2-[[4-[1-[(4-cyanophenyl)methoxy]pyrazol-3-yl]piperidin-1-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]benzimidazole-5-carboxylic acid

C31H32N8O3 — CID 164914644

About 2-[[4-[1-[(4-cyanophenyl)methoxy]pyrazol-3-yl]piperidin-1-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]benzimidazole-5-carboxylic acid

2-[[4-[1-[(4-cyanophenyl)methoxy]pyrazol-3-yl]piperidin-1-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]benzimidazole-5-carboxylic acid (PubChem CID 164914644) has the molecular formula C31H32N8O3 and a molecular weight of 564.65 g/mol. Its IUPAC name is 2-[[4-[1-[(4-cyanophenyl)methoxy]pyrazol-3-yl]piperidin-1-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]benzimidazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[4-[1-[(4-cyanophenyl)methoxy]pyrazol-3-yl]piperidin-1-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]benzimidazole-5-carboxylic acid
• PubChem CID: 164914644
• Molecular Formula: C31H32N8O3
• Molecular Weight: 564.65 g/mol
• Exact Mass: 564.26
• IUPAC Name: 2-[[4-[1-[(4-cyanophenyl)methoxy]pyrazol-3-yl]piperidin-1-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]benzimidazole-5-carboxylic acid
• SMILES: CCn1cncc1Cn1c(CN2CCC(c3ccn(OCc4ccc(C#N)cc4)n3)CC2)nc2ccc(C(=O)O)cc21
• InChI: InChI=1S/C31H32N8O3/c1-2-37-21-33-17-26(37)18-38-29-15-25(31(40)41)7-8-28(29)34-30(38)19-36-12-9-24(10-13-36)27-11-14-39(35-27)42-20-23-5-3-22(16-32)4-6-23/h3-8,11,14-15,17,21,24H,2,9-10,12-13,18-20H2,1H3,(H,40,41)
• InChIKey: BJMYWOUBAKSOTG-UHFFFAOYSA-N
• XLogP: 4.08
• TPSA: 127.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.65
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[1-[(4-cyanophenyl)methoxy]pyrazol-3-yl]piperidin-1-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]benzimidazole-5-carboxylic acid?

The IUPAC name of 2-[[4-[1-[(4-cyanophenyl)methoxy]pyrazol-3-yl]piperidin-1-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]benzimidazole-5-carboxylic acid (CID 164914644) is 2-[[4-[1-[(4-cyanophenyl)methoxy]pyrazol-3-yl]piperidin-1-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]benzimidazole-5-carboxylic acid.

What is the SMILES notation for 2-[[4-[1-[(4-cyanophenyl)methoxy]pyrazol-3-yl]piperidin-1-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]benzimidazole-5-carboxylic acid?

The canonical SMILES for 2-[[4-[1-[(4-cyanophenyl)methoxy]pyrazol-3-yl]piperidin-1-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]benzimidazole-5-carboxylic acid is CCn1cncc1Cn1c(CN2CCC(c3ccn(OCc4ccc(C#N)cc4)n3)CC2)nc2ccc(C(=O)O)cc21.

What is the InChIKey of 2-[[4-[1-[(4-cyanophenyl)methoxy]pyrazol-3-yl]piperidin-1-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]benzimidazole-5-carboxylic acid?

The InChIKey is BJMYWOUBAKSOTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N8O3/c1-2-37-21-33-17-26(37)18-38-29-15-25(31(40)41)7-8-28(29)34-30(38)19-36-12-9-24(10-13-36)27-11-14-39(35-27)42-20-23-5-3-22(16-32)4-6-23/h3-8,11,14-15,17,21,24H,2,9-10,12-13,18-20H2,1H3,(H,40,41).

What are the key properties of 2-[[4-[1-[(4-cyanophenyl)methoxy]pyrazol-3-yl]piperidin-1-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]benzimidazole-5-carboxylic acid?

2-[[4-[1-[(4-cyanophenyl)methoxy]pyrazol-3-yl]piperidin-1-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]benzimidazole-5-carboxylic acid has a molecular weight of 564.65 g/mol, XLogP of 4.08, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[1-[(4-cyanophenyl)methoxy]pyrazol-3-yl]piperidin-1-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 164914644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).