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

C30H25F5N8O2 — CID 90241973

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

2-fluoro-N-[6-[3-(4-fluorophenyl)-1-methyl-5-[1-(3,3,3-trifluoropropanoyl)piperidin-4-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide (PubChem CID 90241973) has the molecular formula C30H25F5N8O2 and a molecular weight of 624.57 g/mol. Its IUPAC name is 2-fluoro-N-[6-[3-(4-fluorophenyl)-1-methyl-5-[1-(3,3,3-trifluoropropanoyl)piperidin-4-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide.

Molecular Properties

• Compound Name: 2-fluoro-N-[6-[3-(4-fluorophenyl)-1-methyl-5-[1-(3,3,3-trifluoropropanoyl)piperidin-4-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide
• PubChem CID: 90241973
• Molecular Formula: C30H25F5N8O2
• Molecular Weight: 624.57 g/mol
• Exact Mass: 624.20
• IUPAC Name: 2-fluoro-N-[6-[3-(4-fluorophenyl)-1-methyl-5-[1-(3,3,3-trifluoropropanoyl)piperidin-4-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide
• SMILES: Cn1nc(-c2ccc(F)cc2)c(-c2ccc3nc(NC(=O)c4ccnc(F)c4)cn3n2)c1C1CCN(C(=O)CC(F)(F)F)CC1
• InChI: InChI=1S/C30H25F5N8O2/c1-41-28(18-9-12-42(13-10-18)25(44)15-30(33,34)35)26(27(40-41)17-2-4-20(31)5-3-17)21-6-7-24-37-23(16-43(24)39-21)38-29(45)19-8-11-36-22(32)14-19/h2-8,11,14,16,18H,9-10,12-13,15H2,1H3,(H,38,45)
• InChIKey: SMWPYOJTMRYISA-UHFFFAOYSA-N
• XLogP: 5.38
• TPSA: 110.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.57
LogP ≤ 5	5.38
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-(4-fluorophenyl)-1-methyl-5-[1-(3,3,3-trifluoropropanoyl)piperidin-4-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide?

The IUPAC name of 2-fluoro-N-[6-[3-(4-fluorophenyl)-1-methyl-5-[1-(3,3,3-trifluoropropanoyl)piperidin-4-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide (CID 90241973) is 2-fluoro-N-[6-[3-(4-fluorophenyl)-1-methyl-5-[1-(3,3,3-trifluoropropanoyl)piperidin-4-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide.

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

The canonical SMILES for 2-fluoro-N-[6-[3-(4-fluorophenyl)-1-methyl-5-[1-(3,3,3-trifluoropropanoyl)piperidin-4-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide is Cn1nc(-c2ccc(F)cc2)c(-c2ccc3nc(NC(=O)c4ccnc(F)c4)cn3n2)c1C1CCN(C(=O)CC(F)(F)F)CC1.

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

The InChIKey is SMWPYOJTMRYISA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25F5N8O2/c1-41-28(18-9-12-42(13-10-18)25(44)15-30(33,34)35)26(27(40-41)17-2-4-20(31)5-3-17)21-6-7-24-37-23(16-43(24)39-21)38-29(45)19-8-11-36-22(32)14-19/h2-8,11,14,16,18H,9-10,12-13,15H2,1H3,(H,38,45).

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

2-fluoro-N-[6-[3-(4-fluorophenyl)-1-methyl-5-[1-(3,3,3-trifluoropropanoyl)piperidin-4-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide has a molecular weight of 624.57 g/mol, XLogP of 5.38, 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-(4-fluorophenyl)-1-methyl-5-[1-(3,3,3-trifluoropropanoyl)piperidin-4-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide is sourced from PubChem (CID 90241973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).