methyl 2-[[4-[6-[(4-cyanophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate

C33H26F2N4O4 — CID 159306438

About methyl 2-[[4-[6-[(4-cyanophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate

methyl 2-[[4-[6-[(4-cyanophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate (PubChem CID 159306438) has the molecular formula C33H26F2N4O4 and a molecular weight of 580.59 g/mol. Its IUPAC name is methyl 2-[[4-[6-[(4-cyanophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[[4-[6-[(4-cyanophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate
• PubChem CID: 159306438
• Molecular Formula: C33H26F2N4O4
• Molecular Weight: 580.59 g/mol
• Exact Mass: 580.19
• IUPAC Name: methyl 2-[[4-[6-[(4-cyanophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate
• SMILES: COC(=O)c1ccc2nc(Cc3cc(F)c(-c4cccc(OCc5ccc(C#N)cc5)n4)cc3F)n(C[C@@H]3CCO3)c2c1
• InChI: InChI=1S/C33H26F2N4O4/c1-41-33(40)22-9-10-29-30(14-22)39(18-24-11-12-42-24)31(37-29)15-23-13-27(35)25(16-26(23)34)28-3-2-4-32(38-28)43-19-21-7-5-20(17-36)6-8-21/h2-10,13-14,16,24H,11-12,15,18-19H2,1H3/t24-/m0/s1
• InChIKey: GUDPVJLXGYLMAV-DEOSSOPVSA-N
• XLogP: 5.99
• TPSA: 99.26 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.59
LogP ≤ 5	5.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-[6-[(4-cyanophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate?

The IUPAC name of methyl 2-[[4-[6-[(4-cyanophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate (CID 159306438) is methyl 2-[[4-[6-[(4-cyanophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate.

What is the SMILES notation for methyl 2-[[4-[6-[(4-cyanophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate?

The canonical SMILES for methyl 2-[[4-[6-[(4-cyanophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate is COC(=O)c1ccc2nc(Cc3cc(F)c(-c4cccc(OCc5ccc(C#N)cc5)n4)cc3F)n(C[C@@H]3CCO3)c2c1.

What is the InChIKey of methyl 2-[[4-[6-[(4-cyanophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate?

The InChIKey is GUDPVJLXGYLMAV-DEOSSOPVSA-N. The full InChI is InChI=1S/C33H26F2N4O4/c1-41-33(40)22-9-10-29-30(14-22)39(18-24-11-12-42-24)31(37-29)15-23-13-27(35)25(16-26(23)34)28-3-2-4-32(38-28)43-19-21-7-5-20(17-36)6-8-21/h2-10,13-14,16,24H,11-12,15,18-19H2,1H3/t24-/m0/s1.

What are the key properties of methyl 2-[[4-[6-[(4-cyanophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate?

methyl 2-[[4-[6-[(4-cyanophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate has a molecular weight of 580.59 g/mol, XLogP of 5.99, 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-cyanophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate is sourced from PubChem (CID 159306438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).