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

C28H25FN6 — CID 145248294

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

(2E)-2-ethenyl-4-[3-[4-(4-fluorophenyl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-N,N-dimethylpenta-2,4-dien-1-amine (PubChem CID 145248294) has the molecular formula C28H25FN6 and a molecular weight of 464.55 g/mol. Its IUPAC name is (2E)-2-ethenyl-4-[3-[4-(4-fluorophenyl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-N,N-dimethylpenta-2,4-dien-1-amine.

Molecular Properties

• Compound Name: (2E)-2-ethenyl-4-[3-[4-(4-fluorophenyl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-N,N-dimethylpenta-2,4-dien-1-amine
• PubChem CID: 145248294
• Molecular Formula: C28H25FN6
• Molecular Weight: 464.55 g/mol
• Exact Mass: 464.21
• IUPAC Name: (2E)-2-ethenyl-4-[3-[4-(4-fluorophenyl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-N,N-dimethylpenta-2,4-dien-1-amine
• SMILES: C=C/C(=C\C(=C)c1cnc2n[nH]c(-c3cc4c(-c5ccc(F)cc5)nccc4[nH]3)c2c1)CN(C)C
• InChI: InChI=1S/C28H25FN6/c1-5-18(16-35(3)4)12-17(2)20-13-23-27(33-34-28(23)31-15-20)25-14-22-24(32-25)10-11-30-26(22)19-6-8-21(29)9-7-19/h5-15,32H,1-2,16H2,3-4H3,(H,31,33,34)/b18-12+
• InChIKey: HSCSTAMSVAOABY-LDADJPATSA-N
• XLogP: 5.99
• TPSA: 73.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	464.55
LogP ≤ 5	5.99
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)-2-ethenyl-4-[3-[4-(4-fluorophenyl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-N,N-dimethylpenta-2,4-dien-1-amine?

The IUPAC name of (2E)-2-ethenyl-4-[3-[4-(4-fluorophenyl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-N,N-dimethylpenta-2,4-dien-1-amine (CID 145248294) is (2E)-2-ethenyl-4-[3-[4-(4-fluorophenyl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-N,N-dimethylpenta-2,4-dien-1-amine.

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

The canonical SMILES for (2E)-2-ethenyl-4-[3-[4-(4-fluorophenyl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-N,N-dimethylpenta-2,4-dien-1-amine is C=C/C(=C\C(=C)c1cnc2n[nH]c(-c3cc4c(-c5ccc(F)cc5)nccc4[nH]3)c2c1)CN(C)C.

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

The InChIKey is HSCSTAMSVAOABY-LDADJPATSA-N. The full InChI is InChI=1S/C28H25FN6/c1-5-18(16-35(3)4)12-17(2)20-13-23-27(33-34-28(23)31-15-20)25-14-22-24(32-25)10-11-30-26(22)19-6-8-21(29)9-7-19/h5-15,32H,1-2,16H2,3-4H3,(H,31,33,34)/b18-12+.

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

(2E)-2-ethenyl-4-[3-[4-(4-fluorophenyl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-N,N-dimethylpenta-2,4-dien-1-amine has a molecular weight of 464.55 g/mol, XLogP of 5.99, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-2-ethenyl-4-[3-[4-(4-fluorophenyl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-N,N-dimethylpenta-2,4-dien-1-amine is sourced from PubChem (CID 145248294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).