N-[6-[2-cyclopropyl-3-(2,2-difluoroethyl)-5-(4-fluorophenyl)imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-2-fluoropyridine-4-carboxamide

C26H19F4N7O — CID 118545288

About N-[6-[2-cyclopropyl-3-(2,2-difluoroethyl)-5-(4-fluorophenyl)imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-2-fluoropyridine-4-carboxamide

N-[6-[2-cyclopropyl-3-(2,2-difluoroethyl)-5-(4-fluorophenyl)imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-2-fluoropyridine-4-carboxamide (PubChem CID 118545288) has the molecular formula C26H19F4N7O and a molecular weight of 521.48 g/mol. Its IUPAC name is N-[6-[2-cyclopropyl-3-(2,2-difluoroethyl)-5-(4-fluorophenyl)imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-2-fluoropyridine-4-carboxamide.

Molecular Properties

• Compound Name: N-[6-[2-cyclopropyl-3-(2,2-difluoroethyl)-5-(4-fluorophenyl)imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-2-fluoropyridine-4-carboxamide
• PubChem CID: 118545288
• Molecular Formula: C26H19F4N7O
• Molecular Weight: 521.48 g/mol
• Exact Mass: 521.16
• IUPAC Name: N-[6-[2-cyclopropyl-3-(2,2-difluoroethyl)-5-(4-fluorophenyl)imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-2-fluoropyridine-4-carboxamide
• SMILES: O=C(Nc1cn2nc(-c3c(-c4ccc(F)cc4)nc(C4CC4)n3CC(F)F)ccc2n1)c1ccnc(F)c1
• InChI: InChI=1S/C26H19F4N7O/c27-17-5-3-14(4-6-17)23-24(36(12-19(28)29)25(34-23)15-1-2-15)18-7-8-22-32-21(13-37(22)35-18)33-26(38)16-9-10-31-20(30)11-16/h3-11,13,15,19H,1-2,12H2,(H,33,38)
• InChIKey: MJUVBTIVBBNSHY-UHFFFAOYSA-N
• XLogP: 5.33
• TPSA: 90.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.48
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[6-[2-cyclopropyl-3-(2,2-difluoroethyl)-5-(4-fluorophenyl)imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-2-fluoropyridine-4-carboxamide?

The IUPAC name of N-[6-[2-cyclopropyl-3-(2,2-difluoroethyl)-5-(4-fluorophenyl)imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-2-fluoropyridine-4-carboxamide (CID 118545288) is N-[6-[2-cyclopropyl-3-(2,2-difluoroethyl)-5-(4-fluorophenyl)imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-2-fluoropyridine-4-carboxamide.

What is the SMILES notation for N-[6-[2-cyclopropyl-3-(2,2-difluoroethyl)-5-(4-fluorophenyl)imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-2-fluoropyridine-4-carboxamide?

The canonical SMILES for N-[6-[2-cyclopropyl-3-(2,2-difluoroethyl)-5-(4-fluorophenyl)imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-2-fluoropyridine-4-carboxamide is O=C(Nc1cn2nc(-c3c(-c4ccc(F)cc4)nc(C4CC4)n3CC(F)F)ccc2n1)c1ccnc(F)c1.

What is the InChIKey of N-[6-[2-cyclopropyl-3-(2,2-difluoroethyl)-5-(4-fluorophenyl)imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-2-fluoropyridine-4-carboxamide?

The InChIKey is MJUVBTIVBBNSHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19F4N7O/c27-17-5-3-14(4-6-17)23-24(36(12-19(28)29)25(34-23)15-1-2-15)18-7-8-22-32-21(13-37(22)35-18)33-26(38)16-9-10-31-20(30)11-16/h3-11,13,15,19H,1-2,12H2,(H,33,38).

What are the key properties of N-[6-[2-cyclopropyl-3-(2,2-difluoroethyl)-5-(4-fluorophenyl)imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-2-fluoropyridine-4-carboxamide?

N-[6-[2-cyclopropyl-3-(2,2-difluoroethyl)-5-(4-fluorophenyl)imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-2-fluoropyridine-4-carboxamide has a molecular weight of 521.48 g/mol, XLogP of 5.33, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-[2-cyclopropyl-3-(2,2-difluoroethyl)-5-(4-fluorophenyl)imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-2-fluoropyridine-4-carboxamide is sourced from PubChem (CID 118545288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).