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

C34H26F4N4O4 — CID 166089718

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

methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[(3R,4S)-4-(fluoromethyl)oxolan-3-yl]benzimidazole-5-carboxylate (PubChem CID 166089718) has the molecular formula C34H26F4N4O4 and a molecular weight of 630.60 g/mol. Its IUPAC name is methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[(3R,4S)-4-(fluoromethyl)oxolan-3-yl]benzimidazole-5-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[(3R,4S)-4-(fluoromethyl)oxolan-3-yl]benzimidazole-5-carboxylate
• PubChem CID: 166089718
• Molecular Formula: C34H26F4N4O4
• Molecular Weight: 630.60 g/mol
• Exact Mass: 630.19
• IUPAC Name: methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[(3R,4S)-4-(fluoromethyl)oxolan-3-yl]benzimidazole-5-carboxylate
• SMILES: COC(=O)c1ccc2nc(Cc3cc(F)c(-c4cccc(OCc5ccc(C#N)cc5F)n4)cc3F)n([C@H]3COC[C@H]3CF)c2c1
• InChI: InChI=1S/C34H26F4N4O4/c1-44-34(43)20-7-8-29-30(11-20)42(31-18-45-16-23(31)14-35)32(40-29)12-22-10-27(38)24(13-26(22)37)28-3-2-4-33(41-28)46-17-21-6-5-19(15-39)9-25(21)36/h2-11,13,23,31H,12,14,16-18H2,1H3/t23-,31+/m1/s1
• InChIKey: CYOPLBLXDFPFPO-IPBJYNAHSA-N
• XLogP: 6.50
• TPSA: 99.26 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.60
LogP ≤ 5	6.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[(3R,4S)-4-(fluoromethyl)oxolan-3-yl]benzimidazole-5-carboxylate (CID 166089718) is methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[(3R,4S)-4-(fluoromethyl)oxolan-3-yl]benzimidazole-5-carboxylate.

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

The canonical SMILES for methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[(3R,4S)-4-(fluoromethyl)oxolan-3-yl]benzimidazole-5-carboxylate is COC(=O)c1ccc2nc(Cc3cc(F)c(-c4cccc(OCc5ccc(C#N)cc5F)n4)cc3F)n([C@H]3COC[C@H]3CF)c2c1.

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

The InChIKey is CYOPLBLXDFPFPO-IPBJYNAHSA-N. The full InChI is InChI=1S/C34H26F4N4O4/c1-44-34(43)20-7-8-29-30(11-20)42(31-18-45-16-23(31)14-35)32(40-29)12-22-10-27(38)24(13-26(22)37)28-3-2-4-33(41-28)46-17-21-6-5-19(15-39)9-25(21)36/h2-11,13,23,31H,12,14,16-18H2,1H3/t23-,31+/m1/s1.

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

methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[(3R,4S)-4-(fluoromethyl)oxolan-3-yl]benzimidazole-5-carboxylate has a molecular weight of 630.60 g/mol, XLogP of 6.50, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[(3R,4S)-4-(fluoromethyl)oxolan-3-yl]benzimidazole-5-carboxylate is sourced from PubChem (CID 166089718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).