methyl 2-[[4-[[6-[(4-cyano-2-fluorophenoxy)methyl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]-3-[[3-(cyclopropylmethyl)imidazol-4-yl]methyl]benzimidazole-5-carboxylate

C36H36FN7O4 — CID 170938565

About methyl 2-[[4-[[6-[(4-cyano-2-fluorophenoxy)methyl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]-3-[[3-(cyclopropylmethyl)imidazol-4-yl]methyl]benzimidazole-5-carboxylate

methyl 2-[[4-[[6-[(4-cyano-2-fluorophenoxy)methyl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]-3-[[3-(cyclopropylmethyl)imidazol-4-yl]methyl]benzimidazole-5-carboxylate (PubChem CID 170938565) has the molecular formula C36H36FN7O4 and a molecular weight of 649.73 g/mol. Its IUPAC name is methyl 2-[[4-[[6-[(4-cyano-2-fluorophenoxy)methyl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]-3-[[3-(cyclopropylmethyl)imidazol-4-yl]methyl]benzimidazole-5-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[[4-[[6-[(4-cyano-2-fluorophenoxy)methyl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]-3-[[3-(cyclopropylmethyl)imidazol-4-yl]methyl]benzimidazole-5-carboxylate
• PubChem CID: 170938565
• Molecular Formula: C36H36FN7O4
• Molecular Weight: 649.73 g/mol
• Exact Mass: 649.28
• IUPAC Name: methyl 2-[[4-[[6-[(4-cyano-2-fluorophenoxy)methyl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]-3-[[3-(cyclopropylmethyl)imidazol-4-yl]methyl]benzimidazole-5-carboxylate
• SMILES: COC(=O)c1ccc2nc(CN3CCC(Oc4cccc(COc5ccc(C#N)cc5F)n4)CC3)n(Cc3cncn3CC3CC3)c2c1
• InChI: InChI=1S/C36H36FN7O4/c1-46-36(45)26-8-9-31-32(16-26)44(20-28-18-39-23-43(28)19-24-5-6-24)34(41-31)21-42-13-11-29(12-14-42)48-35-4-2-3-27(40-35)22-47-33-10-7-25(17-38)15-30(33)37/h2-4,7-10,15-16,18,23-24,29H,5-6,11-14,19-22H2,1H3
• InChIKey: LZIDZWRJLRQOBA-UHFFFAOYSA-N
• XLogP: 5.51
• TPSA: 120.32 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	649.73
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-[[6-[(4-cyano-2-fluorophenoxy)methyl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]-3-[[3-(cyclopropylmethyl)imidazol-4-yl]methyl]benzimidazole-5-carboxylate?

The IUPAC name of methyl 2-[[4-[[6-[(4-cyano-2-fluorophenoxy)methyl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]-3-[[3-(cyclopropylmethyl)imidazol-4-yl]methyl]benzimidazole-5-carboxylate (CID 170938565) is methyl 2-[[4-[[6-[(4-cyano-2-fluorophenoxy)methyl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]-3-[[3-(cyclopropylmethyl)imidazol-4-yl]methyl]benzimidazole-5-carboxylate.

What is the SMILES notation for methyl 2-[[4-[[6-[(4-cyano-2-fluorophenoxy)methyl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]-3-[[3-(cyclopropylmethyl)imidazol-4-yl]methyl]benzimidazole-5-carboxylate?

The canonical SMILES for methyl 2-[[4-[[6-[(4-cyano-2-fluorophenoxy)methyl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]-3-[[3-(cyclopropylmethyl)imidazol-4-yl]methyl]benzimidazole-5-carboxylate is COC(=O)c1ccc2nc(CN3CCC(Oc4cccc(COc5ccc(C#N)cc5F)n4)CC3)n(Cc3cncn3CC3CC3)c2c1.

What is the InChIKey of methyl 2-[[4-[[6-[(4-cyano-2-fluorophenoxy)methyl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]-3-[[3-(cyclopropylmethyl)imidazol-4-yl]methyl]benzimidazole-5-carboxylate?

The InChIKey is LZIDZWRJLRQOBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H36FN7O4/c1-46-36(45)26-8-9-31-32(16-26)44(20-28-18-39-23-43(28)19-24-5-6-24)34(41-31)21-42-13-11-29(12-14-42)48-35-4-2-3-27(40-35)22-47-33-10-7-25(17-38)15-30(33)37/h2-4,7-10,15-16,18,23-24,29H,5-6,11-14,19-22H2,1H3.

What are the key properties of methyl 2-[[4-[[6-[(4-cyano-2-fluorophenoxy)methyl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]-3-[[3-(cyclopropylmethyl)imidazol-4-yl]methyl]benzimidazole-5-carboxylate?

methyl 2-[[4-[[6-[(4-cyano-2-fluorophenoxy)methyl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]-3-[[3-(cyclopropylmethyl)imidazol-4-yl]methyl]benzimidazole-5-carboxylate has a molecular weight of 649.73 g/mol, XLogP of 5.51, 12 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[4-[[6-[(4-cyano-2-fluorophenoxy)methyl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]-3-[[3-(cyclopropylmethyl)imidazol-4-yl]methyl]benzimidazole-5-carboxylate is sourced from PubChem (CID 170938565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).