N-(1-cyclopentylethenyl)-5-[3-[4-[(1Z)-1-(3-fluoro-5-methylphenyl)buta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]pyridin-3-amine

C34H33FN6 — CID 145250856

About N-(1-cyclopentylethenyl)-5-[3-[4-[(1Z)-1-(3-fluoro-5-methylphenyl)buta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]pyridin-3-amine

N-(1-cyclopentylethenyl)-5-[3-[4-[(1Z)-1-(3-fluoro-5-methylphenyl)buta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]pyridin-3-amine (PubChem CID 145250856) has the molecular formula C34H33FN6 and a molecular weight of 544.68 g/mol. Its IUPAC name is N-(1-cyclopentylethenyl)-5-[3-[4-[(1Z)-1-(3-fluoro-5-methylphenyl)buta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]pyridin-3-amine.

Molecular Properties

• Compound Name: N-(1-cyclopentylethenyl)-5-[3-[4-[(1Z)-1-(3-fluoro-5-methylphenyl)buta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]pyridin-3-amine
• PubChem CID: 145250856
• Molecular Formula: C34H33FN6
• Molecular Weight: 544.68 g/mol
• Exact Mass: 544.28
• IUPAC Name: N-(1-cyclopentylethenyl)-5-[3-[4-[(1Z)-1-(3-fluoro-5-methylphenyl)buta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]pyridin-3-amine
• SMILES: C=C/C=C(/c1cc(C)cc(F)c1)c1cc(-c2[nH]nc3ncc(-c4cncc(NC(=C)C5CCCC5)c4)cc23)[nH]c1C
• InChI: InChI=1S/C34H33FN6/c1-5-8-29(24-11-20(2)12-27(35)13-24)30-16-32(39-22(30)4)33-31-15-26(18-37-34(31)41-40-33)25-14-28(19-36-17-25)38-21(3)23-9-6-7-10-23/h5,8,11-19,23,38-39H,1,3,6-7,9-10H2,2,4H3,(H,37,40,41)/b29-8-
• InChIKey: OCSYHJPAVWXHSV-HYYKAVFWSA-N
• XLogP: 8.50
• TPSA: 82.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.68
LogP ≤ 5	8.50
H-Bond Donors ≤ 5	3
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 N-(1-cyclopentylethenyl)-5-[3-[4-[(1Z)-1-(3-fluoro-5-methylphenyl)buta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]pyridin-3-amine?

The IUPAC name of N-(1-cyclopentylethenyl)-5-[3-[4-[(1Z)-1-(3-fluoro-5-methylphenyl)buta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]pyridin-3-amine (CID 145250856) is N-(1-cyclopentylethenyl)-5-[3-[4-[(1Z)-1-(3-fluoro-5-methylphenyl)buta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]pyridin-3-amine.

What is the SMILES notation for N-(1-cyclopentylethenyl)-5-[3-[4-[(1Z)-1-(3-fluoro-5-methylphenyl)buta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]pyridin-3-amine?

The canonical SMILES for N-(1-cyclopentylethenyl)-5-[3-[4-[(1Z)-1-(3-fluoro-5-methylphenyl)buta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]pyridin-3-amine is C=C/C=C(/c1cc(C)cc(F)c1)c1cc(-c2[nH]nc3ncc(-c4cncc(NC(=C)C5CCCC5)c4)cc23)[nH]c1C.

What is the InChIKey of N-(1-cyclopentylethenyl)-5-[3-[4-[(1Z)-1-(3-fluoro-5-methylphenyl)buta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]pyridin-3-amine?

The InChIKey is OCSYHJPAVWXHSV-HYYKAVFWSA-N. The full InChI is InChI=1S/C34H33FN6/c1-5-8-29(24-11-20(2)12-27(35)13-24)30-16-32(39-22(30)4)33-31-15-26(18-37-34(31)41-40-33)25-14-28(19-36-17-25)38-21(3)23-9-6-7-10-23/h5,8,11-19,23,38-39H,1,3,6-7,9-10H2,2,4H3,(H,37,40,41)/b29-8-.

What are the key properties of N-(1-cyclopentylethenyl)-5-[3-[4-[(1Z)-1-(3-fluoro-5-methylphenyl)buta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]pyridin-3-amine?

N-(1-cyclopentylethenyl)-5-[3-[4-[(1Z)-1-(3-fluoro-5-methylphenyl)buta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]pyridin-3-amine has a molecular weight of 544.68 g/mol, XLogP of 8.50, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1-cyclopentylethenyl)-5-[3-[4-[(1Z)-1-(3-fluoro-5-methylphenyl)buta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]pyridin-3-amine is sourced from PubChem (CID 145250856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).