N-[(2E,4E,6E)-6-[3-[7-(4-fluorophenyl)-3H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]octa-2,4,6-trien-4-yl]cyclopropanecarboxamide

C31H27FN6O — CID 145308596

About N-[(2E,4E,6E)-6-[3-[7-(4-fluorophenyl)-3H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]octa-2,4,6-trien-4-yl]cyclopropanecarboxamide

N-[(2E,4E,6E)-6-[3-[7-(4-fluorophenyl)-3H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]octa-2,4,6-trien-4-yl]cyclopropanecarboxamide (PubChem CID 145308596) has the molecular formula C31H27FN6O and a molecular weight of 518.60 g/mol. Its IUPAC name is N-[(2E,4E,6E)-6-[3-[7-(4-fluorophenyl)-3H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]octa-2,4,6-trien-4-yl]cyclopropanecarboxamide.

Molecular Properties

• Compound Name: N-[(2E,4E,6E)-6-[3-[7-(4-fluorophenyl)-3H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]octa-2,4,6-trien-4-yl]cyclopropanecarboxamide
• PubChem CID: 145308596
• Molecular Formula: C31H27FN6O
• Molecular Weight: 518.60 g/mol
• Exact Mass: 518.22
• IUPAC Name: N-[(2E,4E,6E)-6-[3-[7-(4-fluorophenyl)-3H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]octa-2,4,6-trien-4-yl]cyclopropanecarboxamide
• SMILES: C/C=C/C(=C\C(=C/C)c1ccc2[nH]nc(-c3nc4c(-c5ccc(F)cc5)cncc4[nH]3)c2c1)NC(=O)C1CC1
• InChI: InChI=1S/C31H27FN6O/c1-3-5-23(34-31(39)20-6-7-20)14-18(4-2)21-10-13-26-24(15-21)29(38-37-26)30-35-27-17-33-16-25(28(27)36-30)19-8-11-22(32)12-9-19/h3-5,8-17,20H,6-7H2,1-2H3,(H,34,39)(H,35,36)(H,37,38)/b5-3+,18-4+,23-14+
• InChIKey: QKIUVZMACZRYBQ-XSMPSXHHSA-N
• XLogP: 6.70
• TPSA: 99.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.60
LogP ≤ 5	6.70
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 N-[(2E,4E,6E)-6-[3-[7-(4-fluorophenyl)-3H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]octa-2,4,6-trien-4-yl]cyclopropanecarboxamide?

The IUPAC name of N-[(2E,4E,6E)-6-[3-[7-(4-fluorophenyl)-3H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]octa-2,4,6-trien-4-yl]cyclopropanecarboxamide (CID 145308596) is N-[(2E,4E,6E)-6-[3-[7-(4-fluorophenyl)-3H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]octa-2,4,6-trien-4-yl]cyclopropanecarboxamide.

What is the SMILES notation for N-[(2E,4E,6E)-6-[3-[7-(4-fluorophenyl)-3H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]octa-2,4,6-trien-4-yl]cyclopropanecarboxamide?

The canonical SMILES for N-[(2E,4E,6E)-6-[3-[7-(4-fluorophenyl)-3H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]octa-2,4,6-trien-4-yl]cyclopropanecarboxamide is C/C=C/C(=C\C(=C/C)c1ccc2[nH]nc(-c3nc4c(-c5ccc(F)cc5)cncc4[nH]3)c2c1)NC(=O)C1CC1.

What is the InChIKey of N-[(2E,4E,6E)-6-[3-[7-(4-fluorophenyl)-3H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]octa-2,4,6-trien-4-yl]cyclopropanecarboxamide?

The InChIKey is QKIUVZMACZRYBQ-XSMPSXHHSA-N. The full InChI is InChI=1S/C31H27FN6O/c1-3-5-23(34-31(39)20-6-7-20)14-18(4-2)21-10-13-26-24(15-21)29(38-37-26)30-35-27-17-33-16-25(28(27)36-30)19-8-11-22(32)12-9-19/h3-5,8-17,20H,6-7H2,1-2H3,(H,34,39)(H,35,36)(H,37,38)/b5-3+,18-4+,23-14+.

What are the key properties of N-[(2E,4E,6E)-6-[3-[7-(4-fluorophenyl)-3H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]octa-2,4,6-trien-4-yl]cyclopropanecarboxamide?

N-[(2E,4E,6E)-6-[3-[7-(4-fluorophenyl)-3H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]octa-2,4,6-trien-4-yl]cyclopropanecarboxamide has a molecular weight of 518.60 g/mol, XLogP of 6.70, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2E,4E,6E)-6-[3-[7-(4-fluorophenyl)-3H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]octa-2,4,6-trien-4-yl]cyclopropanecarboxamide is sourced from PubChem (CID 145308596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).