N-[5-[3-[5-methyl-4-[(1E)-1-(4-methylimidazol-1-yl)buta-1,3-dienyl]-1H-pyrrol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]cyclohexanecarboxamide

C31H32N8O — CID 137034332

About N-[5-[3-[5-methyl-4-[(1E)-1-(4-methylimidazol-1-yl)buta-1,3-dienyl]-1H-pyrrol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]cyclohexanecarboxamide

N-[5-[3-[5-methyl-4-[(1E)-1-(4-methylimidazol-1-yl)buta-1,3-dienyl]-1H-pyrrol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]cyclohexanecarboxamide (PubChem CID 137034332) has the molecular formula C31H32N8O and a molecular weight of 532.65 g/mol. Its IUPAC name is N-[5-[3-[5-methyl-4-[(1E)-1-(4-methylimidazol-1-yl)buta-1,3-dienyl]-1H-pyrrol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]cyclohexanecarboxamide.

Molecular Properties

• Compound Name: N-[5-[3-[5-methyl-4-[(1E)-1-(4-methylimidazol-1-yl)buta-1,3-dienyl]-1H-pyrrol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]cyclohexanecarboxamide
• PubChem CID: 137034332
• Molecular Formula: C31H32N8O
• Molecular Weight: 532.65 g/mol
• Exact Mass: 532.27
• IUPAC Name: N-[5-[3-[5-methyl-4-[(1E)-1-(4-methylimidazol-1-yl)buta-1,3-dienyl]-1H-pyrrol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]cyclohexanecarboxamide
• SMILES: C=C/C=C(\c1cc(-c2[nH]nc3ncc(-c4cncc(NC(=O)C5CCCCC5)c4)cc23)[nH]c1C)n1cnc(C)c1
• InChI: InChI=1S/C31H32N8O/c1-4-8-28(39-17-19(2)34-18-39)25-13-27(35-20(25)3)29-26-12-23(15-33-30(26)38-37-29)22-11-24(16-32-14-22)36-31(40)21-9-6-5-7-10-21/h4,8,11-18,21,35H,1,5-7,9-10H2,2-3H3,(H,36,40)(H,33,37,38)/b28-8+
• InChIKey: OHVBBVWRTAKVRZ-YLKCYHHESA-N
• XLogP: 6.42
• TPSA: 117.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.65
LogP ≤ 5	6.42
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[5-[3-[5-methyl-4-[(1E)-1-(4-methylimidazol-1-yl)buta-1,3-dienyl]-1H-pyrrol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]cyclohexanecarboxamide?

The IUPAC name of N-[5-[3-[5-methyl-4-[(1E)-1-(4-methylimidazol-1-yl)buta-1,3-dienyl]-1H-pyrrol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]cyclohexanecarboxamide (CID 137034332) is N-[5-[3-[5-methyl-4-[(1E)-1-(4-methylimidazol-1-yl)buta-1,3-dienyl]-1H-pyrrol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]cyclohexanecarboxamide.

What is the SMILES notation for N-[5-[3-[5-methyl-4-[(1E)-1-(4-methylimidazol-1-yl)buta-1,3-dienyl]-1H-pyrrol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]cyclohexanecarboxamide?

The canonical SMILES for N-[5-[3-[5-methyl-4-[(1E)-1-(4-methylimidazol-1-yl)buta-1,3-dienyl]-1H-pyrrol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]cyclohexanecarboxamide is C=C/C=C(\c1cc(-c2[nH]nc3ncc(-c4cncc(NC(=O)C5CCCCC5)c4)cc23)[nH]c1C)n1cnc(C)c1.

What is the InChIKey of N-[5-[3-[5-methyl-4-[(1E)-1-(4-methylimidazol-1-yl)buta-1,3-dienyl]-1H-pyrrol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]cyclohexanecarboxamide?

The InChIKey is OHVBBVWRTAKVRZ-YLKCYHHESA-N. The full InChI is InChI=1S/C31H32N8O/c1-4-8-28(39-17-19(2)34-18-39)25-13-27(35-20(25)3)29-26-12-23(15-33-30(26)38-37-29)22-11-24(16-32-14-22)36-31(40)21-9-6-5-7-10-21/h4,8,11-18,21,35H,1,5-7,9-10H2,2-3H3,(H,36,40)(H,33,37,38)/b28-8+.

What are the key properties of N-[5-[3-[5-methyl-4-[(1E)-1-(4-methylimidazol-1-yl)buta-1,3-dienyl]-1H-pyrrol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]cyclohexanecarboxamide?

N-[5-[3-[5-methyl-4-[(1E)-1-(4-methylimidazol-1-yl)buta-1,3-dienyl]-1H-pyrrol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]cyclohexanecarboxamide has a molecular weight of 532.65 g/mol, XLogP of 6.42, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[3-[5-methyl-4-[(1E)-1-(4-methylimidazol-1-yl)buta-1,3-dienyl]-1H-pyrrol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]cyclohexanecarboxamide is sourced from PubChem (CID 137034332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).