2-[1-[1-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-4-ylidene]ethyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid

C32H30FN5O4 — CID 175517508

About 2-[1-[1-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-4-ylidene]ethyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid

2-[1-[1-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-4-ylidene]ethyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid (PubChem CID 175517508) has the molecular formula C32H30FN5O4 and a molecular weight of 567.62 g/mol. Its IUPAC name is 2-[1-[1-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-4-ylidene]ethyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[1-[1-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-4-ylidene]ethyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid
• PubChem CID: 175517508
• Molecular Formula: C32H30FN5O4
• Molecular Weight: 567.62 g/mol
• Exact Mass: 567.23
• IUPAC Name: 2-[1-[1-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-4-ylidene]ethyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid
• SMILES: CC(=C1CCN(c2cccc(OCc3ccc(C#N)cc3F)n2)CC1)c1nc2ccc(C(=O)O)cc2n1CC1CCO1
• InChI: InChI=1S/C32H30FN5O4/c1-20(31-35-27-8-7-23(32(39)40)16-28(27)38(31)18-25-11-14-41-25)22-9-12-37(13-10-22)29-3-2-4-30(36-29)42-19-24-6-5-21(17-34)15-26(24)33/h2-8,15-16,25H,9-14,18-19H2,1H3,(H,39,40)
• InChIKey: HYZWIQKVWJAUBQ-UHFFFAOYSA-N
• XLogP: 5.58
• TPSA: 113.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.62
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[1-[1-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-4-ylidene]ethyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid?

The IUPAC name of 2-[1-[1-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-4-ylidene]ethyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid (CID 175517508) is 2-[1-[1-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-4-ylidene]ethyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid.

What is the SMILES notation for 2-[1-[1-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-4-ylidene]ethyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid?

The canonical SMILES for 2-[1-[1-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-4-ylidene]ethyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid is CC(=C1CCN(c2cccc(OCc3ccc(C#N)cc3F)n2)CC1)c1nc2ccc(C(=O)O)cc2n1CC1CCO1.

What is the InChIKey of 2-[1-[1-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-4-ylidene]ethyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid?

The InChIKey is HYZWIQKVWJAUBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30FN5O4/c1-20(31-35-27-8-7-23(32(39)40)16-28(27)38(31)18-25-11-14-41-25)22-9-12-37(13-10-22)29-3-2-4-30(36-29)42-19-24-6-5-21(17-34)15-26(24)33/h2-8,15-16,25H,9-14,18-19H2,1H3,(H,39,40).

What are the key properties of 2-[1-[1-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-4-ylidene]ethyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid?

2-[1-[1-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-4-ylidene]ethyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid has a molecular weight of 567.62 g/mol, XLogP of 5.58, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[1-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-4-ylidene]ethyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid is sourced from PubChem (CID 175517508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).