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

C33H27F2N9O3 — CID 118538824

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

N-[6-[2-cyclopropyl-5-(4-fluorophenyl)-3-[1-(1,2-oxazole-3-carbonyl)piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-2-fluoropyridine-4-carboxamide (PubChem CID 118538824) has the molecular formula C33H27F2N9O3 and a molecular weight of 635.64 g/mol. Its IUPAC name is N-[6-[2-cyclopropyl-5-(4-fluorophenyl)-3-[1-(1,2-oxazole-3-carbonyl)piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-2-fluoropyridine-4-carboxamide.

Molecular Properties

• Compound Name: N-[6-[2-cyclopropyl-5-(4-fluorophenyl)-3-[1-(1,2-oxazole-3-carbonyl)piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-2-fluoropyridine-4-carboxamide
• PubChem CID: 118538824
• Molecular Formula: C33H27F2N9O3
• Molecular Weight: 635.64 g/mol
• Exact Mass: 635.22
• IUPAC Name: N-[6-[2-cyclopropyl-5-(4-fluorophenyl)-3-[1-(1,2-oxazole-3-carbonyl)piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-2-fluoropyridine-4-carboxamide
• SMILES: O=C(Nc1cn2nc(-c3c(-c4ccc(F)cc4)nc(C4CC4)n3C3CCN(C(=O)c4ccon4)CC3)ccc2n1)c1ccnc(F)c1
• InChI: InChI=1S/C33H27F2N9O3/c34-22-5-3-19(4-6-22)29-30(24-7-8-28-37-27(18-43(28)40-24)38-32(45)21-9-13-36-26(35)17-21)44(31(39-29)20-1-2-20)23-10-14-42(15-11-23)33(46)25-12-16-47-41-25/h3-9,12-13,16-18,20,23H,1-2,10-11,14-15H2,(H,38,45)
• InChIKey: TXUNMEXDXCDMBF-UHFFFAOYSA-N
• XLogP: 5.53
• TPSA: 136.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.64
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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-5-(4-fluorophenyl)-3-[1-(1,2-oxazole-3-carbonyl)piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-2-fluoropyridine-4-carboxamide?

The IUPAC name of N-[6-[2-cyclopropyl-5-(4-fluorophenyl)-3-[1-(1,2-oxazole-3-carbonyl)piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-2-fluoropyridine-4-carboxamide (CID 118538824) is N-[6-[2-cyclopropyl-5-(4-fluorophenyl)-3-[1-(1,2-oxazole-3-carbonyl)piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-2-fluoropyridine-4-carboxamide.

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

The canonical SMILES for N-[6-[2-cyclopropyl-5-(4-fluorophenyl)-3-[1-(1,2-oxazole-3-carbonyl)piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-2-fluoropyridine-4-carboxamide is O=C(Nc1cn2nc(-c3c(-c4ccc(F)cc4)nc(C4CC4)n3C3CCN(C(=O)c4ccon4)CC3)ccc2n1)c1ccnc(F)c1.

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

The InChIKey is TXUNMEXDXCDMBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H27F2N9O3/c34-22-5-3-19(4-6-22)29-30(24-7-8-28-37-27(18-43(28)40-24)38-32(45)21-9-13-36-26(35)17-21)44(31(39-29)20-1-2-20)23-10-14-42(15-11-23)33(46)25-12-16-47-41-25/h3-9,12-13,16-18,20,23H,1-2,10-11,14-15H2,(H,38,45).

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

N-[6-[2-cyclopropyl-5-(4-fluorophenyl)-3-[1-(1,2-oxazole-3-carbonyl)piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-2-fluoropyridine-4-carboxamide has a molecular weight of 635.64 g/mol, XLogP of 5.53, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-[2-cyclopropyl-5-(4-fluorophenyl)-3-[1-(1,2-oxazole-3-carbonyl)piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-2-fluoropyridine-4-carboxamide is sourced from PubChem (CID 118538824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).