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

C34H29FN6 — CID 145248546

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

(2E,4E)-N-benzyl-2-ethenyl-4-[3-[4-(4-fluorophenyl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]hexa-2,4-dien-1-amine (PubChem CID 145248546) has the molecular formula C34H29FN6 and a molecular weight of 540.65 g/mol. Its IUPAC name is (2E,4E)-N-benzyl-2-ethenyl-4-[3-[4-(4-fluorophenyl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]hexa-2,4-dien-1-amine.

Molecular Properties

• Compound Name: (2E,4E)-N-benzyl-2-ethenyl-4-[3-[4-(4-fluorophenyl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]hexa-2,4-dien-1-amine
• PubChem CID: 145248546
• Molecular Formula: C34H29FN6
• Molecular Weight: 540.65 g/mol
• Exact Mass: 540.24
• IUPAC Name: (2E,4E)-N-benzyl-2-ethenyl-4-[3-[4-(4-fluorophenyl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]hexa-2,4-dien-1-amine
• SMILES: C=C/C(=C\C(=C/C)c1cnc2n[nH]c(-c3cc4c(-c5ccc(F)cc5)nccc4[nH]3)c2c1)CNCc1ccccc1
• InChI: InChI=1S/C34H29FN6/c1-3-22(19-36-20-23-8-6-5-7-9-23)16-24(4-2)26-17-29-33(40-41-34(29)38-21-26)31-18-28-30(39-31)14-15-37-32(28)25-10-12-27(35)13-11-25/h3-18,21,36,39H,1,19-20H2,2H3,(H,38,40,41)/b22-16+,24-4+
• InChIKey: SXPPSXYREWRDEL-PFDCSBGMSA-N
• XLogP: 7.61
• TPSA: 82.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.65
LogP ≤ 5	7.61
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 (2E,4E)-N-benzyl-2-ethenyl-4-[3-[4-(4-fluorophenyl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]hexa-2,4-dien-1-amine?

The IUPAC name of (2E,4E)-N-benzyl-2-ethenyl-4-[3-[4-(4-fluorophenyl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]hexa-2,4-dien-1-amine (CID 145248546) is (2E,4E)-N-benzyl-2-ethenyl-4-[3-[4-(4-fluorophenyl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]hexa-2,4-dien-1-amine.

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

The canonical SMILES for (2E,4E)-N-benzyl-2-ethenyl-4-[3-[4-(4-fluorophenyl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]hexa-2,4-dien-1-amine is C=C/C(=C\C(=C/C)c1cnc2n[nH]c(-c3cc4c(-c5ccc(F)cc5)nccc4[nH]3)c2c1)CNCc1ccccc1.

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

The InChIKey is SXPPSXYREWRDEL-PFDCSBGMSA-N. The full InChI is InChI=1S/C34H29FN6/c1-3-22(19-36-20-23-8-6-5-7-9-23)16-24(4-2)26-17-29-33(40-41-34(29)38-21-26)31-18-28-30(39-31)14-15-37-32(28)25-10-12-27(35)13-11-25/h3-18,21,36,39H,1,19-20H2,2H3,(H,38,40,41)/b22-16+,24-4+.

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

(2E,4E)-N-benzyl-2-ethenyl-4-[3-[4-(4-fluorophenyl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]hexa-2,4-dien-1-amine has a molecular weight of 540.65 g/mol, XLogP of 7.61, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2E,4E)-N-benzyl-2-ethenyl-4-[3-[4-(4-fluorophenyl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]hexa-2,4-dien-1-amine is sourced from PubChem (CID 145248546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).