenyl]methyl]benzimidazole-5-carboxamide (PubChem CID 158808001) has the molecular formula C37H34F3N5O3S and a molecular weight of 685.77 g/mol. Its IUPAC name is N-(cyclopropyl-methylidene-oxo-λ6-sulfanyl)-3-(3-fluoro-2,2-dimethylpropyl)-2-[[2-fluoro-4-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]phenyl]methyl]benzimidazole-5-carboxamide.

Molecular Properties

• Compound Name: N-(cyclopropyl-methylidene-oxo-λ6-sulfanyl)-3-(3-fluoro-2,2-dimethylpropyl)-2-[[2-fluoro-4-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]phenyl]methyl]benzimidazole-5-carboxamide
• PubChem CID: 158808001
• Molecular Formula: C37H34F3N5O3S
• Molecular Weight: 685.77 g/mol
• Exact Mass: 685.23
• IUPAC Name: N-(cyclopropyl-methylidene-oxo-λ6-sulfanyl)-3-(3-fluoro-2,2-dimethylpropyl)-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)CF)c(F)c3)n2)c(F)c1
• InChI: InChI=1S/C37H34F3N5O3S/c1-37(2,21-38)22-45-33-17-25(36(46)44-49(4,47)28-13-14-28)11-15-32(33)42-34(45)18-23-8-9-24(16-29(23)39)31-6-5-7-35(43-31)48-20-26-10-12-27(41-3)19-30(26)40/h5-12,15-17,19,28H,4,13-14,18,20-22H2,1-2H3,(H,44,46,47)
• InChIKey: WDOWZTJOKLXUNA-UHFFFAOYSA-N
• XLogP: 7.62
• TPSA: 90.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	685.77
LogP ≤ 5	7.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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

The IUPAC name of N-(cyclopropyl-methylidene-oxo-λ6-sulfanyl)-3-(3-fluoro-2,2-dimethylpropyl)-2-[[2-fluoro-4-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]phenyl]methyl]benzimidazole-5-carboxamide (CID 158808001) is N-(cyclopropyl-methylidene-oxo-λ6-sulfanyl)-3-(3-fluoro-2,2-dimethylpropyl)-2-[[2-fluoro-4-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]phenyl]methyl]benzimidazole-5-carboxamide.

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

The canonical SMILES for N-(cyclopropyl-methylidene-oxo-λ6-sulfanyl)-3-(3-fluoro-2,2-dimethylpropyl)-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)CF)c(F)c3)n2)c(F)c1.

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

The InChIKey is WDOWZTJOKLXUNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H34F3N5O3S/c1-37(2,21-38)22-45-33-17-25(36(46)44-49(4,47)28-13-14-28)11-15-32(33)42-34(45)18-23-8-9-24(16-29(23)39)31-6-5-7-35(43-31)48-20-26-10-12-27(41-3)19-30(26)40/h5-12,15-17,19,28H,4,13-14,18,20-22H2,1-2H3,(H,44,46,47).

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

N-(cyclopropyl-methylidene-oxo-λ6-sulfanyl)-3-(3-fluoro-2,2-dimethylpropyl)-2-[[2-fluoro-4-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]phenyl]methyl]benzimidazole-5-carboxamide has a molecular weight of 685.77 g/mol, XLogP of 7.62, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(cyclopropyl-methylidene-oxo-λ6-sulfanyl)-3-(3-fluoro-2,2-dimethylpropyl)-2-[[2-fluoro-4-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]phenyl]methyl]benzimidazole-5-carboxamide is sourced from PubChem (CID 158808001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).