2-fluoro-N-[6-[3-[1-(4-fluorobenzoyl)piperidin-4-yl]-5-(4-fluorophenyl)imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide

C33H25F3N8O2 — CID 118538641

About 2-fluoro-N-[6-[3-[1-(4-fluorobenzoyl)piperidin-4-yl]-5-(4-fluorophenyl)imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide

2-fluoro-N-[6-[3-[1-(4-fluorobenzoyl)piperidin-4-yl]-5-(4-fluorophenyl)imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide (PubChem CID 118538641) has the molecular formula C33H25F3N8O2 and a molecular weight of 622.61 g/mol. Its IUPAC name is 2-fluoro-N-[6-[3-[1-(4-fluorobenzoyl)piperidin-4-yl]-5-(4-fluorophenyl)imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide.

Molecular Properties

• Compound Name: 2-fluoro-N-[6-[3-[1-(4-fluorobenzoyl)piperidin-4-yl]-5-(4-fluorophenyl)imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide
• PubChem CID: 118538641
• Molecular Formula: C33H25F3N8O2
• Molecular Weight: 622.61 g/mol
• Exact Mass: 622.21
• IUPAC Name: 2-fluoro-N-[6-[3-[1-(4-fluorobenzoyl)piperidin-4-yl]-5-(4-fluorophenyl)imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide
• SMILES: O=C(Nc1cn2nc(-c3c(-c4ccc(F)cc4)ncn3C3CCN(C(=O)c4ccc(F)cc4)CC3)ccc2n1)c1ccnc(F)c1
• InChI: InChI=1S/C33H25F3N8O2/c34-23-5-1-20(2-6-23)30-31(43(19-38-30)25-12-15-42(16-13-25)33(46)21-3-7-24(35)8-4-21)26-9-10-29-39-28(18-44(29)41-26)40-32(45)22-11-14-37-27(36)17-22/h1-11,14,17-19,25H,12-13,15-16H2,(H,40,45)
• InChIKey: RPDKDBPHTSLQFC-UHFFFAOYSA-N
• XLogP: 5.80
• TPSA: 110.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.61
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[6-[3-[1-(4-fluorobenzoyl)piperidin-4-yl]-5-(4-fluorophenyl)imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide?

The IUPAC name of 2-fluoro-N-[6-[3-[1-(4-fluorobenzoyl)piperidin-4-yl]-5-(4-fluorophenyl)imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide (CID 118538641) is 2-fluoro-N-[6-[3-[1-(4-fluorobenzoyl)piperidin-4-yl]-5-(4-fluorophenyl)imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide.

What is the SMILES notation for 2-fluoro-N-[6-[3-[1-(4-fluorobenzoyl)piperidin-4-yl]-5-(4-fluorophenyl)imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide?

The canonical SMILES for 2-fluoro-N-[6-[3-[1-(4-fluorobenzoyl)piperidin-4-yl]-5-(4-fluorophenyl)imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide is O=C(Nc1cn2nc(-c3c(-c4ccc(F)cc4)ncn3C3CCN(C(=O)c4ccc(F)cc4)CC3)ccc2n1)c1ccnc(F)c1.

What is the InChIKey of 2-fluoro-N-[6-[3-[1-(4-fluorobenzoyl)piperidin-4-yl]-5-(4-fluorophenyl)imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide?

The InChIKey is RPDKDBPHTSLQFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H25F3N8O2/c34-23-5-1-20(2-6-23)30-31(43(19-38-30)25-12-15-42(16-13-25)33(46)21-3-7-24(35)8-4-21)26-9-10-29-39-28(18-44(29)41-26)40-32(45)22-11-14-37-27(36)17-22/h1-11,14,17-19,25H,12-13,15-16H2,(H,40,45).

What are the key properties of 2-fluoro-N-[6-[3-[1-(4-fluorobenzoyl)piperidin-4-yl]-5-(4-fluorophenyl)imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide?

2-fluoro-N-[6-[3-[1-(4-fluorobenzoyl)piperidin-4-yl]-5-(4-fluorophenyl)imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide has a molecular weight of 622.61 g/mol, XLogP of 5.80, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-fluoro-N-[6-[3-[1-(4-fluorobenzoyl)piperidin-4-yl]-5-(4-fluorophenyl)imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide is sourced from PubChem (CID 118538641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).