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

C31H27F2N9O2 — CID 118538961

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

2-fluoro-N-[6-[5-(4-fluorophenyl)-3-[1-[(5-methyl-1,2-oxazol-3-yl)methyl]piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide (PubChem CID 118538961) has the molecular formula C31H27F2N9O2 and a molecular weight of 595.61 g/mol. Its IUPAC name is 2-fluoro-N-[6-[5-(4-fluorophenyl)-3-[1-[(5-methyl-1,2-oxazol-3-yl)methyl]piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide.

Molecular Properties

• Compound Name: 2-fluoro-N-[6-[5-(4-fluorophenyl)-3-[1-[(5-methyl-1,2-oxazol-3-yl)methyl]piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide
• PubChem CID: 118538961
• Molecular Formula: C31H27F2N9O2
• Molecular Weight: 595.61 g/mol
• Exact Mass: 595.23
• IUPAC Name: 2-fluoro-N-[6-[5-(4-fluorophenyl)-3-[1-[(5-methyl-1,2-oxazol-3-yl)methyl]piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide
• SMILES: Cc1cc(CN2CCC(n3cnc(-c4ccc(F)cc4)c3-c3ccc4nc(NC(=O)c5ccnc(F)c5)cn4n3)CC2)no1
• InChI: InChI=1S/C31H27F2N9O2/c1-19-14-23(39-44-19)16-40-12-9-24(10-13-40)41-18-35-29(20-2-4-22(32)5-3-20)30(41)25-6-7-28-36-27(17-42(28)38-25)37-31(43)21-8-11-34-26(33)15-21/h2-8,11,14-15,17-18,24H,9-10,12-13,16H2,1H3,(H,37,43)
• InChIKey: STOYCNWIXUKKEC-UHFFFAOYSA-N
• XLogP: 5.32
• TPSA: 119.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.61
LogP ≤ 5	5.32
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 2-fluoro-N-[6-[5-(4-fluorophenyl)-3-[1-[(5-methyl-1,2-oxazol-3-yl)methyl]piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide?

The IUPAC name of 2-fluoro-N-[6-[5-(4-fluorophenyl)-3-[1-[(5-methyl-1,2-oxazol-3-yl)methyl]piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide (CID 118538961) is 2-fluoro-N-[6-[5-(4-fluorophenyl)-3-[1-[(5-methyl-1,2-oxazol-3-yl)methyl]piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide.

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

The canonical SMILES for 2-fluoro-N-[6-[5-(4-fluorophenyl)-3-[1-[(5-methyl-1,2-oxazol-3-yl)methyl]piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide is Cc1cc(CN2CCC(n3cnc(-c4ccc(F)cc4)c3-c3ccc4nc(NC(=O)c5ccnc(F)c5)cn4n3)CC2)no1.

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

The InChIKey is STOYCNWIXUKKEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27F2N9O2/c1-19-14-23(39-44-19)16-40-12-9-24(10-13-40)41-18-35-29(20-2-4-22(32)5-3-20)30(41)25-6-7-28-36-27(17-42(28)38-25)37-31(43)21-8-11-34-26(33)15-21/h2-8,11,14-15,17-18,24H,9-10,12-13,16H2,1H3,(H,37,43).

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

2-fluoro-N-[6-[5-(4-fluorophenyl)-3-[1-[(5-methyl-1,2-oxazol-3-yl)methyl]piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide has a molecular weight of 595.61 g/mol, XLogP of 5.32, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-fluoro-N-[6-[5-(4-fluorophenyl)-3-[1-[(5-methyl-1,2-oxazol-3-yl)methyl]piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide is sourced from PubChem (CID 118538961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).