5-[5-(cyclohexylmethyl)-3-pyridinyl]-3-[4-[(1Z)-1-(3-fluorophenyl)buta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]-1H-pyrazolo[3,4-c]pyridine

C32H31FN6 — CID 145035290

About 5-[5-(cyclohexylmethyl)-3-pyridinyl]-3-[4-[(1Z)-1-(3-fluorophenyl)buta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]-1H-pyrazolo[3,4-c]pyridine

5-[5-(cyclohexylmethyl)-3-pyridinyl]-3-[4-[(1Z)-1-(3-fluorophenyl)buta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]-1H-pyrazolo[3,4-c]pyridine (PubChem CID 145035290) has the molecular formula C32H31FN6 and a molecular weight of 518.64 g/mol. Its IUPAC name is 5-[5-(cyclohexylmethyl)-3-pyridinyl]-3-[4-[(1Z)-1-(3-fluorophenyl)buta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]-1H-pyrazolo[3,4-c]pyridine.

Molecular Properties

• Compound Name: 5-[5-(cyclohexylmethyl)-3-pyridinyl]-3-[4-[(1Z)-1-(3-fluorophenyl)buta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]-1H-pyrazolo[3,4-c]pyridine
• PubChem CID: 145035290
• Molecular Formula: C32H31FN6
• Molecular Weight: 518.64 g/mol
• Exact Mass: 518.26
• IUPAC Name: 5-[5-(cyclohexylmethyl)-3-pyridinyl]-3-[4-[(1Z)-1-(3-fluorophenyl)buta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]-1H-pyrazolo[3,4-c]pyridine
• SMILES: C=C/C=C(/c1cccc(F)c1)c1nc(-c2n[nH]c3cnc(-c4cncc(CC5CCCCC5)c4)cc23)[nH]c1C
• InChI: InChI=1S/C32H31FN6/c1-3-8-26(23-11-7-12-25(33)15-23)30-20(2)36-32(37-30)31-27-16-28(35-19-29(27)38-39-31)24-14-22(17-34-18-24)13-21-9-5-4-6-10-21/h3,7-8,11-12,14-19,21H,1,4-6,9-10,13H2,2H3,(H,36,37)(H,38,39)/b26-8-
• InChIKey: YWXSEOJCFBCKFP-KJJARBMXSA-N
• XLogP: 7.60
• TPSA: 83.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.64
LogP ≤ 5	7.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[5-(cyclohexylmethyl)-3-pyridinyl]-3-[4-[(1Z)-1-(3-fluorophenyl)buta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]-1H-pyrazolo[3,4-c]pyridine?

The IUPAC name of 5-[5-(cyclohexylmethyl)-3-pyridinyl]-3-[4-[(1Z)-1-(3-fluorophenyl)buta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]-1H-pyrazolo[3,4-c]pyridine (CID 145035290) is 5-[5-(cyclohexylmethyl)-3-pyridinyl]-3-[4-[(1Z)-1-(3-fluorophenyl)buta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]-1H-pyrazolo[3,4-c]pyridine.

What is the SMILES notation for 5-[5-(cyclohexylmethyl)-3-pyridinyl]-3-[4-[(1Z)-1-(3-fluorophenyl)buta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]-1H-pyrazolo[3,4-c]pyridine?

The canonical SMILES for 5-[5-(cyclohexylmethyl)-3-pyridinyl]-3-[4-[(1Z)-1-(3-fluorophenyl)buta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]-1H-pyrazolo[3,4-c]pyridine is C=C/C=C(/c1cccc(F)c1)c1nc(-c2n[nH]c3cnc(-c4cncc(CC5CCCCC5)c4)cc23)[nH]c1C.

What is the InChIKey of 5-[5-(cyclohexylmethyl)-3-pyridinyl]-3-[4-[(1Z)-1-(3-fluorophenyl)buta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]-1H-pyrazolo[3,4-c]pyridine?

The InChIKey is YWXSEOJCFBCKFP-KJJARBMXSA-N. The full InChI is InChI=1S/C32H31FN6/c1-3-8-26(23-11-7-12-25(33)15-23)30-20(2)36-32(37-30)31-27-16-28(35-19-29(27)38-39-31)24-14-22(17-34-18-24)13-21-9-5-4-6-10-21/h3,7-8,11-12,14-19,21H,1,4-6,9-10,13H2,2H3,(H,36,37)(H,38,39)/b26-8-.

What are the key properties of 5-[5-(cyclohexylmethyl)-3-pyridinyl]-3-[4-[(1Z)-1-(3-fluorophenyl)buta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]-1H-pyrazolo[3,4-c]pyridine?

5-[5-(cyclohexylmethyl)-3-pyridinyl]-3-[4-[(1Z)-1-(3-fluorophenyl)buta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]-1H-pyrazolo[3,4-c]pyridine has a molecular weight of 518.64 g/mol, XLogP of 7.60, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[5-(cyclohexylmethyl)-3-pyridinyl]-3-[4-[(1Z)-1-(3-fluorophenyl)buta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]-1H-pyrazolo[3,4-c]pyridine is sourced from PubChem (CID 145035290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).