methyl 2-[[2,5-difluoro-4-[6-[(1-phenylpyrazol-3-yl)methoxy]-2-pyridinyl]phenyl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate

C35H29F2N5O4 — CID 175524654

About methyl 2-[[2,5-difluoro-4-[6-[(1-phenylpyrazol-3-yl)methoxy]-2-pyridinyl]phenyl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate

methyl 2-[[2,5-difluoro-4-[6-[(1-phenylpyrazol-3-yl)methoxy]-2-pyridinyl]phenyl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate (PubChem CID 175524654) has the molecular formula C35H29F2N5O4 and a molecular weight of 621.64 g/mol. Its IUPAC name is methyl 2-[[2,5-difluoro-4-[6-[(1-phenylpyrazol-3-yl)methoxy]-2-pyridinyl]phenyl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[[2,5-difluoro-4-[6-[(1-phenylpyrazol-3-yl)methoxy]-2-pyridinyl]phenyl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate
• PubChem CID: 175524654
• Molecular Formula: C35H29F2N5O4
• Molecular Weight: 621.64 g/mol
• Exact Mass: 621.22
• IUPAC Name: methyl 2-[[2,5-difluoro-4-[6-[(1-phenylpyrazol-3-yl)methoxy]-2-pyridinyl]phenyl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate
• SMILES: COC(=O)c1ccc2nc(Cc3cc(F)c(-c4cccc(OCc5ccn(-c6ccccc6)n5)n4)cc3F)n(CC3CCO3)c2c1
• InChI: InChI=1S/C35H29F2N5O4/c1-44-35(43)22-10-11-31-32(17-22)41(20-26-13-15-45-26)33(38-31)18-23-16-29(37)27(19-28(23)36)30-8-5-9-34(39-30)46-21-24-12-14-42(40-24)25-6-3-2-4-7-25/h2-12,14,16-17,19,26H,13,15,18,20-21H2,1H3
• InChIKey: WERBRPOIKADXEN-UHFFFAOYSA-N
• XLogP: 6.31
• TPSA: 93.29 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.64
LogP ≤ 5	6.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2,5-difluoro-4-[6-[(1-phenylpyrazol-3-yl)methoxy]-2-pyridinyl]phenyl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate?

The IUPAC name of methyl 2-[[2,5-difluoro-4-[6-[(1-phenylpyrazol-3-yl)methoxy]-2-pyridinyl]phenyl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate (CID 175524654) is methyl 2-[[2,5-difluoro-4-[6-[(1-phenylpyrazol-3-yl)methoxy]-2-pyridinyl]phenyl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate.

What is the SMILES notation for methyl 2-[[2,5-difluoro-4-[6-[(1-phenylpyrazol-3-yl)methoxy]-2-pyridinyl]phenyl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate?

The canonical SMILES for methyl 2-[[2,5-difluoro-4-[6-[(1-phenylpyrazol-3-yl)methoxy]-2-pyridinyl]phenyl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate is COC(=O)c1ccc2nc(Cc3cc(F)c(-c4cccc(OCc5ccn(-c6ccccc6)n5)n4)cc3F)n(CC3CCO3)c2c1.

What is the InChIKey of methyl 2-[[2,5-difluoro-4-[6-[(1-phenylpyrazol-3-yl)methoxy]-2-pyridinyl]phenyl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate?

The InChIKey is WERBRPOIKADXEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H29F2N5O4/c1-44-35(43)22-10-11-31-32(17-22)41(20-26-13-15-45-26)33(38-31)18-23-16-29(37)27(19-28(23)36)30-8-5-9-34(39-30)46-21-24-12-14-42(40-24)25-6-3-2-4-7-25/h2-12,14,16-17,19,26H,13,15,18,20-21H2,1H3.

What are the key properties of methyl 2-[[2,5-difluoro-4-[6-[(1-phenylpyrazol-3-yl)methoxy]-2-pyridinyl]phenyl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate?

methyl 2-[[2,5-difluoro-4-[6-[(1-phenylpyrazol-3-yl)methoxy]-2-pyridinyl]phenyl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate has a molecular weight of 621.64 g/mol, XLogP of 6.31, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[2,5-difluoro-4-[6-[(1-phenylpyrazol-3-yl)methoxy]-2-pyridinyl]phenyl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate is sourced from PubChem (CID 175524654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).