N-[(2E,4E)-4-[3-[8-(4-fluorophenyl)-1,4-dihydroimidazo[4,5-b]azepin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-6-methylhepta-2,4,6-trien-2-yl]cyclohexanecarboxamide

C34H34FN7O — CID 145253064

About N-[(2E,4E)-4-[3-[8-(4-fluorophenyl)-1,4-dihydroimidazo[4,5-b]azepin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-6-methylhepta-2,4,6-trien-2-yl]cyclohexanecarboxamide

N-[(2E,4E)-4-[3-[8-(4-fluorophenyl)-1,4-dihydroimidazo[4,5-b]azepin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-6-methylhepta-2,4,6-trien-2-yl]cyclohexanecarboxamide (PubChem CID 145253064) has the molecular formula C34H34FN7O and a molecular weight of 575.69 g/mol. Its IUPAC name is N-[(2E,4E)-4-[3-[8-(4-fluorophenyl)-1,4-dihydroimidazo[4,5-b]azepin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-6-methylhepta-2,4,6-trien-2-yl]cyclohexanecarboxamide.

Molecular Properties

• Compound Name: N-[(2E,4E)-4-[3-[8-(4-fluorophenyl)-1,4-dihydroimidazo[4,5-b]azepin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-6-methylhepta-2,4,6-trien-2-yl]cyclohexanecarboxamide
• PubChem CID: 145253064
• Molecular Formula: C34H34FN7O
• Molecular Weight: 575.69 g/mol
• Exact Mass: 575.28
• IUPAC Name: N-[(2E,4E)-4-[3-[8-(4-fluorophenyl)-1,4-dihydroimidazo[4,5-b]azepin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-6-methylhepta-2,4,6-trien-2-yl]cyclohexanecarboxamide
• SMILES: C=C(C)/C=C(\C=C(/C)NC(=O)C1CCCCC1)c1ccc2[nH]nc(-c3nc4c([nH]3)C(c3ccc(F)cc3)=CC=CN4)c2n1
• InChI: InChI=1S/C34H34FN7O/c1-20(2)18-24(19-21(3)37-34(43)23-8-5-4-6-9-23)27-15-16-28-30(38-27)31(42-41-28)33-39-29-26(10-7-17-36-32(29)40-33)22-11-13-25(35)14-12-22/h7,10-19,23,36H,1,4-6,8-9H2,2-3H3,(H,37,43)(H,39,40)(H,41,42)/b21-19+,24-18+
• InChIKey: IAVKQOHTNPAHNF-UCRZQJDWSA-N
• XLogP: 7.42
• TPSA: 111.38 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.69
LogP ≤ 5	7.42
H-Bond Donors ≤ 5	4
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 N-[(2E,4E)-4-[3-[8-(4-fluorophenyl)-1,4-dihydroimidazo[4,5-b]azepin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-6-methylhepta-2,4,6-trien-2-yl]cyclohexanecarboxamide?

The IUPAC name of N-[(2E,4E)-4-[3-[8-(4-fluorophenyl)-1,4-dihydroimidazo[4,5-b]azepin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-6-methylhepta-2,4,6-trien-2-yl]cyclohexanecarboxamide (CID 145253064) is N-[(2E,4E)-4-[3-[8-(4-fluorophenyl)-1,4-dihydroimidazo[4,5-b]azepin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-6-methylhepta-2,4,6-trien-2-yl]cyclohexanecarboxamide.

What is the SMILES notation for N-[(2E,4E)-4-[3-[8-(4-fluorophenyl)-1,4-dihydroimidazo[4,5-b]azepin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-6-methylhepta-2,4,6-trien-2-yl]cyclohexanecarboxamide?

The canonical SMILES for N-[(2E,4E)-4-[3-[8-(4-fluorophenyl)-1,4-dihydroimidazo[4,5-b]azepin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-6-methylhepta-2,4,6-trien-2-yl]cyclohexanecarboxamide is C=C(C)/C=C(\C=C(/C)NC(=O)C1CCCCC1)c1ccc2[nH]nc(-c3nc4c([nH]3)C(c3ccc(F)cc3)=CC=CN4)c2n1.

What is the InChIKey of N-[(2E,4E)-4-[3-[8-(4-fluorophenyl)-1,4-dihydroimidazo[4,5-b]azepin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-6-methylhepta-2,4,6-trien-2-yl]cyclohexanecarboxamide?

The InChIKey is IAVKQOHTNPAHNF-UCRZQJDWSA-N. The full InChI is InChI=1S/C34H34FN7O/c1-20(2)18-24(19-21(3)37-34(43)23-8-5-4-6-9-23)27-15-16-28-30(38-27)31(42-41-28)33-39-29-26(10-7-17-36-32(29)40-33)22-11-13-25(35)14-12-22/h7,10-19,23,36H,1,4-6,8-9H2,2-3H3,(H,37,43)(H,39,40)(H,41,42)/b21-19+,24-18+.

What are the key properties of N-[(2E,4E)-4-[3-[8-(4-fluorophenyl)-1,4-dihydroimidazo[4,5-b]azepin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-6-methylhepta-2,4,6-trien-2-yl]cyclohexanecarboxamide?

N-[(2E,4E)-4-[3-[8-(4-fluorophenyl)-1,4-dihydroimidazo[4,5-b]azepin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-6-methylhepta-2,4,6-trien-2-yl]cyclohexanecarboxamide has a molecular weight of 575.69 g/mol, XLogP of 7.42, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2E,4E)-4-[3-[8-(4-fluorophenyl)-1,4-dihydroimidazo[4,5-b]azepin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-6-methylhepta-2,4,6-trien-2-yl]cyclohexanecarboxamide is sourced from PubChem (CID 145253064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).