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

C26H23F2N9O — CID 76684452

IUPAC2-fluoro-N-[6-[3-(4-fluorophenyl)-1-methyl-5-piperazin-1-ylpyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide
SMILESCn1nc(-c2ccc(F)cc2)c(-c2ccc3nc(NC(=O)c4ccnc(F)c4)cn3n2)c1N1CCNCC1
InChIInChI=1S/C26H23F2N9O/c1-35-26(36-12-10-29-11-13-36)23(24(34-35)16-2-4-18(27)5-3-16)19-6-7-22-31-21(15-37(22)33-19)32-25(38)17-8-9-30-20(28)14-17/h2-9,14-15,29H,10-13H2,1H3,(H,32,38)
InChIKeyBUKXJVVSDHOFIS-UHFFFAOYSA-N
MW515.53 g/mol
LogP3.13
Rot. Bonds5

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

2-fluoro-N-[6-[3-(4-fluorophenyl)-1-methyl-5-piperazin-1-ylpyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide (PubChem CID 76684452) has the molecular formula C26H23F2N9O and a molecular weight of 515.53 g/mol. Its IUPAC name is 2-fluoro-N-[6-[3-(4-fluorophenyl)-1-methyl-5-piperazin-1-ylpyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide.

Molecular Properties

Compound Name2-fluoro-N-[6-[3-(4-fluorophenyl)-1-methyl-5-piperazin-1-ylpyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide
PubChem CID76684452
Molecular FormulaC26H23F2N9O
Molecular Weight515.53 g/mol
Exact Mass515.20
IUPAC Name2-fluoro-N-[6-[3-(4-fluorophenyl)-1-methyl-5-piperazin-1-ylpyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide
SMILESCn1nc(-c2ccc(F)cc2)c(-c2ccc3nc(NC(=O)c4ccnc(F)c4)cn3n2)c1N1CCNCC1
InChIInChI=1S/C26H23F2N9O/c1-35-26(36-12-10-29-11-13-36)23(24(34-35)16-2-4-18(27)5-3-16)19-6-7-22-31-21(15-37(22)33-19)32-25(38)17-8-9-30-20(28)14-17/h2-9,14-15,29H,10-13H2,1H3,(H,32,38)
InChIKeyBUKXJVVSDHOFIS-UHFFFAOYSA-N
XLogP3.13
TPSA105.27 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.53
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[6-[3-(4-fluorophenyl)-1-methyl-5-piperazin-1-ylpyrazol-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-piperazin-1-ylpyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide (CID 76684452) is 2-fluoro-N-[6-[3-(4-fluorophenyl)-1-methyl-5-piperazin-1-ylpyrazol-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-piperazin-1-ylpyrazol-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-piperazin-1-ylpyrazol-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)c1N1CCNCC1.
What is the InChIKey of 2-fluoro-N-[6-[3-(4-fluorophenyl)-1-methyl-5-piperazin-1-ylpyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide?
The InChIKey is BUKXJVVSDHOFIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F2N9O/c1-35-26(36-12-10-29-11-13-36)23(24(34-35)16-2-4-18(27)5-3-16)19-6-7-22-31-21(15-37(22)33-19)32-25(38)17-8-9-30-20(28)14-17/h2-9,14-15,29H,10-13H2,1H3,(H,32,38).
What are the key properties of 2-fluoro-N-[6-[3-(4-fluorophenyl)-1-methyl-5-piperazin-1-ylpyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide?
2-fluoro-N-[6-[3-(4-fluorophenyl)-1-methyl-5-piperazin-1-ylpyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide has a molecular weight of 515.53 g/mol, XLogP of 3.13, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[6-[3-(4-fluorophenyl)-1-methyl-5-piperazin-1-ylpyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide is sourced from PubChem (CID 76684452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).