(2E,4E)-N-benzyl-2-ethenyl-4-[(3E)-3-[(5E)-5-ethylidene-3-[4-(3-fluorophenyl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-pyrazol-4-ylidene]prop-1-en-2-yl]hexa-2,4-dien-1-amine

C36H34FN5 — CID 145247679

About (2E,4E)-N-benzyl-2-ethenyl-4-[(3E)-3-[(5E)-5-ethylidene-3-[4-(3-fluorophenyl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-pyrazol-4-ylidene]prop-1-en-2-yl]hexa-2,4-dien-1-amine

(2E,4E)-N-benzyl-2-ethenyl-4-[(3E)-3-[(5E)-5-ethylidene-3-[4-(3-fluorophenyl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-pyrazol-4-ylidene]prop-1-en-2-yl]hexa-2,4-dien-1-amine (PubChem CID 145247679) has the molecular formula C36H34FN5 and a molecular weight of 555.70 g/mol. Its IUPAC name is (2E,4E)-N-benzyl-2-ethenyl-4-[(3E)-3-[(5E)-5-ethylidene-3-[4-(3-fluorophenyl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-pyrazol-4-ylidene]prop-1-en-2-yl]hexa-2,4-dien-1-amine.

Molecular Properties

• Compound Name: (2E,4E)-N-benzyl-2-ethenyl-4-[(3E)-3-[(5E)-5-ethylidene-3-[4-(3-fluorophenyl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-pyrazol-4-ylidene]prop-1-en-2-yl]hexa-2,4-dien-1-amine
• PubChem CID: 145247679
• Molecular Formula: C36H34FN5
• Molecular Weight: 555.70 g/mol
• Exact Mass: 555.28
• IUPAC Name: (2E,4E)-N-benzyl-2-ethenyl-4-[(3E)-3-[(5E)-5-ethylidene-3-[4-(3-fluorophenyl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-pyrazol-4-ylidene]prop-1-en-2-yl]hexa-2,4-dien-1-amine
• SMILES: C=C/C(=C\C(=C/C)C(=C)/C=c1/c(-c2cc3c(-c4cccc(F)c4)nccc3[nH]2)n[nH]/c1=C/C)CNCc1ccccc1
• InChI: InChI=1S/C36H34FN5/c1-5-25(22-38-23-26-12-9-8-10-13-26)19-27(6-2)24(4)18-30-32(7-3)41-42-36(30)34-21-31-33(40-34)16-17-39-35(31)28-14-11-15-29(37)20-28/h5-21,38,40-41H,1,4,22-23H2,2-3H3/b25-19+,27-6+,30-18+,32-7+
• InChIKey: YAIOZKGOHPPWLS-LWUJVALMSA-N
• XLogP: 6.74
• TPSA: 69.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.70
LogP ≤ 5	6.74
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

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-[(3E)-3-[(5E)-5-ethylidene-3-[4-(3-fluorophenyl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-pyrazol-4-ylidene]prop-1-en-2-yl]hexa-2,4-dien-1-amine?

The IUPAC name of (2E,4E)-N-benzyl-2-ethenyl-4-[(3E)-3-[(5E)-5-ethylidene-3-[4-(3-fluorophenyl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-pyrazol-4-ylidene]prop-1-en-2-yl]hexa-2,4-dien-1-amine (CID 145247679) is (2E,4E)-N-benzyl-2-ethenyl-4-[(3E)-3-[(5E)-5-ethylidene-3-[4-(3-fluorophenyl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-pyrazol-4-ylidene]prop-1-en-2-yl]hexa-2,4-dien-1-amine.

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

The canonical SMILES for (2E,4E)-N-benzyl-2-ethenyl-4-[(3E)-3-[(5E)-5-ethylidene-3-[4-(3-fluorophenyl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-pyrazol-4-ylidene]prop-1-en-2-yl]hexa-2,4-dien-1-amine is C=C/C(=C\C(=C/C)C(=C)/C=c1/c(-c2cc3c(-c4cccc(F)c4)nccc3[nH]2)n[nH]/c1=C/C)CNCc1ccccc1.

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

The InChIKey is YAIOZKGOHPPWLS-LWUJVALMSA-N. The full InChI is InChI=1S/C36H34FN5/c1-5-25(22-38-23-26-12-9-8-10-13-26)19-27(6-2)24(4)18-30-32(7-3)41-42-36(30)34-21-31-33(40-34)16-17-39-35(31)28-14-11-15-29(37)20-28/h5-21,38,40-41H,1,4,22-23H2,2-3H3/b25-19+,27-6+,30-18+,32-7+.

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

(2E,4E)-N-benzyl-2-ethenyl-4-[(3E)-3-[(5E)-5-ethylidene-3-[4-(3-fluorophenyl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-pyrazol-4-ylidene]prop-1-en-2-yl]hexa-2,4-dien-1-amine has a molecular weight of 555.70 g/mol, XLogP of 6.74, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2E,4E)-N-benzyl-2-ethenyl-4-[(3E)-3-[(5E)-5-ethylidene-3-[4-(3-fluorophenyl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-pyrazol-4-ylidene]prop-1-en-2-yl]hexa-2,4-dien-1-amine is sourced from PubChem (CID 145247679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).