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

C35H29FN6 — CID 145250956

About (3E,5E)-5-[3-[4-(3-fluorophenyl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-N-(3-phenylprop-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]-1H-pyrazolo[4,3-b]pyridin-5-yl]-N-(3-phenylprop-1-en-2-yl)hepta-1,3,5-trien-3-amine (PubChem CID 145250956) has the molecular formula C35H29FN6 and a molecular weight of 552.66 g/mol. Its IUPAC name is (3E,5E)-5-[3-[4-(3-fluorophenyl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-N-(3-phenylprop-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]-1H-pyrazolo[4,3-b]pyridin-5-yl]-N-(3-phenylprop-1-en-2-yl)hepta-1,3,5-trien-3-amine
• PubChem CID: 145250956
• Molecular Formula: C35H29FN6
• Molecular Weight: 552.66 g/mol
• Exact Mass: 552.24
• IUPAC Name: (3E,5E)-5-[3-[4-(3-fluorophenyl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-N-(3-phenylprop-1-en-2-yl)hepta-1,3,5-trien-3-amine
• SMILES: C=C/C(=C\C(=C/C)c1ccc2[nH]nc(-c3cc4c(-c5cccc(F)c5)nccc4[nH]3)c2n1)NC(=C)Cc1ccccc1
• InChI: InChI=1S/C35H29FN6/c1-4-24(20-27(5-2)38-22(3)18-23-10-7-6-8-11-23)29-14-15-31-34(40-29)35(42-41-31)32-21-28-30(39-32)16-17-37-33(28)25-12-9-13-26(36)19-25/h4-17,19-21,38-39H,2-3,18H2,1H3,(H,41,42)/b24-4+,27-20+
• InChIKey: QDRHYLXFKXSIAA-GTAIZDFNSA-N
• XLogP: 8.13
• TPSA: 82.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.66
LogP ≤ 5	8.13
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]-1H-pyrazolo[4,3-b]pyridin-5-yl]-N-(3-phenylprop-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]-1H-pyrazolo[4,3-b]pyridin-5-yl]-N-(3-phenylprop-1-en-2-yl)hepta-1,3,5-trien-3-amine (CID 145250956) is (3E,5E)-5-[3-[4-(3-fluorophenyl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-N-(3-phenylprop-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]-1H-pyrazolo[4,3-b]pyridin-5-yl]-N-(3-phenylprop-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]-1H-pyrazolo[4,3-b]pyridin-5-yl]-N-(3-phenylprop-1-en-2-yl)hepta-1,3,5-trien-3-amine is C=C/C(=C\C(=C/C)c1ccc2[nH]nc(-c3cc4c(-c5cccc(F)c5)nccc4[nH]3)c2n1)NC(=C)Cc1ccccc1.

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

The InChIKey is QDRHYLXFKXSIAA-GTAIZDFNSA-N. The full InChI is InChI=1S/C35H29FN6/c1-4-24(20-27(5-2)38-22(3)18-23-10-7-6-8-11-23)29-14-15-31-34(40-29)35(42-41-31)32-21-28-30(39-32)16-17-37-33(28)25-12-9-13-26(36)19-25/h4-17,19-21,38-39H,2-3,18H2,1H3,(H,41,42)/b24-4+,27-20+.

What are the key properties of (3E,5E)-5-[3-[4-(3-fluorophenyl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-N-(3-phenylprop-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]-1H-pyrazolo[4,3-b]pyridin-5-yl]-N-(3-phenylprop-1-en-2-yl)hepta-1,3,5-trien-3-amine has a molecular weight of 552.66 g/mol, XLogP of 8.13, 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]-1H-pyrazolo[4,3-b]pyridin-5-yl]-N-(3-phenylprop-1-en-2-yl)hepta-1,3,5-trien-3-amine is sourced from PubChem (CID 145250956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).