(3E,5E)-5-[(3E)-3-[(5E)-5-ethylidene-3-[4-(3-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-pyrazol-4-ylidene]prop-1-en-2-yl]-N-pent-1-en-2-ylhepta-1,3,5-trien-3-amine

C33H34FN5 — CID 145246588

About (3E,5E)-5-[(3E)-3-[(5E)-5-ethylidene-3-[4-(3-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-pyrazol-4-ylidene]prop-1-en-2-yl]-N-pent-1-en-2-ylhepta-1,3,5-trien-3-amine

(3E,5E)-5-[(3E)-3-[(5E)-5-ethylidene-3-[4-(3-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-pyrazol-4-ylidene]prop-1-en-2-yl]-N-pent-1-en-2-ylhepta-1,3,5-trien-3-amine (PubChem CID 145246588) has the molecular formula C33H34FN5 and a molecular weight of 519.67 g/mol. Its IUPAC name is (3E,5E)-5-[(3E)-3-[(5E)-5-ethylidene-3-[4-(3-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-pyrazol-4-ylidene]prop-1-en-2-yl]-N-pent-1-en-2-ylhepta-1,3,5-trien-3-amine.

Molecular Properties

• Compound Name: (3E,5E)-5-[(3E)-3-[(5E)-5-ethylidene-3-[4-(3-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-pyrazol-4-ylidene]prop-1-en-2-yl]-N-pent-1-en-2-ylhepta-1,3,5-trien-3-amine
• PubChem CID: 145246588
• Molecular Formula: C33H34FN5
• Molecular Weight: 519.67 g/mol
• Exact Mass: 519.28
• IUPAC Name: (3E,5E)-5-[(3E)-3-[(5E)-5-ethylidene-3-[4-(3-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-pyrazol-4-ylidene]prop-1-en-2-yl]-N-pent-1-en-2-ylhepta-1,3,5-trien-3-amine
• SMILES: C=C/C(=C\C(=C/C)C(=C)/C=c1/c(-c2cc3c(-c4cccc(F)c4)ccnc3[nH]2)n[nH]/c1=C/C)NC(=C)CCC
• InChI: InChI=1S/C33H34FN5/c1-7-12-22(6)36-26(9-3)19-23(8-2)21(5)17-29-30(10-4)38-39-32(29)31-20-28-27(15-16-35-33(28)37-31)24-13-11-14-25(34)18-24/h8-11,13-20,36,38H,3,5-7,12H2,1-2,4H3,(H,35,37)/b23-8+,26-19+,29-17+,30-10+
• InChIKey: BDMXEKJHHYYAAZ-MREWOLJOSA-N
• XLogP: 6.82
• TPSA: 69.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.67
LogP ≤ 5	6.82
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 (3E,5E)-5-[(3E)-3-[(5E)-5-ethylidene-3-[4-(3-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-pyrazol-4-ylidene]prop-1-en-2-yl]-N-pent-1-en-2-ylhepta-1,3,5-trien-3-amine?

The IUPAC name of (3E,5E)-5-[(3E)-3-[(5E)-5-ethylidene-3-[4-(3-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-pyrazol-4-ylidene]prop-1-en-2-yl]-N-pent-1-en-2-ylhepta-1,3,5-trien-3-amine (CID 145246588) is (3E,5E)-5-[(3E)-3-[(5E)-5-ethylidene-3-[4-(3-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-pyrazol-4-ylidene]prop-1-en-2-yl]-N-pent-1-en-2-ylhepta-1,3,5-trien-3-amine.

What is the SMILES notation for (3E,5E)-5-[(3E)-3-[(5E)-5-ethylidene-3-[4-(3-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-pyrazol-4-ylidene]prop-1-en-2-yl]-N-pent-1-en-2-ylhepta-1,3,5-trien-3-amine?

The canonical SMILES for (3E,5E)-5-[(3E)-3-[(5E)-5-ethylidene-3-[4-(3-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-pyrazol-4-ylidene]prop-1-en-2-yl]-N-pent-1-en-2-ylhepta-1,3,5-trien-3-amine is C=C/C(=C\C(=C/C)C(=C)/C=c1/c(-c2cc3c(-c4cccc(F)c4)ccnc3[nH]2)n[nH]/c1=C/C)NC(=C)CCC.

What is the InChIKey of (3E,5E)-5-[(3E)-3-[(5E)-5-ethylidene-3-[4-(3-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-pyrazol-4-ylidene]prop-1-en-2-yl]-N-pent-1-en-2-ylhepta-1,3,5-trien-3-amine?

The InChIKey is BDMXEKJHHYYAAZ-MREWOLJOSA-N. The full InChI is InChI=1S/C33H34FN5/c1-7-12-22(6)36-26(9-3)19-23(8-2)21(5)17-29-30(10-4)38-39-32(29)31-20-28-27(15-16-35-33(28)37-31)24-13-11-14-25(34)18-24/h8-11,13-20,36,38H,3,5-7,12H2,1-2,4H3,(H,35,37)/b23-8+,26-19+,29-17+,30-10+.

What are the key properties of (3E,5E)-5-[(3E)-3-[(5E)-5-ethylidene-3-[4-(3-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-pyrazol-4-ylidene]prop-1-en-2-yl]-N-pent-1-en-2-ylhepta-1,3,5-trien-3-amine?

(3E,5E)-5-[(3E)-3-[(5E)-5-ethylidene-3-[4-(3-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-pyrazol-4-ylidene]prop-1-en-2-yl]-N-pent-1-en-2-ylhepta-1,3,5-trien-3-amine has a molecular weight of 519.67 g/mol, XLogP of 6.82, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3E,5E)-5-[(3E)-3-[(5E)-5-ethylidene-3-[4-(3-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-pyrazol-4-ylidene]prop-1-en-2-yl]-N-pent-1-en-2-ylhepta-1,3,5-trien-3-amine is sourced from PubChem (CID 145246588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).