N-[4-[chloro(difluoro)methoxy]phenyl]-2-(difluoromethyl)-1-[(2R)-1-fluoropropan-2-yl]-7-[2-(oxan-2-yl)pyrazol-3-yl]benzimidazole-5-carboxamide

C27H25ClF5N5O3 — CID 146507895

About N-[4-[chloro(difluoro)methoxy]phenyl]-2-(difluoromethyl)-1-[(2R)-1-fluoropropan-2-yl]-7-[2-(oxan-2-yl)pyrazol-3-yl]benzimidazole-5-carboxamide

N-[4-[chloro(difluoro)methoxy]phenyl]-2-(difluoromethyl)-1-[(2R)-1-fluoropropan-2-yl]-7-[2-(oxan-2-yl)pyrazol-3-yl]benzimidazole-5-carboxamide (PubChem CID 146507895) has the molecular formula C27H25ClF5N5O3 and a molecular weight of 597.97 g/mol. Its IUPAC name is N-[4-[chloro(difluoro)methoxy]phenyl]-2-(difluoromethyl)-1-[(2R)-1-fluoropropan-2-yl]-7-[2-(oxan-2-yl)pyrazol-3-yl]benzimidazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[4-[chloro(difluoro)methoxy]phenyl]-2-(difluoromethyl)-1-[(2R)-1-fluoropropan-2-yl]-7-[2-(oxan-2-yl)pyrazol-3-yl]benzimidazole-5-carboxamide
• PubChem CID: 146507895
• Molecular Formula: C27H25ClF5N5O3
• Molecular Weight: 597.97 g/mol
• Exact Mass: 597.16
• IUPAC Name: N-[4-[chloro(difluoro)methoxy]phenyl]-2-(difluoromethyl)-1-[(2R)-1-fluoropropan-2-yl]-7-[2-(oxan-2-yl)pyrazol-3-yl]benzimidazole-5-carboxamide
• SMILES: C[C@H](CF)n1c(C(F)F)nc2cc(C(=O)Nc3ccc(OC(F)(F)Cl)cc3)cc(-c3ccnn3C3CCCCO3)c21
• InChI: InChI=1S/C27H25ClF5N5O3/c1-15(14-29)37-23-19(21-9-10-34-38(21)22-4-2-3-11-40-22)12-16(13-20(23)36-25(37)24(30)31)26(39)35-17-5-7-18(8-6-17)41-27(28,32)33/h5-10,12-13,15,22,24H,2-4,11,14H2,1H3,(H,35,39)/t15-,22?/m1/s1
• InChIKey: DFYUFUZWHOHJEY-JGHKVMFLSA-N
• XLogP: 7.49
• TPSA: 83.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.97
LogP ≤ 5	7.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[chloro(difluoro)methoxy]phenyl]-2-(difluoromethyl)-1-[(2R)-1-fluoropropan-2-yl]-7-[2-(oxan-2-yl)pyrazol-3-yl]benzimidazole-5-carboxamide?

The IUPAC name of N-[4-[chloro(difluoro)methoxy]phenyl]-2-(difluoromethyl)-1-[(2R)-1-fluoropropan-2-yl]-7-[2-(oxan-2-yl)pyrazol-3-yl]benzimidazole-5-carboxamide (CID 146507895) is N-[4-[chloro(difluoro)methoxy]phenyl]-2-(difluoromethyl)-1-[(2R)-1-fluoropropan-2-yl]-7-[2-(oxan-2-yl)pyrazol-3-yl]benzimidazole-5-carboxamide.

What is the SMILES notation for N-[4-[chloro(difluoro)methoxy]phenyl]-2-(difluoromethyl)-1-[(2R)-1-fluoropropan-2-yl]-7-[2-(oxan-2-yl)pyrazol-3-yl]benzimidazole-5-carboxamide?

The canonical SMILES for N-[4-[chloro(difluoro)methoxy]phenyl]-2-(difluoromethyl)-1-[(2R)-1-fluoropropan-2-yl]-7-[2-(oxan-2-yl)pyrazol-3-yl]benzimidazole-5-carboxamide is C[C@H](CF)n1c(C(F)F)nc2cc(C(=O)Nc3ccc(OC(F)(F)Cl)cc3)cc(-c3ccnn3C3CCCCO3)c21.

What is the InChIKey of N-[4-[chloro(difluoro)methoxy]phenyl]-2-(difluoromethyl)-1-[(2R)-1-fluoropropan-2-yl]-7-[2-(oxan-2-yl)pyrazol-3-yl]benzimidazole-5-carboxamide?

The InChIKey is DFYUFUZWHOHJEY-JGHKVMFLSA-N. The full InChI is InChI=1S/C27H25ClF5N5O3/c1-15(14-29)37-23-19(21-9-10-34-38(21)22-4-2-3-11-40-22)12-16(13-20(23)36-25(37)24(30)31)26(39)35-17-5-7-18(8-6-17)41-27(28,32)33/h5-10,12-13,15,22,24H,2-4,11,14H2,1H3,(H,35,39)/t15-,22?/m1/s1.

What are the key properties of N-[4-[chloro(difluoro)methoxy]phenyl]-2-(difluoromethyl)-1-[(2R)-1-fluoropropan-2-yl]-7-[2-(oxan-2-yl)pyrazol-3-yl]benzimidazole-5-carboxamide?

N-[4-[chloro(difluoro)methoxy]phenyl]-2-(difluoromethyl)-1-[(2R)-1-fluoropropan-2-yl]-7-[2-(oxan-2-yl)pyrazol-3-yl]benzimidazole-5-carboxamide has a molecular weight of 597.97 g/mol, XLogP of 7.49, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[chloro(difluoro)methoxy]phenyl]-2-(difluoromethyl)-1-[(2R)-1-fluoropropan-2-yl]-7-[2-(oxan-2-yl)pyrazol-3-yl]benzimidazole-5-carboxamide is sourced from PubChem (CID 146507895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).