(4E,6E)-6-[3-[4-(3-fluoro-5-methylphenyl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]octa-4,6-dien-2-yn-4-amine

C28H23FN6 — CID 145254429

About (4E,6E)-6-[3-[4-(3-fluoro-5-methylphenyl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]octa-4,6-dien-2-yn-4-amine

(4E,6E)-6-[3-[4-(3-fluoro-5-methylphenyl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]octa-4,6-dien-2-yn-4-amine (PubChem CID 145254429) has the molecular formula C28H23FN6 and a molecular weight of 462.53 g/mol. Its IUPAC name is (4E,6E)-6-[3-[4-(3-fluoro-5-methylphenyl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]octa-4,6-dien-2-yn-4-amine.

Molecular Properties

• Compound Name: (4E,6E)-6-[3-[4-(3-fluoro-5-methylphenyl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]octa-4,6-dien-2-yn-4-amine
• PubChem CID: 145254429
• Molecular Formula: C28H23FN6
• Molecular Weight: 462.53 g/mol
• Exact Mass: 462.20
• IUPAC Name: (4E,6E)-6-[3-[4-(3-fluoro-5-methylphenyl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]octa-4,6-dien-2-yn-4-amine
• SMILES: CC#C/C(N)=C\C(=C/C)c1ccc2[nH]nc(-c3cc4c(-c5cc(C)cc(F)c5)cncc4[nH]3)c2n1
• InChI: InChI=1S/C28H23FN6/c1-4-6-20(30)12-17(5-2)23-7-8-24-27(33-23)28(35-34-24)25-13-21-22(14-31-15-26(21)32-25)18-9-16(3)10-19(29)11-18/h5,7-15,32H,30H2,1-3H3,(H,34,35)/b17-5+,20-12+
• InChIKey: JWUKDWDDJWNOBA-IDNVQQNQSA-N
• XLogP: 5.88
• TPSA: 96.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	462.53
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4E,6E)-6-[3-[4-(3-fluoro-5-methylphenyl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]octa-4,6-dien-2-yn-4-amine?

The IUPAC name of (4E,6E)-6-[3-[4-(3-fluoro-5-methylphenyl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]octa-4,6-dien-2-yn-4-amine (CID 145254429) is (4E,6E)-6-[3-[4-(3-fluoro-5-methylphenyl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]octa-4,6-dien-2-yn-4-amine.

What is the SMILES notation for (4E,6E)-6-[3-[4-(3-fluoro-5-methylphenyl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]octa-4,6-dien-2-yn-4-amine?

The canonical SMILES for (4E,6E)-6-[3-[4-(3-fluoro-5-methylphenyl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]octa-4,6-dien-2-yn-4-amine is CC#C/C(N)=C\C(=C/C)c1ccc2[nH]nc(-c3cc4c(-c5cc(C)cc(F)c5)cncc4[nH]3)c2n1.

What is the InChIKey of (4E,6E)-6-[3-[4-(3-fluoro-5-methylphenyl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]octa-4,6-dien-2-yn-4-amine?

The InChIKey is JWUKDWDDJWNOBA-IDNVQQNQSA-N. The full InChI is InChI=1S/C28H23FN6/c1-4-6-20(30)12-17(5-2)23-7-8-24-27(33-23)28(35-34-24)25-13-21-22(14-31-15-26(21)32-25)18-9-16(3)10-19(29)11-18/h5,7-15,32H,30H2,1-3H3,(H,34,35)/b17-5+,20-12+.

What are the key properties of (4E,6E)-6-[3-[4-(3-fluoro-5-methylphenyl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]octa-4,6-dien-2-yn-4-amine?

(4E,6E)-6-[3-[4-(3-fluoro-5-methylphenyl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]octa-4,6-dien-2-yn-4-amine has a molecular weight of 462.53 g/mol, XLogP of 5.88, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4E,6E)-6-[3-[4-(3-fluoro-5-methylphenyl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]octa-4,6-dien-2-yn-4-amine is sourced from PubChem (CID 145254429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).