(3E,5E)-5-[3-[4-(3-fluorophenyl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-N-(4-methylpent-1-en-2-yl)hepta-1,3,5-trien-3-amine

C32H31FN6 — CID 145248603

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

(3E,5E)-5-[3-[4-(3-fluorophenyl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-N-(4-methylpent-1-en-2-yl)hepta-1,3,5-trien-3-amine (PubChem CID 145248603) has the molecular formula C32H31FN6 and a molecular weight of 518.64 g/mol. Its IUPAC name is (3E,5E)-5-[3-[4-(3-fluorophenyl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-N-(4-methylpent-1-en-2-yl)hepta-1,3,5-trien-3-amine.

Molecular Properties

• Compound Name: (3E,5E)-5-[3-[4-(3-fluorophenyl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-N-(4-methylpent-1-en-2-yl)hepta-1,3,5-trien-3-amine
• PubChem CID: 145248603
• Molecular Formula: C32H31FN6
• Molecular Weight: 518.64 g/mol
• Exact Mass: 518.26
• IUPAC Name: (3E,5E)-5-[3-[4-(3-fluorophenyl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]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)c1cnc2n[nH]c(-c3cc4c(-c5cccc(F)c5)nccc4[nH]3)c2c1)NC(=C)CC(C)C
• InChI: InChI=1S/C32H31FN6/c1-6-21(15-25(7-2)36-20(5)13-19(3)4)23-16-27-31(38-39-32(27)35-18-23)29-17-26-28(37-29)11-12-34-30(26)22-9-8-10-24(33)14-22/h6-12,14-19,36-37H,2,5,13H2,1,3-4H3,(H,35,38,39)/b21-6+,25-15+
• InChIKey: SEMPEXOJVSUTIA-CFVJQQMFSA-N
• XLogP: 7.93
• TPSA: 82.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.64
LogP ≤ 5	7.93
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 (3E,5E)-5-[3-[4-(3-fluorophenyl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-N-(4-methylpent-1-en-2-yl)hepta-1,3,5-trien-3-amine?

The IUPAC name of (3E,5E)-5-[3-[4-(3-fluorophenyl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-N-(4-methylpent-1-en-2-yl)hepta-1,3,5-trien-3-amine (CID 145248603) is (3E,5E)-5-[3-[4-(3-fluorophenyl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]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-[3-[4-(3-fluorophenyl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-N-(4-methylpent-1-en-2-yl)hepta-1,3,5-trien-3-amine?

The canonical SMILES for (3E,5E)-5-[3-[4-(3-fluorophenyl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]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)c1cnc2n[nH]c(-c3cc4c(-c5cccc(F)c5)nccc4[nH]3)c2c1)NC(=C)CC(C)C.

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

The InChIKey is SEMPEXOJVSUTIA-CFVJQQMFSA-N. The full InChI is InChI=1S/C32H31FN6/c1-6-21(15-25(7-2)36-20(5)13-19(3)4)23-16-27-31(38-39-32(27)35-18-23)29-17-26-28(37-29)11-12-34-30(26)22-9-8-10-24(33)14-22/h6-12,14-19,36-37H,2,5,13H2,1,3-4H3,(H,35,38,39)/b21-6+,25-15+.

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

(3E,5E)-5-[3-[4-(3-fluorophenyl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-N-(4-methylpent-1-en-2-yl)hepta-1,3,5-trien-3-amine has a molecular weight of 518.64 g/mol, XLogP of 7.93, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3E,5E)-5-[3-[4-(3-fluorophenyl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-N-(4-methylpent-1-en-2-yl)hepta-1,3,5-trien-3-amine is sourced from PubChem (CID 145248603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).