fluoro 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[(3R,4S)-4-methoxyoxan-3-yl]benzimidazole-5-carboxylate

C34H26F4N4O5 — CID 166089460

About fluoro 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[(3R,4S)-4-methoxyoxan-3-yl]benzimidazole-5-carboxylate

fluoro 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[(3R,4S)-4-methoxyoxan-3-yl]benzimidazole-5-carboxylate (PubChem CID 166089460) has the molecular formula C34H26F4N4O5 and a molecular weight of 646.60 g/mol. Its IUPAC name is fluoro 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[(3R,4S)-4-methoxyoxan-3-yl]benzimidazole-5-carboxylate.

Molecular Properties

• Compound Name: fluoro 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[(3R,4S)-4-methoxyoxan-3-yl]benzimidazole-5-carboxylate
• PubChem CID: 166089460
• Molecular Formula: C34H26F4N4O5
• Molecular Weight: 646.60 g/mol
• Exact Mass: 646.18
• IUPAC Name: fluoro 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[(3R,4S)-4-methoxyoxan-3-yl]benzimidazole-5-carboxylate
• SMILES: CO[C@H]1CCOC[C@H]1n1c(Cc2cc(F)c(-c3cccc(OCc4ccc(C#N)cc4F)n3)cc2F)nc2ccc(C(=O)OF)cc21
• InChI: InChI=1S/C34H26F4N4O5/c1-44-31-9-10-45-18-30(31)42-29-13-20(34(43)47-38)7-8-28(29)40-32(42)14-22-12-26(37)23(15-25(22)36)27-3-2-4-33(41-27)46-17-21-6-5-19(16-39)11-24(21)35/h2-8,11-13,15,30-31H,9-10,14,17-18H2,1H3/t30-,31+/m1/s1
• InChIKey: JTEFDVPUCLMUFI-JSOSNVBQSA-N
• XLogP: 6.57
• TPSA: 108.49 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.60
LogP ≤ 5	6.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of fluoro 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[(3R,4S)-4-methoxyoxan-3-yl]benzimidazole-5-carboxylate?

The IUPAC name of fluoro 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[(3R,4S)-4-methoxyoxan-3-yl]benzimidazole-5-carboxylate (CID 166089460) is fluoro 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[(3R,4S)-4-methoxyoxan-3-yl]benzimidazole-5-carboxylate.

What is the SMILES notation for fluoro 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[(3R,4S)-4-methoxyoxan-3-yl]benzimidazole-5-carboxylate?

The canonical SMILES for fluoro 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[(3R,4S)-4-methoxyoxan-3-yl]benzimidazole-5-carboxylate is CO[C@H]1CCOC[C@H]1n1c(Cc2cc(F)c(-c3cccc(OCc4ccc(C#N)cc4F)n3)cc2F)nc2ccc(C(=O)OF)cc21.

What is the InChIKey of fluoro 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[(3R,4S)-4-methoxyoxan-3-yl]benzimidazole-5-carboxylate?

The InChIKey is JTEFDVPUCLMUFI-JSOSNVBQSA-N. The full InChI is InChI=1S/C34H26F4N4O5/c1-44-31-9-10-45-18-30(31)42-29-13-20(34(43)47-38)7-8-28(29)40-32(42)14-22-12-26(37)23(15-25(22)36)27-3-2-4-33(41-27)46-17-21-6-5-19(16-39)11-24(21)35/h2-8,11-13,15,30-31H,9-10,14,17-18H2,1H3/t30-,31+/m1/s1.

What are the key properties of fluoro 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[(3R,4S)-4-methoxyoxan-3-yl]benzimidazole-5-carboxylate?

fluoro 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[(3R,4S)-4-methoxyoxan-3-yl]benzimidazole-5-carboxylate has a molecular weight of 646.60 g/mol, XLogP of 6.57, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for fluoro 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[(3R,4S)-4-methoxyoxan-3-yl]benzimidazole-5-carboxylate is sourced from PubChem (CID 166089460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).