2-fluoro-N-[6-[5-(4-fluorophenyl)-3-(1H-pyrazol-4-ylmethyl)imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide

C25H17F2N9O — CID 118547786

IUPAC2-fluoro-N-[6-[5-(4-fluorophenyl)-3-(1H-pyrazol-4-ylmethyl)imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide
SMILESO=C(Nc1cn2nc(-c3c(-c4ccc(F)cc4)ncn3Cc3cn[nH]c3)ccc2n1)c1ccnc(F)c1
InChIInChI=1S/C25H17F2N9O/c26-18-3-1-16(2-4-18)23-24(35(14-29-23)12-15-10-30-31-11-15)19-5-6-22-32-21(13-36(22)34-19)33-25(37)17-7-8-28-20(27)9-17/h1-11,13-14H,12H2,(H,30,31)(H,33,37)
InChIKeyMLLLZGICLKDEFC-UHFFFAOYSA-N
MW497.47 g/mol
LogP3.96
Rot. Bonds6

About 2-fluoro-N-[6-[5-(4-fluorophenyl)-3-(1H-pyrazol-4-ylmethyl)imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide

2-fluoro-N-[6-[5-(4-fluorophenyl)-3-(1H-pyrazol-4-ylmethyl)imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide (PubChem CID 118547786) has the molecular formula C25H17F2N9O and a molecular weight of 497.47 g/mol. Its IUPAC name is 2-fluoro-N-[6-[5-(4-fluorophenyl)-3-(1H-pyrazol-4-ylmethyl)imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide.

Molecular Properties

Compound Name2-fluoro-N-[6-[5-(4-fluorophenyl)-3-(1H-pyrazol-4-ylmethyl)imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide
PubChem CID118547786
Molecular FormulaC25H17F2N9O
Molecular Weight497.47 g/mol
Exact Mass497.15
IUPAC Name2-fluoro-N-[6-[5-(4-fluorophenyl)-3-(1H-pyrazol-4-ylmethyl)imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide
SMILESO=C(Nc1cn2nc(-c3c(-c4ccc(F)cc4)ncn3Cc3cn[nH]c3)ccc2n1)c1ccnc(F)c1
InChIInChI=1S/C25H17F2N9O/c26-18-3-1-16(2-4-18)23-24(35(14-29-23)12-15-10-30-31-11-15)19-5-6-22-32-21(13-36(22)34-19)33-25(37)17-7-8-28-20(27)9-17/h1-11,13-14H,12H2,(H,30,31)(H,33,37)
InChIKeyMLLLZGICLKDEFC-UHFFFAOYSA-N
XLogP3.96
TPSA118.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.47
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-[5-(4-fluorophenyl)-3-(1H-pyrazol-4-ylmethyl)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-(1H-pyrazol-4-ylmethyl)imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide (CID 118547786) is 2-fluoro-N-[6-[5-(4-fluorophenyl)-3-(1H-pyrazol-4-ylmethyl)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-(1H-pyrazol-4-ylmethyl)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-(1H-pyrazol-4-ylmethyl)imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide is O=C(Nc1cn2nc(-c3c(-c4ccc(F)cc4)ncn3Cc3cn[nH]c3)ccc2n1)c1ccnc(F)c1.
What is the InChIKey of 2-fluoro-N-[6-[5-(4-fluorophenyl)-3-(1H-pyrazol-4-ylmethyl)imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide?
The InChIKey is MLLLZGICLKDEFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17F2N9O/c26-18-3-1-16(2-4-18)23-24(35(14-29-23)12-15-10-30-31-11-15)19-5-6-22-32-21(13-36(22)34-19)33-25(37)17-7-8-28-20(27)9-17/h1-11,13-14H,12H2,(H,30,31)(H,33,37).
What are the key properties of 2-fluoro-N-[6-[5-(4-fluorophenyl)-3-(1H-pyrazol-4-ylmethyl)imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide?
2-fluoro-N-[6-[5-(4-fluorophenyl)-3-(1H-pyrazol-4-ylmethyl)imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide has a molecular weight of 497.47 g/mol, XLogP of 3.96, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[6-[5-(4-fluorophenyl)-3-(1H-pyrazol-4-ylmethyl)imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide is sourced from PubChem (CID 118547786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).