[6-(1-acetylpyrrolidin-2-yl)-5-[4-(difluoromethyl)phenoxy]-2-pyridin-2-ylbenzimidazol-1-yl] 2,2,2-trifluoroacetate

C27H21F5N4O4 — CID 67482951

About [6-(1-acetylpyrrolidin-2-yl)-5-[4-(difluoromethyl)phenoxy]-2-pyridin-2-ylbenzimidazol-1-yl] 2,2,2-trifluoroacetate

[6-(1-acetylpyrrolidin-2-yl)-5-[4-(difluoromethyl)phenoxy]-2-pyridin-2-ylbenzimidazol-1-yl] 2,2,2-trifluoroacetate (PubChem CID 67482951) has the molecular formula C27H21F5N4O4 and a molecular weight of 560.48 g/mol. Its IUPAC name is [6-(1-acetylpyrrolidin-2-yl)-5-[4-(difluoromethyl)phenoxy]-2-pyridin-2-ylbenzimidazol-1-yl] 2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [6-(1-acetylpyrrolidin-2-yl)-5-[4-(difluoromethyl)phenoxy]-2-pyridin-2-ylbenzimidazol-1-yl] 2,2,2-trifluoroacetate
• PubChem CID: 67482951
• Molecular Formula: C27H21F5N4O4
• Molecular Weight: 560.48 g/mol
• Exact Mass: 560.15
• IUPAC Name: [6-(1-acetylpyrrolidin-2-yl)-5-[4-(difluoromethyl)phenoxy]-2-pyridin-2-ylbenzimidazol-1-yl] 2,2,2-trifluoroacetate
• SMILES: CC(=O)N1CCCC1c1cc2c(cc1Oc1ccc(C(F)F)cc1)nc(-c1ccccn1)n2OC(=O)C(F)(F)F
• InChI: InChI=1S/C27H21F5N4O4/c1-15(37)35-12-4-6-21(35)18-13-22-20(14-23(18)39-17-9-7-16(8-10-17)24(28)29)34-25(19-5-2-3-11-33-19)36(22)40-26(38)27(30,31)32/h2-3,5,7-11,13-14,21,24H,4,6,12H2,1H3
• InChIKey: BZQYMOUDOPOTDP-UHFFFAOYSA-N
• XLogP: 6.03
• TPSA: 86.55 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.48
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [6-(1-acetylpyrrolidin-2-yl)-5-[4-(difluoromethyl)phenoxy]-2-pyridin-2-ylbenzimidazol-1-yl] 2,2,2-trifluoroacetate?

The IUPAC name of [6-(1-acetylpyrrolidin-2-yl)-5-[4-(difluoromethyl)phenoxy]-2-pyridin-2-ylbenzimidazol-1-yl] 2,2,2-trifluoroacetate (CID 67482951) is [6-(1-acetylpyrrolidin-2-yl)-5-[4-(difluoromethyl)phenoxy]-2-pyridin-2-ylbenzimidazol-1-yl] 2,2,2-trifluoroacetate.

What is the SMILES notation for [6-(1-acetylpyrrolidin-2-yl)-5-[4-(difluoromethyl)phenoxy]-2-pyridin-2-ylbenzimidazol-1-yl] 2,2,2-trifluoroacetate?

The canonical SMILES for [6-(1-acetylpyrrolidin-2-yl)-5-[4-(difluoromethyl)phenoxy]-2-pyridin-2-ylbenzimidazol-1-yl] 2,2,2-trifluoroacetate is CC(=O)N1CCCC1c1cc2c(cc1Oc1ccc(C(F)F)cc1)nc(-c1ccccn1)n2OC(=O)C(F)(F)F.

What is the InChIKey of [6-(1-acetylpyrrolidin-2-yl)-5-[4-(difluoromethyl)phenoxy]-2-pyridin-2-ylbenzimidazol-1-yl] 2,2,2-trifluoroacetate?

The InChIKey is BZQYMOUDOPOTDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21F5N4O4/c1-15(37)35-12-4-6-21(35)18-13-22-20(14-23(18)39-17-9-7-16(8-10-17)24(28)29)34-25(19-5-2-3-11-33-19)36(22)40-26(38)27(30,31)32/h2-3,5,7-11,13-14,21,24H,4,6,12H2,1H3.

What are the key properties of [6-(1-acetylpyrrolidin-2-yl)-5-[4-(difluoromethyl)phenoxy]-2-pyridin-2-ylbenzimidazol-1-yl] 2,2,2-trifluoroacetate?

[6-(1-acetylpyrrolidin-2-yl)-5-[4-(difluoromethyl)phenoxy]-2-pyridin-2-ylbenzimidazol-1-yl] 2,2,2-trifluoroacetate has a molecular weight of 560.48 g/mol, XLogP of 6.03, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [6-(1-acetylpyrrolidin-2-yl)-5-[4-(difluoromethyl)phenoxy]-2-pyridin-2-ylbenzimidazol-1-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 67482951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).