1-(difluoromethyl)-5-(5-methyl-2H-triazol-4-yl)-7-[(1R)-1-pyridin-2-ylethoxy]benzimidazole;methane;(2R)-2-methylpyrrolidine-1-carbonitrile

C25H30F2N8O — CID 178013490

About 1-(difluoromethyl)-5-(5-methyl-2H-triazol-4-yl)-7-[(1R)-1-pyridin-2-ylethoxy]benzimidazole;methane;(2R)-2-methylpyrrolidine-1-carbonitrile

1-(difluoromethyl)-5-(5-methyl-2H-triazol-4-yl)-7-[(1R)-1-pyridin-2-ylethoxy]benzimidazole;methane;(2R)-2-methylpyrrolidine-1-carbonitrile (PubChem CID 178013490) has the molecular formula C25H30F2N8O and a molecular weight of 496.57 g/mol. Its IUPAC name is 1-(difluoromethyl)-5-(5-methyl-2H-triazol-4-yl)-7-[(1R)-1-pyridin-2-ylethoxy]benzimidazole;methane;(2R)-2-methylpyrrolidine-1-carbonitrile.

Molecular Properties

• Compound Name: 1-(difluoromethyl)-5-(5-methyl-2H-triazol-4-yl)-7-[(1R)-1-pyridin-2-ylethoxy]benzimidazole;methane;(2R)-2-methylpyrrolidine-1-carbonitrile
• PubChem CID: 178013490
• Molecular Formula: C25H30F2N8O
• Molecular Weight: 496.57 g/mol
• Exact Mass: 496.25
• IUPAC Name: 1-(difluoromethyl)-5-(5-methyl-2H-triazol-4-yl)-7-[(1R)-1-pyridin-2-ylethoxy]benzimidazole;methane;(2R)-2-methylpyrrolidine-1-carbonitrile
• SMILES: C.C[C@@H]1CCCN1C#N.Cc1n[nH]nc1-c1cc(O[C@H](C)c2ccccn2)c2c(c1)ncn2C(F)F
• InChI: InChI=1S/C18H16F2N6O.C6H10N2.CH4/c1-10-16(24-25-23-10)12-7-14-17(26(9-22-14)18(19)20)15(8-12)27-11(2)13-5-3-4-6-21-13;1-6-3-2-4-8(6)5-7;/h3-9,11,18H,1-2H3,(H,23,24,25);6H,2-4H2,1H3;1H4/t11-;6-;/m11./s1
• InChIKey: PAUODKGAFFPCTK-JOMQZLRASA-N
• XLogP: 5.65
• TPSA: 108.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.57
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(difluoromethyl)-5-(5-methyl-2H-triazol-4-yl)-7-[(1R)-1-pyridin-2-ylethoxy]benzimidazole;methane;(2R)-2-methylpyrrolidine-1-carbonitrile?

The IUPAC name of 1-(difluoromethyl)-5-(5-methyl-2H-triazol-4-yl)-7-[(1R)-1-pyridin-2-ylethoxy]benzimidazole;methane;(2R)-2-methylpyrrolidine-1-carbonitrile (CID 178013490) is 1-(difluoromethyl)-5-(5-methyl-2H-triazol-4-yl)-7-[(1R)-1-pyridin-2-ylethoxy]benzimidazole;methane;(2R)-2-methylpyrrolidine-1-carbonitrile.

What is the SMILES notation for 1-(difluoromethyl)-5-(5-methyl-2H-triazol-4-yl)-7-[(1R)-1-pyridin-2-ylethoxy]benzimidazole;methane;(2R)-2-methylpyrrolidine-1-carbonitrile?

The canonical SMILES for 1-(difluoromethyl)-5-(5-methyl-2H-triazol-4-yl)-7-[(1R)-1-pyridin-2-ylethoxy]benzimidazole;methane;(2R)-2-methylpyrrolidine-1-carbonitrile is C.C[C@@H]1CCCN1C#N.Cc1n[nH]nc1-c1cc(O[C@H](C)c2ccccn2)c2c(c1)ncn2C(F)F.

What is the InChIKey of 1-(difluoromethyl)-5-(5-methyl-2H-triazol-4-yl)-7-[(1R)-1-pyridin-2-ylethoxy]benzimidazole;methane;(2R)-2-methylpyrrolidine-1-carbonitrile?

The InChIKey is PAUODKGAFFPCTK-JOMQZLRASA-N. The full InChI is InChI=1S/C18H16F2N6O.C6H10N2.CH4/c1-10-16(24-25-23-10)12-7-14-17(26(9-22-14)18(19)20)15(8-12)27-11(2)13-5-3-4-6-21-13;1-6-3-2-4-8(6)5-7;/h3-9,11,18H,1-2H3,(H,23,24,25);6H,2-4H2,1H3;1H4/t11-;6-;/m11./s1.

What are the key properties of 1-(difluoromethyl)-5-(5-methyl-2H-triazol-4-yl)-7-[(1R)-1-pyridin-2-ylethoxy]benzimidazole;methane;(2R)-2-methylpyrrolidine-1-carbonitrile?

1-(difluoromethyl)-5-(5-methyl-2H-triazol-4-yl)-7-[(1R)-1-pyridin-2-ylethoxy]benzimidazole;methane;(2R)-2-methylpyrrolidine-1-carbonitrile has a molecular weight of 496.57 g/mol, XLogP of 5.65, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(difluoromethyl)-5-(5-methyl-2H-triazol-4-yl)-7-[(1R)-1-pyridin-2-ylethoxy]benzimidazole;methane;(2R)-2-methylpyrrolidine-1-carbonitrile is sourced from PubChem (CID 178013490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).