N-[6-[5-[1-(2-cyanoethyl)piperidin-4-yl]-3-(4-fluorophenyl)-1-methylpyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-2-fluoropyridine-4-carboxamide

C30H27F2N9O — CID 90248398

About N-[6-[5-[1-(2-cyanoethyl)piperidin-4-yl]-3-(4-fluorophenyl)-1-methylpyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-2-fluoropyridine-4-carboxamide

N-[6-[5-[1-(2-cyanoethyl)piperidin-4-yl]-3-(4-fluorophenyl)-1-methylpyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-2-fluoropyridine-4-carboxamide (PubChem CID 90248398) has the molecular formula C30H27F2N9O and a molecular weight of 567.60 g/mol. Its IUPAC name is N-[6-[5-[1-(2-cyanoethyl)piperidin-4-yl]-3-(4-fluorophenyl)-1-methylpyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-2-fluoropyridine-4-carboxamide.

Molecular Properties

• Compound Name: N-[6-[5-[1-(2-cyanoethyl)piperidin-4-yl]-3-(4-fluorophenyl)-1-methylpyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-2-fluoropyridine-4-carboxamide
• PubChem CID: 90248398
• Molecular Formula: C30H27F2N9O
• Molecular Weight: 567.60 g/mol
• Exact Mass: 567.23
• IUPAC Name: N-[6-[5-[1-(2-cyanoethyl)piperidin-4-yl]-3-(4-fluorophenyl)-1-methylpyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-2-fluoropyridine-4-carboxamide
• SMILES: Cn1nc(-c2ccc(F)cc2)c(-c2ccc3nc(NC(=O)c4ccnc(F)c4)cn3n2)c1C1CCN(CCC#N)CC1
• InChI: InChI=1S/C30H27F2N9O/c1-39-29(20-10-15-40(16-11-20)14-2-12-33)27(28(38-39)19-3-5-22(31)6-4-19)23-7-8-26-35-25(18-41(26)37-23)36-30(42)21-9-13-34-24(32)17-21/h3-9,13,17-18,20H,2,10-11,14-16H2,1H3,(H,36,42)
• InChIKey: WOXNQHQDYDYUBQ-UHFFFAOYSA-N
• XLogP: 4.82
• TPSA: 117.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.60
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[6-[5-[1-(2-cyanoethyl)piperidin-4-yl]-3-(4-fluorophenyl)-1-methylpyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-2-fluoropyridine-4-carboxamide (CID 90248398) is N-[6-[5-[1-(2-cyanoethyl)piperidin-4-yl]-3-(4-fluorophenyl)-1-methylpyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-2-fluoropyridine-4-carboxamide.

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

The canonical SMILES for N-[6-[5-[1-(2-cyanoethyl)piperidin-4-yl]-3-(4-fluorophenyl)-1-methylpyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-2-fluoropyridine-4-carboxamide is Cn1nc(-c2ccc(F)cc2)c(-c2ccc3nc(NC(=O)c4ccnc(F)c4)cn3n2)c1C1CCN(CCC#N)CC1.

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

The InChIKey is WOXNQHQDYDYUBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27F2N9O/c1-39-29(20-10-15-40(16-11-20)14-2-12-33)27(28(38-39)19-3-5-22(31)6-4-19)23-7-8-26-35-25(18-41(26)37-23)36-30(42)21-9-13-34-24(32)17-21/h3-9,13,17-18,20H,2,10-11,14-16H2,1H3,(H,36,42).

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

N-[6-[5-[1-(2-cyanoethyl)piperidin-4-yl]-3-(4-fluorophenyl)-1-methylpyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-2-fluoropyridine-4-carboxamide has a molecular weight of 567.60 g/mol, XLogP of 4.82, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-[5-[1-(2-cyanoethyl)piperidin-4-yl]-3-(4-fluorophenyl)-1-methylpyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-2-fluoropyridine-4-carboxamide is sourced from PubChem (CID 90248398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).