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

C31H30FN7 — CID 145034279

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

(3E,5E)-5-[4-fluoro-3-(4-pyridin-3-yl-1H-imidazo[4,5-c]pyridin-2-yl)-1H-indazol-5-yl]-N-(4-methylpent-1-en-2-yl)hepta-1,3,5-trien-3-amine (PubChem CID 145034279) has the molecular formula C31H30FN7 and a molecular weight of 519.63 g/mol. Its IUPAC name is (3E,5E)-5-[4-fluoro-3-(4-pyridin-3-yl-1H-imidazo[4,5-c]pyridin-2-yl)-1H-indazol-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-(4-pyridin-3-yl-1H-imidazo[4,5-c]pyridin-2-yl)-1H-indazol-5-yl]-N-(4-methylpent-1-en-2-yl)hepta-1,3,5-trien-3-amine
• PubChem CID: 145034279
• Molecular Formula: C31H30FN7
• Molecular Weight: 519.63 g/mol
• Exact Mass: 519.25
• IUPAC Name: (3E,5E)-5-[4-fluoro-3-(4-pyridin-3-yl-1H-imidazo[4,5-c]pyridin-2-yl)-1H-indazol-5-yl]-N-(4-methylpent-1-en-2-yl)hepta-1,3,5-trien-3-amine
• SMILES: C=C/C(=C\C(=C/C)c1ccc2[nH]nc(-c3nc4c(-c5cccnc5)nccc4[nH]3)c2c1F)NC(=C)CC(C)C
• InChI: InChI=1S/C31H30FN7/c1-6-20(16-22(7-2)35-19(5)15-18(3)4)23-10-11-24-26(27(23)32)30(39-38-24)31-36-25-12-14-34-28(29(25)37-31)21-9-8-13-33-17-21/h6-14,16-18,35H,2,5,15H2,1,3-4H3,(H,36,37)(H,38,39)/b20-6+,22-16+
• InChIKey: CPYYWIMUAAKTOP-ITAKKEPDSA-N
• XLogP: 7.32
• TPSA: 95.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.63
LogP ≤ 5	7.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

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-(4-pyridin-3-yl-1H-imidazo[4,5-c]pyridin-2-yl)-1H-indazol-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-(4-pyridin-3-yl-1H-imidazo[4,5-c]pyridin-2-yl)-1H-indazol-5-yl]-N-(4-methylpent-1-en-2-yl)hepta-1,3,5-trien-3-amine (CID 145034279) is (3E,5E)-5-[4-fluoro-3-(4-pyridin-3-yl-1H-imidazo[4,5-c]pyridin-2-yl)-1H-indazol-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-(4-pyridin-3-yl-1H-imidazo[4,5-c]pyridin-2-yl)-1H-indazol-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-(4-pyridin-3-yl-1H-imidazo[4,5-c]pyridin-2-yl)-1H-indazol-5-yl]-N-(4-methylpent-1-en-2-yl)hepta-1,3,5-trien-3-amine is C=C/C(=C\C(=C/C)c1ccc2[nH]nc(-c3nc4c(-c5cccnc5)nccc4[nH]3)c2c1F)NC(=C)CC(C)C.

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

The InChIKey is CPYYWIMUAAKTOP-ITAKKEPDSA-N. The full InChI is InChI=1S/C31H30FN7/c1-6-20(16-22(7-2)35-19(5)15-18(3)4)23-10-11-24-26(27(23)32)30(39-38-24)31-36-25-12-14-34-28(29(25)37-31)21-9-8-13-33-17-21/h6-14,16-18,35H,2,5,15H2,1,3-4H3,(H,36,37)(H,38,39)/b20-6+,22-16+.

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

(3E,5E)-5-[4-fluoro-3-(4-pyridin-3-yl-1H-imidazo[4,5-c]pyridin-2-yl)-1H-indazol-5-yl]-N-(4-methylpent-1-en-2-yl)hepta-1,3,5-trien-3-amine has a molecular weight of 519.63 g/mol, XLogP of 7.32, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3E,5E)-5-[4-fluoro-3-(4-pyridin-3-yl-1H-imidazo[4,5-c]pyridin-2-yl)-1H-indazol-5-yl]-N-(4-methylpent-1-en-2-yl)hepta-1,3,5-trien-3-amine is sourced from PubChem (CID 145034279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).