(3E,5E)-5-[4-fluoro-3-(7-pyridin-3-yl-3H-imidazo[4,5-c]pyridin-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-N-(4-methylpent-1-en-2-yl)hepta-1,3,5-trien-3-amine

C30H29FN8 — CID 145037833

About (3E,5E)-5-[4-fluoro-3-(7-pyridin-3-yl-3H-imidazo[4,5-c]pyridin-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-N-(4-methylpent-1-en-2-yl)hepta-1,3,5-trien-3-amine

(3E,5E)-5-[4-fluoro-3-(7-pyridin-3-yl-3H-imidazo[4,5-c]pyridin-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-N-(4-methylpent-1-en-2-yl)hepta-1,3,5-trien-3-amine (PubChem CID 145037833) has the molecular formula C30H29FN8 and a molecular weight of 520.62 g/mol. Its IUPAC name is (3E,5E)-5-[4-fluoro-3-(7-pyridin-3-yl-3H-imidazo[4,5-c]pyridin-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-N-(4-methylpent-1-en-2-yl)hepta-1,3,5-trien-3-amine.

Molecular Properties

• Compound Name: (3E,5E)-5-[4-fluoro-3-(7-pyridin-3-yl-3H-imidazo[4,5-c]pyridin-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-N-(4-methylpent-1-en-2-yl)hepta-1,3,5-trien-3-amine
• PubChem CID: 145037833
• Molecular Formula: C30H29FN8
• Molecular Weight: 520.62 g/mol
• Exact Mass: 520.25
• IUPAC Name: (3E,5E)-5-[4-fluoro-3-(7-pyridin-3-yl-3H-imidazo[4,5-c]pyridin-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-N-(4-methylpent-1-en-2-yl)hepta-1,3,5-trien-3-amine
• SMILES: C=C/C(=C\C(=C/C)c1ncc2[nH]nc(-c3nc4c(-c5cccnc5)cncc4[nH]3)c2c1F)NC(=C)CC(C)C
• InChI: InChI=1S/C30H29FN8/c1-6-19(12-21(7-2)35-18(5)11-17(3)4)27-26(31)25-23(16-34-27)38-39-29(25)30-36-24-15-33-14-22(28(24)37-30)20-9-8-10-32-13-20/h6-10,12-17,35H,2,5,11H2,1,3-4H3,(H,36,37)(H,38,39)/b19-6+,21-12+
• InChIKey: RIIYNYNNBPTROO-RFOGYEKNSA-N
• XLogP: 6.72
• TPSA: 108.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.62
LogP ≤ 5	6.72
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 (3E,5E)-5-[4-fluoro-3-(7-pyridin-3-yl-3H-imidazo[4,5-c]pyridin-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-N-(4-methylpent-1-en-2-yl)hepta-1,3,5-trien-3-amine?

The IUPAC name of (3E,5E)-5-[4-fluoro-3-(7-pyridin-3-yl-3H-imidazo[4,5-c]pyridin-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-N-(4-methylpent-1-en-2-yl)hepta-1,3,5-trien-3-amine (CID 145037833) is (3E,5E)-5-[4-fluoro-3-(7-pyridin-3-yl-3H-imidazo[4,5-c]pyridin-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-N-(4-methylpent-1-en-2-yl)hepta-1,3,5-trien-3-amine.

What is the SMILES notation for (3E,5E)-5-[4-fluoro-3-(7-pyridin-3-yl-3H-imidazo[4,5-c]pyridin-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-N-(4-methylpent-1-en-2-yl)hepta-1,3,5-trien-3-amine?

The canonical SMILES for (3E,5E)-5-[4-fluoro-3-(7-pyridin-3-yl-3H-imidazo[4,5-c]pyridin-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-N-(4-methylpent-1-en-2-yl)hepta-1,3,5-trien-3-amine is C=C/C(=C\C(=C/C)c1ncc2[nH]nc(-c3nc4c(-c5cccnc5)cncc4[nH]3)c2c1F)NC(=C)CC(C)C.

What is the InChIKey of (3E,5E)-5-[4-fluoro-3-(7-pyridin-3-yl-3H-imidazo[4,5-c]pyridin-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-N-(4-methylpent-1-en-2-yl)hepta-1,3,5-trien-3-amine?

The InChIKey is RIIYNYNNBPTROO-RFOGYEKNSA-N. The full InChI is InChI=1S/C30H29FN8/c1-6-19(12-21(7-2)35-18(5)11-17(3)4)27-26(31)25-23(16-34-27)38-39-29(25)30-36-24-15-33-14-22(28(24)37-30)20-9-8-10-32-13-20/h6-10,12-17,35H,2,5,11H2,1,3-4H3,(H,36,37)(H,38,39)/b19-6+,21-12+.

What are the key properties of (3E,5E)-5-[4-fluoro-3-(7-pyridin-3-yl-3H-imidazo[4,5-c]pyridin-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-N-(4-methylpent-1-en-2-yl)hepta-1,3,5-trien-3-amine?

(3E,5E)-5-[4-fluoro-3-(7-pyridin-3-yl-3H-imidazo[4,5-c]pyridin-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-N-(4-methylpent-1-en-2-yl)hepta-1,3,5-trien-3-amine has a molecular weight of 520.62 g/mol, XLogP of 6.72, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3E,5E)-5-[4-fluoro-3-(7-pyridin-3-yl-3H-imidazo[4,5-c]pyridin-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-N-(4-methylpent-1-en-2-yl)hepta-1,3,5-trien-3-amine is sourced from PubChem (CID 145037833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).