2-[[4-[[6-[(4-cyano-2-fluorophenyl)sulfanylmethyl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]-3-[[1-(cyanomethyl)cyclopropyl]methyl]benzimidazole-5-carboxylic acid;formic acid

C34H33FN6O5S — CID 175853515

About 2-[[4-[[6-[(4-cyano-2-fluorophenyl)sulfanylmethyl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]-3-[[1-(cyanomethyl)cyclopropyl]methyl]benzimidazole-5-carboxylic acid;formic acid

2-[[4-[[6-[(4-cyano-2-fluorophenyl)sulfanylmethyl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]-3-[[1-(cyanomethyl)cyclopropyl]methyl]benzimidazole-5-carboxylic acid;formic acid (PubChem CID 175853515) has the molecular formula C34H33FN6O5S and a molecular weight of 656.74 g/mol. Its IUPAC name is 2-[[4-[[6-[(4-cyano-2-fluorophenyl)sulfanylmethyl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]-3-[[1-(cyanomethyl)cyclopropyl]methyl]benzimidazole-5-carboxylic acid;formic acid.

Molecular Properties

• Compound Name: 2-[[4-[[6-[(4-cyano-2-fluorophenyl)sulfanylmethyl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]-3-[[1-(cyanomethyl)cyclopropyl]methyl]benzimidazole-5-carboxylic acid;formic acid
• PubChem CID: 175853515
• Molecular Formula: C34H33FN6O5S
• Molecular Weight: 656.74 g/mol
• Exact Mass: 656.22
• IUPAC Name: 2-[[4-[[6-[(4-cyano-2-fluorophenyl)sulfanylmethyl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]-3-[[1-(cyanomethyl)cyclopropyl]methyl]benzimidazole-5-carboxylic acid;formic acid
• SMILES: N#CCC1(Cn2c(CN3CCC(Oc4cccc(CSc5ccc(C#N)cc5F)n4)CC3)nc3ccc(C(=O)O)cc32)CC1.O=CO
• InChI: InChI=1S/C33H31FN6O3S.CH2O2/c34-26-16-22(18-36)4-7-29(26)44-20-24-2-1-3-31(37-24)43-25-8-14-39(15-9-25)19-30-38-27-6-5-23(32(41)42)17-28(27)40(30)21-33(10-11-33)12-13-35;2-1-3/h1-7,16-17,25H,8-12,14-15,19-21H2,(H,41,42);1H,(H,2,3)
• InChIKey: KWUGZMFASQXVQX-UHFFFAOYSA-N
• XLogP: 5.87
• TPSA: 165.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	656.74
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[6-[(4-cyano-2-fluorophenyl)sulfanylmethyl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]-3-[[1-(cyanomethyl)cyclopropyl]methyl]benzimidazole-5-carboxylic acid;formic acid?

The IUPAC name of 2-[[4-[[6-[(4-cyano-2-fluorophenyl)sulfanylmethyl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]-3-[[1-(cyanomethyl)cyclopropyl]methyl]benzimidazole-5-carboxylic acid;formic acid (CID 175853515) is 2-[[4-[[6-[(4-cyano-2-fluorophenyl)sulfanylmethyl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]-3-[[1-(cyanomethyl)cyclopropyl]methyl]benzimidazole-5-carboxylic acid;formic acid.

What is the SMILES notation for 2-[[4-[[6-[(4-cyano-2-fluorophenyl)sulfanylmethyl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]-3-[[1-(cyanomethyl)cyclopropyl]methyl]benzimidazole-5-carboxylic acid;formic acid?

The canonical SMILES for 2-[[4-[[6-[(4-cyano-2-fluorophenyl)sulfanylmethyl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]-3-[[1-(cyanomethyl)cyclopropyl]methyl]benzimidazole-5-carboxylic acid;formic acid is N#CCC1(Cn2c(CN3CCC(Oc4cccc(CSc5ccc(C#N)cc5F)n4)CC3)nc3ccc(C(=O)O)cc32)CC1.O=CO.

What is the InChIKey of 2-[[4-[[6-[(4-cyano-2-fluorophenyl)sulfanylmethyl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]-3-[[1-(cyanomethyl)cyclopropyl]methyl]benzimidazole-5-carboxylic acid;formic acid?

The InChIKey is KWUGZMFASQXVQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31FN6O3S.CH2O2/c34-26-16-22(18-36)4-7-29(26)44-20-24-2-1-3-31(37-24)43-25-8-14-39(15-9-25)19-30-38-27-6-5-23(32(41)42)17-28(27)40(30)21-33(10-11-33)12-13-35;2-1-3/h1-7,16-17,25H,8-12,14-15,19-21H2,(H,41,42);1H,(H,2,3).

What are the key properties of 2-[[4-[[6-[(4-cyano-2-fluorophenyl)sulfanylmethyl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]-3-[[1-(cyanomethyl)cyclopropyl]methyl]benzimidazole-5-carboxylic acid;formic acid?

2-[[4-[[6-[(4-cyano-2-fluorophenyl)sulfanylmethyl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]-3-[[1-(cyanomethyl)cyclopropyl]methyl]benzimidazole-5-carboxylic acid;formic acid has a molecular weight of 656.74 g/mol, XLogP of 5.87, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[[6-[(4-cyano-2-fluorophenyl)sulfanylmethyl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]-3-[[1-(cyanomethyl)cyclopropyl]methyl]benzimidazole-5-carboxylic acid;formic acid is sourced from PubChem (CID 175853515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).