(3E,5E)-5-[3-[4-[3-fluoro-5-(3-pyrrolidin-1-ylpropyl)phenyl]-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-N-propan-2-ylhepta-1,3,5-trien-3-amine

C36H40FN7 — CID 145247839

About (3E,5E)-5-[3-[4-[3-fluoro-5-(3-pyrrolidin-1-ylpropyl)phenyl]-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-N-propan-2-ylhepta-1,3,5-trien-3-amine

(3E,5E)-5-[3-[4-[3-fluoro-5-(3-pyrrolidin-1-ylpropyl)phenyl]-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-N-propan-2-ylhepta-1,3,5-trien-3-amine (PubChem CID 145247839) has the molecular formula C36H40FN7 and a molecular weight of 589.76 g/mol. Its IUPAC name is (3E,5E)-5-[3-[4-[3-fluoro-5-(3-pyrrolidin-1-ylpropyl)phenyl]-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-N-propan-2-ylhepta-1,3,5-trien-3-amine.

Molecular Properties

• Compound Name: (3E,5E)-5-[3-[4-[3-fluoro-5-(3-pyrrolidin-1-ylpropyl)phenyl]-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-N-propan-2-ylhepta-1,3,5-trien-3-amine
• PubChem CID: 145247839
• Molecular Formula: C36H40FN7
• Molecular Weight: 589.76 g/mol
• Exact Mass: 589.33
• IUPAC Name: (3E,5E)-5-[3-[4-[3-fluoro-5-(3-pyrrolidin-1-ylpropyl)phenyl]-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-N-propan-2-ylhepta-1,3,5-trien-3-amine
• SMILES: C=C/C(=C\C(=C/C)c1cc2c(-c3cc4c(-c5cc(F)cc(CCCN6CCCC6)c5)nccc4[nH]3)n[nH]c2cn1)NC(C)C
• InChI: InChI=1S/C36H40FN7/c1-5-25(19-28(6-2)40-23(3)4)32-20-30-34(22-39-32)42-43-36(30)33-21-29-31(41-33)11-12-38-35(29)26-16-24(17-27(37)18-26)10-9-15-44-13-7-8-14-44/h5-6,11-12,16-23,40-41H,2,7-10,13-15H2,1,3-4H3,(H,42,43)/b25-5+,28-19+
• InChIKey: AXBVBPPBTVSLJR-AINNWGFXSA-N
• XLogP: 7.81
• TPSA: 85.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.76
LogP ≤ 5	7.81
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-[3-[4-[3-fluoro-5-(3-pyrrolidin-1-ylpropyl)phenyl]-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-N-propan-2-ylhepta-1,3,5-trien-3-amine?

The IUPAC name of (3E,5E)-5-[3-[4-[3-fluoro-5-(3-pyrrolidin-1-ylpropyl)phenyl]-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-N-propan-2-ylhepta-1,3,5-trien-3-amine (CID 145247839) is (3E,5E)-5-[3-[4-[3-fluoro-5-(3-pyrrolidin-1-ylpropyl)phenyl]-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-N-propan-2-ylhepta-1,3,5-trien-3-amine.

What is the SMILES notation for (3E,5E)-5-[3-[4-[3-fluoro-5-(3-pyrrolidin-1-ylpropyl)phenyl]-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-N-propan-2-ylhepta-1,3,5-trien-3-amine?

The canonical SMILES for (3E,5E)-5-[3-[4-[3-fluoro-5-(3-pyrrolidin-1-ylpropyl)phenyl]-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-N-propan-2-ylhepta-1,3,5-trien-3-amine is C=C/C(=C\C(=C/C)c1cc2c(-c3cc4c(-c5cc(F)cc(CCCN6CCCC6)c5)nccc4[nH]3)n[nH]c2cn1)NC(C)C.

What is the InChIKey of (3E,5E)-5-[3-[4-[3-fluoro-5-(3-pyrrolidin-1-ylpropyl)phenyl]-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-N-propan-2-ylhepta-1,3,5-trien-3-amine?

The InChIKey is AXBVBPPBTVSLJR-AINNWGFXSA-N. The full InChI is InChI=1S/C36H40FN7/c1-5-25(19-28(6-2)40-23(3)4)32-20-30-34(22-39-32)42-43-36(30)33-21-29-31(41-33)11-12-38-35(29)26-16-24(17-27(37)18-26)10-9-15-44-13-7-8-14-44/h5-6,11-12,16-23,40-41H,2,7-10,13-15H2,1,3-4H3,(H,42,43)/b25-5+,28-19+.

What are the key properties of (3E,5E)-5-[3-[4-[3-fluoro-5-(3-pyrrolidin-1-ylpropyl)phenyl]-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-N-propan-2-ylhepta-1,3,5-trien-3-amine?

(3E,5E)-5-[3-[4-[3-fluoro-5-(3-pyrrolidin-1-ylpropyl)phenyl]-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-N-propan-2-ylhepta-1,3,5-trien-3-amine has a molecular weight of 589.76 g/mol, XLogP of 7.81, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3E,5E)-5-[3-[4-[3-fluoro-5-(3-pyrrolidin-1-ylpropyl)phenyl]-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-N-propan-2-ylhepta-1,3,5-trien-3-amine is sourced from PubChem (CID 145247839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).