(3E,5E)-N-(1-cyclohexylethenyl)-5-[3-[7-(5-fluorothiophen-2-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]hepta-1,3,5-trien-3-amine

C32H31FN6S — CID 145308345

About (3E,5E)-N-(1-cyclohexylethenyl)-5-[3-[7-(5-fluorothiophen-2-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]hepta-1,3,5-trien-3-amine

(3E,5E)-N-(1-cyclohexylethenyl)-5-[3-[7-(5-fluorothiophen-2-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]hepta-1,3,5-trien-3-amine (PubChem CID 145308345) has the molecular formula C32H31FN6S and a molecular weight of 550.71 g/mol. Its IUPAC name is (3E,5E)-N-(1-cyclohexylethenyl)-5-[3-[7-(5-fluorothiophen-2-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]hepta-1,3,5-trien-3-amine.

Molecular Properties

• Compound Name: (3E,5E)-N-(1-cyclohexylethenyl)-5-[3-[7-(5-fluorothiophen-2-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]hepta-1,3,5-trien-3-amine
• PubChem CID: 145308345
• Molecular Formula: C32H31FN6S
• Molecular Weight: 550.71 g/mol
• Exact Mass: 550.23
• IUPAC Name: (3E,5E)-N-(1-cyclohexylethenyl)-5-[3-[7-(5-fluorothiophen-2-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]hepta-1,3,5-trien-3-amine
• SMILES: C=C/C(=C\C(=C/C)c1ccc2[nH]nc(-c3nc4c(-c5ccc(F)s5)cncc4[nH]3)c2c1)NC(=C)C1CCCCC1
• InChI: InChI=1S/C32H31FN6S/c1-4-20(15-23(5-2)35-19(3)21-9-7-6-8-10-21)22-11-12-26-24(16-22)31(39-38-26)32-36-27-18-34-17-25(30(27)37-32)28-13-14-29(33)40-28/h4-5,11-18,21,35H,2-3,6-10H2,1H3,(H,36,37)(H,38,39)/b20-4+,23-15+
• InChIKey: PISFQTYQRRESQM-QZFQOMOTSA-N
• XLogP: 8.53
• TPSA: 82.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.71
LogP ≤ 5	8.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3E,5E)-N-(1-cyclohexylethenyl)-5-[3-[7-(5-fluorothiophen-2-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]hepta-1,3,5-trien-3-amine?

The IUPAC name of (3E,5E)-N-(1-cyclohexylethenyl)-5-[3-[7-(5-fluorothiophen-2-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]hepta-1,3,5-trien-3-amine (CID 145308345) is (3E,5E)-N-(1-cyclohexylethenyl)-5-[3-[7-(5-fluorothiophen-2-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]hepta-1,3,5-trien-3-amine.

What is the SMILES notation for (3E,5E)-N-(1-cyclohexylethenyl)-5-[3-[7-(5-fluorothiophen-2-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]hepta-1,3,5-trien-3-amine?

The canonical SMILES for (3E,5E)-N-(1-cyclohexylethenyl)-5-[3-[7-(5-fluorothiophen-2-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]hepta-1,3,5-trien-3-amine is C=C/C(=C\C(=C/C)c1ccc2[nH]nc(-c3nc4c(-c5ccc(F)s5)cncc4[nH]3)c2c1)NC(=C)C1CCCCC1.

What is the InChIKey of (3E,5E)-N-(1-cyclohexylethenyl)-5-[3-[7-(5-fluorothiophen-2-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]hepta-1,3,5-trien-3-amine?

The InChIKey is PISFQTYQRRESQM-QZFQOMOTSA-N. The full InChI is InChI=1S/C32H31FN6S/c1-4-20(15-23(5-2)35-19(3)21-9-7-6-8-10-21)22-11-12-26-24(16-22)31(39-38-26)32-36-27-18-34-17-25(30(27)37-32)28-13-14-29(33)40-28/h4-5,11-18,21,35H,2-3,6-10H2,1H3,(H,36,37)(H,38,39)/b20-4+,23-15+.

What are the key properties of (3E,5E)-N-(1-cyclohexylethenyl)-5-[3-[7-(5-fluorothiophen-2-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]hepta-1,3,5-trien-3-amine?

(3E,5E)-N-(1-cyclohexylethenyl)-5-[3-[7-(5-fluorothiophen-2-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]hepta-1,3,5-trien-3-amine has a molecular weight of 550.71 g/mol, XLogP of 8.53, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3E,5E)-N-(1-cyclohexylethenyl)-5-[3-[7-(5-fluorothiophen-2-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]hepta-1,3,5-trien-3-amine is sourced from PubChem (CID 145308345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).