3-[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]-2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]benzimidazole-5-carboxylic acid

C34H25F3N4O5 — CID 166089771

About 3-[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]-2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]benzimidazole-5-carboxylic acid

3-[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]-2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]benzimidazole-5-carboxylic acid (PubChem CID 166089771) has the molecular formula C34H25F3N4O5 and a molecular weight of 626.59 g/mol. Its IUPAC name is 3-[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]-2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]benzimidazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 3-[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]-2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]benzimidazole-5-carboxylic acid
• PubChem CID: 166089771
• Molecular Formula: C34H25F3N4O5
• Molecular Weight: 626.59 g/mol
• Exact Mass: 626.18
• IUPAC Name: 3-[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]-2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]benzimidazole-5-carboxylic acid
• SMILES: N#Cc1ccc(COc2cccc(-c3cc(F)c(Cc4nc5ccc(C(=O)O)cc5n4[C@H]4CO[C@H]5OCC[C@H]54)cc3F)n2)c(F)c1
• InChI: InChI=1S/C34H25F3N4O5/c35-24-10-18(15-38)4-5-20(24)16-45-32-3-1-2-27(40-32)23-14-25(36)21(11-26(23)37)13-31-39-28-7-6-19(33(42)43)12-29(28)41(31)30-17-46-34-22(30)8-9-44-34/h1-7,10-12,14,22,30,34H,8-9,13,16-17H2,(H,42,43)/t22-,30-,34+/m0/s1
• InChIKey: VPJUSPQEEBWQLD-DYCYAPRISA-N
• XLogP: 6.19
• TPSA: 119.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.59
LogP ≤ 5	6.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]-2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]benzimidazole-5-carboxylic acid?

The IUPAC name of 3-[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]-2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]benzimidazole-5-carboxylic acid (CID 166089771) is 3-[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]-2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]benzimidazole-5-carboxylic acid.

What is the SMILES notation for 3-[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]-2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]benzimidazole-5-carboxylic acid?

The canonical SMILES for 3-[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]-2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]benzimidazole-5-carboxylic acid is N#Cc1ccc(COc2cccc(-c3cc(F)c(Cc4nc5ccc(C(=O)O)cc5n4[C@H]4CO[C@H]5OCC[C@H]54)cc3F)n2)c(F)c1.

What is the InChIKey of 3-[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]-2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]benzimidazole-5-carboxylic acid?

The InChIKey is VPJUSPQEEBWQLD-DYCYAPRISA-N. The full InChI is InChI=1S/C34H25F3N4O5/c35-24-10-18(15-38)4-5-20(24)16-45-32-3-1-2-27(40-32)23-14-25(36)21(11-26(23)37)13-31-39-28-7-6-19(33(42)43)12-29(28)41(31)30-17-46-34-22(30)8-9-44-34/h1-7,10-12,14,22,30,34H,8-9,13,16-17H2,(H,42,43)/t22-,30-,34+/m0/s1.

What are the key properties of 3-[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]-2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]benzimidazole-5-carboxylic acid?

3-[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]-2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]benzimidazole-5-carboxylic acid has a molecular weight of 626.59 g/mol, XLogP of 6.19, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]-2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 166089771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).