methyl 2-[1-[4-[4-cyano-6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperazin-1-yl]ethyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate

C33H32FN7O4 — CID 167093686

About methyl 2-[1-[4-[4-cyano-6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperazin-1-yl]ethyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate

methyl 2-[1-[4-[4-cyano-6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperazin-1-yl]ethyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate (PubChem CID 167093686) has the molecular formula C33H32FN7O4 and a molecular weight of 609.66 g/mol. Its IUPAC name is methyl 2-[1-[4-[4-cyano-6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperazin-1-yl]ethyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[1-[4-[4-cyano-6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperazin-1-yl]ethyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate
• PubChem CID: 167093686
• Molecular Formula: C33H32FN7O4
• Molecular Weight: 609.66 g/mol
• Exact Mass: 609.25
• IUPAC Name: methyl 2-[1-[4-[4-cyano-6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperazin-1-yl]ethyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate
• SMILES: COC(=O)c1ccc2nc(C(C)N3CCN(c4cc(C#N)cc(OCc5ccc(C#N)cc5F)n4)CC3)n(CC3CCO3)c2c1
• InChI: InChI=1S/C33H32FN7O4/c1-21(32-37-28-6-5-24(33(42)43-2)16-29(28)41(32)19-26-7-12-44-26)39-8-10-40(11-9-39)30-14-23(18-36)15-31(38-30)45-20-25-4-3-22(17-35)13-27(25)34/h3-6,13-16,21,26H,7-12,19-20H2,1-2H3
• InChIKey: MLYNYOSLQSVJOC-UHFFFAOYSA-N
• XLogP: 4.35
• TPSA: 129.53 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.66
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-[4-[4-cyano-6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperazin-1-yl]ethyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate?

The IUPAC name of methyl 2-[1-[4-[4-cyano-6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperazin-1-yl]ethyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate (CID 167093686) is methyl 2-[1-[4-[4-cyano-6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperazin-1-yl]ethyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate.

What is the SMILES notation for methyl 2-[1-[4-[4-cyano-6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperazin-1-yl]ethyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate?

The canonical SMILES for methyl 2-[1-[4-[4-cyano-6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperazin-1-yl]ethyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate is COC(=O)c1ccc2nc(C(C)N3CCN(c4cc(C#N)cc(OCc5ccc(C#N)cc5F)n4)CC3)n(CC3CCO3)c2c1.

What is the InChIKey of methyl 2-[1-[4-[4-cyano-6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperazin-1-yl]ethyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate?

The InChIKey is MLYNYOSLQSVJOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32FN7O4/c1-21(32-37-28-6-5-24(33(42)43-2)16-29(28)41(32)19-26-7-12-44-26)39-8-10-40(11-9-39)30-14-23(18-36)15-31(38-30)45-20-25-4-3-22(17-35)13-27(25)34/h3-6,13-16,21,26H,7-12,19-20H2,1-2H3.

What are the key properties of methyl 2-[1-[4-[4-cyano-6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperazin-1-yl]ethyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate?

methyl 2-[1-[4-[4-cyano-6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperazin-1-yl]ethyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate has a molecular weight of 609.66 g/mol, XLogP of 4.35, 9 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[1-[4-[4-cyano-6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperazin-1-yl]ethyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate is sourced from PubChem (CID 167093686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).