(2E,4E)-2-ethenyl-4-[3-[4-(3-fluorophenyl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-N,N-dimethylhexa-2,4-dien-1-amine

C29H27FN6 — CID 145246281

About (2E,4E)-2-ethenyl-4-[3-[4-(3-fluorophenyl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-N,N-dimethylhexa-2,4-dien-1-amine

(2E,4E)-2-ethenyl-4-[3-[4-(3-fluorophenyl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-N,N-dimethylhexa-2,4-dien-1-amine (PubChem CID 145246281) has the molecular formula C29H27FN6 and a molecular weight of 478.58 g/mol. Its IUPAC name is (2E,4E)-2-ethenyl-4-[3-[4-(3-fluorophenyl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-N,N-dimethylhexa-2,4-dien-1-amine.

Molecular Properties

• Compound Name: (2E,4E)-2-ethenyl-4-[3-[4-(3-fluorophenyl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-N,N-dimethylhexa-2,4-dien-1-amine
• PubChem CID: 145246281
• Molecular Formula: C29H27FN6
• Molecular Weight: 478.58 g/mol
• Exact Mass: 478.23
• IUPAC Name: (2E,4E)-2-ethenyl-4-[3-[4-(3-fluorophenyl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-N,N-dimethylhexa-2,4-dien-1-amine
• SMILES: C=C/C(=C\C(=C/C)c1cc2c(-c3cc4c(-c5cccc(F)c5)cncc4[nH]3)n[nH]c2cn1)CN(C)C
• InChI: InChI=1S/C29H27FN6/c1-5-18(17-36(3)4)10-19(6-2)25-13-23-28(16-32-25)34-35-29(23)26-12-22-24(14-31-15-27(22)33-26)20-8-7-9-21(30)11-20/h5-16,33H,1,17H2,2-4H3,(H,34,35)/b18-10+,19-6+
• InChIKey: MSVWLOUQZNUHES-XZOHVCNOSA-N
• XLogP: 6.38
• TPSA: 73.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	478.58
LogP ≤ 5	6.38
H-Bond Donors ≤ 5	2
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 (2E,4E)-2-ethenyl-4-[3-[4-(3-fluorophenyl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-N,N-dimethylhexa-2,4-dien-1-amine?

The IUPAC name of (2E,4E)-2-ethenyl-4-[3-[4-(3-fluorophenyl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-N,N-dimethylhexa-2,4-dien-1-amine (CID 145246281) is (2E,4E)-2-ethenyl-4-[3-[4-(3-fluorophenyl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-N,N-dimethylhexa-2,4-dien-1-amine.

What is the SMILES notation for (2E,4E)-2-ethenyl-4-[3-[4-(3-fluorophenyl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-N,N-dimethylhexa-2,4-dien-1-amine?

The canonical SMILES for (2E,4E)-2-ethenyl-4-[3-[4-(3-fluorophenyl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-N,N-dimethylhexa-2,4-dien-1-amine is C=C/C(=C\C(=C/C)c1cc2c(-c3cc4c(-c5cccc(F)c5)cncc4[nH]3)n[nH]c2cn1)CN(C)C.

What is the InChIKey of (2E,4E)-2-ethenyl-4-[3-[4-(3-fluorophenyl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-N,N-dimethylhexa-2,4-dien-1-amine?

The InChIKey is MSVWLOUQZNUHES-XZOHVCNOSA-N. The full InChI is InChI=1S/C29H27FN6/c1-5-18(17-36(3)4)10-19(6-2)25-13-23-28(16-32-25)34-35-29(23)26-12-22-24(14-31-15-27(22)33-26)20-8-7-9-21(30)11-20/h5-16,33H,1,17H2,2-4H3,(H,34,35)/b18-10+,19-6+.

What are the key properties of (2E,4E)-2-ethenyl-4-[3-[4-(3-fluorophenyl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-N,N-dimethylhexa-2,4-dien-1-amine?

(2E,4E)-2-ethenyl-4-[3-[4-(3-fluorophenyl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-N,N-dimethylhexa-2,4-dien-1-amine has a molecular weight of 478.58 g/mol, XLogP of 6.38, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2E,4E)-2-ethenyl-4-[3-[4-(3-fluorophenyl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-N,N-dimethylhexa-2,4-dien-1-amine is sourced from PubChem (CID 145246281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).