methyl 2-[[4-[[6-[(4-cyano-2-fluorophenyl)methylsulfanylmethyl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]benzimidazole-5-carboxylate

C35H36FN7O3S — CID 175522646

About methyl 2-[[4-[[6-[(4-cyano-2-fluorophenyl)methylsulfanylmethyl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]benzimidazole-5-carboxylate

methyl 2-[[4-[[6-[(4-cyano-2-fluorophenyl)methylsulfanylmethyl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]benzimidazole-5-carboxylate (PubChem CID 175522646) has the molecular formula C35H36FN7O3S and a molecular weight of 653.78 g/mol. Its IUPAC name is methyl 2-[[4-[[6-[(4-cyano-2-fluorophenyl)methylsulfanylmethyl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]benzimidazole-5-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[[4-[[6-[(4-cyano-2-fluorophenyl)methylsulfanylmethyl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]benzimidazole-5-carboxylate
• PubChem CID: 175522646
• Molecular Formula: C35H36FN7O3S
• Molecular Weight: 653.78 g/mol
• Exact Mass: 653.26
• IUPAC Name: methyl 2-[[4-[[6-[(4-cyano-2-fluorophenyl)methylsulfanylmethyl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]benzimidazole-5-carboxylate
• SMILES: CCn1cncc1Cn1c(CN2CCC(Oc3cccc(CSCc4ccc(C#N)cc4F)n3)CC2)nc2ccc(C(=O)OC)cc21
• InChI: InChI=1S/C35H36FN7O3S/c1-3-42-23-38-18-28(42)19-43-32-16-25(35(44)45-2)9-10-31(32)40-33(43)20-41-13-11-29(12-14-41)46-34-6-4-5-27(39-34)22-47-21-26-8-7-24(17-37)15-30(26)36/h4-10,15-16,18,23,29H,3,11-14,19-22H2,1-2H3
• InChIKey: PBQFAOHBGDNYQJ-UHFFFAOYSA-N
• XLogP: 5.97
• TPSA: 111.09 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	653.78
LogP ≤ 5	5.97
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-fluorophenyl)methylsulfanylmethyl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]benzimidazole-5-carboxylate?

The IUPAC name of methyl 2-[[4-[[6-[(4-cyano-2-fluorophenyl)methylsulfanylmethyl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]benzimidazole-5-carboxylate (CID 175522646) is methyl 2-[[4-[[6-[(4-cyano-2-fluorophenyl)methylsulfanylmethyl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]benzimidazole-5-carboxylate.

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

The canonical SMILES for methyl 2-[[4-[[6-[(4-cyano-2-fluorophenyl)methylsulfanylmethyl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]benzimidazole-5-carboxylate is CCn1cncc1Cn1c(CN2CCC(Oc3cccc(CSCc4ccc(C#N)cc4F)n3)CC2)nc2ccc(C(=O)OC)cc21.

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

The InChIKey is PBQFAOHBGDNYQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36FN7O3S/c1-3-42-23-38-18-28(42)19-43-32-16-25(35(44)45-2)9-10-31(32)40-33(43)20-41-13-11-29(12-14-41)46-34-6-4-5-27(39-34)22-47-21-26-8-7-24(17-37)15-30(26)36/h4-10,15-16,18,23,29H,3,11-14,19-22H2,1-2H3.

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

methyl 2-[[4-[[6-[(4-cyano-2-fluorophenyl)methylsulfanylmethyl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]benzimidazole-5-carboxylate has a molecular weight of 653.78 g/mol, XLogP of 5.97, 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-fluorophenyl)methylsulfanylmethyl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]benzimidazole-5-carboxylate is sourced from PubChem (CID 175522646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).