(3E,5E)-N-(1-cyclopropylethenyl)-5-[(3E)-3-[(5E)-5-ethylidene-3-[4-(4-fluorophenyl)-1H-imidazo[4,5-c]pyridin-2-yl]-1H-pyrazol-4-ylidene]prop-1-en-2-yl]hepta-1,3,5-trien-3-amine

C32H31FN6 — CID 145033593

About (3E,5E)-N-(1-cyclopropylethenyl)-5-[(3E)-3-[(5E)-5-ethylidene-3-[4-(4-fluorophenyl)-1H-imidazo[4,5-c]pyridin-2-yl]-1H-pyrazol-4-ylidene]prop-1-en-2-yl]hepta-1,3,5-trien-3-amine

(3E,5E)-N-(1-cyclopropylethenyl)-5-[(3E)-3-[(5E)-5-ethylidene-3-[4-(4-fluorophenyl)-1H-imidazo[4,5-c]pyridin-2-yl]-1H-pyrazol-4-ylidene]prop-1-en-2-yl]hepta-1,3,5-trien-3-amine (PubChem CID 145033593) has the molecular formula C32H31FN6 and a molecular weight of 518.64 g/mol. Its IUPAC name is (3E,5E)-N-(1-cyclopropylethenyl)-5-[(3E)-3-[(5E)-5-ethylidene-3-[4-(4-fluorophenyl)-1H-imidazo[4,5-c]pyridin-2-yl]-1H-pyrazol-4-ylidene]prop-1-en-2-yl]hepta-1,3,5-trien-3-amine.

Molecular Properties

• Compound Name: (3E,5E)-N-(1-cyclopropylethenyl)-5-[(3E)-3-[(5E)-5-ethylidene-3-[4-(4-fluorophenyl)-1H-imidazo[4,5-c]pyridin-2-yl]-1H-pyrazol-4-ylidene]prop-1-en-2-yl]hepta-1,3,5-trien-3-amine
• PubChem CID: 145033593
• Molecular Formula: C32H31FN6
• Molecular Weight: 518.64 g/mol
• Exact Mass: 518.26
• IUPAC Name: (3E,5E)-N-(1-cyclopropylethenyl)-5-[(3E)-3-[(5E)-5-ethylidene-3-[4-(4-fluorophenyl)-1H-imidazo[4,5-c]pyridin-2-yl]-1H-pyrazol-4-ylidene]prop-1-en-2-yl]hepta-1,3,5-trien-3-amine
• SMILES: C=C/C(=C/C(=C\C)C(=C)/C=c1/c(-c2nc3c(-c4ccc(F)cc4)nccc3[nH]2)n[nH]/c1=C/C)NC(=C)C1CC1
• InChI: InChI=1S/C32H31FN6/c1-6-21(18-25(7-2)35-20(5)22-9-10-22)19(4)17-26-27(8-3)38-39-30(26)32-36-28-15-16-34-29(31(28)37-32)23-11-13-24(33)14-12-23/h6-8,11-18,22,35,38H,2,4-5,9-10H2,1,3H3,(H,36,37)/b21-6+,25-18+,26-17+,27-8+
• InChIKey: URKGFWOQKQLJEY-ZOVFWNKFSA-N
• XLogP: 5.82
• TPSA: 82.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.64
LogP ≤ 5	5.82
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)-N-(1-cyclopropylethenyl)-5-[(3E)-3-[(5E)-5-ethylidene-3-[4-(4-fluorophenyl)-1H-imidazo[4,5-c]pyridin-2-yl]-1H-pyrazol-4-ylidene]prop-1-en-2-yl]hepta-1,3,5-trien-3-amine?

The IUPAC name of (3E,5E)-N-(1-cyclopropylethenyl)-5-[(3E)-3-[(5E)-5-ethylidene-3-[4-(4-fluorophenyl)-1H-imidazo[4,5-c]pyridin-2-yl]-1H-pyrazol-4-ylidene]prop-1-en-2-yl]hepta-1,3,5-trien-3-amine (CID 145033593) is (3E,5E)-N-(1-cyclopropylethenyl)-5-[(3E)-3-[(5E)-5-ethylidene-3-[4-(4-fluorophenyl)-1H-imidazo[4,5-c]pyridin-2-yl]-1H-pyrazol-4-ylidene]prop-1-en-2-yl]hepta-1,3,5-trien-3-amine.

What is the SMILES notation for (3E,5E)-N-(1-cyclopropylethenyl)-5-[(3E)-3-[(5E)-5-ethylidene-3-[4-(4-fluorophenyl)-1H-imidazo[4,5-c]pyridin-2-yl]-1H-pyrazol-4-ylidene]prop-1-en-2-yl]hepta-1,3,5-trien-3-amine?

The canonical SMILES for (3E,5E)-N-(1-cyclopropylethenyl)-5-[(3E)-3-[(5E)-5-ethylidene-3-[4-(4-fluorophenyl)-1H-imidazo[4,5-c]pyridin-2-yl]-1H-pyrazol-4-ylidene]prop-1-en-2-yl]hepta-1,3,5-trien-3-amine is C=C/C(=C/C(=C\C)C(=C)/C=c1/c(-c2nc3c(-c4ccc(F)cc4)nccc3[nH]2)n[nH]/c1=C/C)NC(=C)C1CC1.

What is the InChIKey of (3E,5E)-N-(1-cyclopropylethenyl)-5-[(3E)-3-[(5E)-5-ethylidene-3-[4-(4-fluorophenyl)-1H-imidazo[4,5-c]pyridin-2-yl]-1H-pyrazol-4-ylidene]prop-1-en-2-yl]hepta-1,3,5-trien-3-amine?

The InChIKey is URKGFWOQKQLJEY-ZOVFWNKFSA-N. The full InChI is InChI=1S/C32H31FN6/c1-6-21(18-25(7-2)35-20(5)22-9-10-22)19(4)17-26-27(8-3)38-39-30(26)32-36-28-15-16-34-29(31(28)37-32)23-11-13-24(33)14-12-23/h6-8,11-18,22,35,38H,2,4-5,9-10H2,1,3H3,(H,36,37)/b21-6+,25-18+,26-17+,27-8+.

What are the key properties of (3E,5E)-N-(1-cyclopropylethenyl)-5-[(3E)-3-[(5E)-5-ethylidene-3-[4-(4-fluorophenyl)-1H-imidazo[4,5-c]pyridin-2-yl]-1H-pyrazol-4-ylidene]prop-1-en-2-yl]hepta-1,3,5-trien-3-amine?

(3E,5E)-N-(1-cyclopropylethenyl)-5-[(3E)-3-[(5E)-5-ethylidene-3-[4-(4-fluorophenyl)-1H-imidazo[4,5-c]pyridin-2-yl]-1H-pyrazol-4-ylidene]prop-1-en-2-yl]hepta-1,3,5-trien-3-amine has a molecular weight of 518.64 g/mol, XLogP of 5.82, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3E,5E)-N-(1-cyclopropylethenyl)-5-[(3E)-3-[(5E)-5-ethylidene-3-[4-(4-fluorophenyl)-1H-imidazo[4,5-c]pyridin-2-yl]-1H-pyrazol-4-ylidene]prop-1-en-2-yl]hepta-1,3,5-trien-3-amine is sourced from PubChem (CID 145033593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).