2-fluoro-N-[6-[2-(4-fluorophenyl)-7-methylsulfonyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-3-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide

C25H20F2N8O3S — CID 90241303

IUPAC2-fluoro-N-[6-[2-(4-fluorophenyl)-7-methylsulfonyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-3-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide
SMILESCS(=O)(=O)N1CCn2c(nc(-c3ccc(F)cc3)c2-c2ccc3nc(NC(=O)c4ccnc(F)c4)cn3n2)C1
InChIInChI=1S/C25H20F2N8O3S/c1-39(37,38)33-10-11-34-22(14-33)31-23(15-2-4-17(26)5-3-15)24(34)18-6-7-21-29-20(13-35(21)32-18)30-25(36)16-8-9-28-19(27)12-16/h2-9,12-13H,10-11,14H2,1H3,(H,30,36)
InChIKeyONRHDBQWYSFJQF-UHFFFAOYSA-N
MW550.55 g/mol
LogP2.96
Rot. Bonds5

About 2-fluoro-N-[6-[2-(4-fluorophenyl)-7-methylsulfonyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-3-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide

2-fluoro-N-[6-[2-(4-fluorophenyl)-7-methylsulfonyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-3-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide (PubChem CID 90241303) has the molecular formula C25H20F2N8O3S and a molecular weight of 550.55 g/mol. Its IUPAC name is 2-fluoro-N-[6-[2-(4-fluorophenyl)-7-methylsulfonyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-3-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide.

Molecular Properties

Compound Name2-fluoro-N-[6-[2-(4-fluorophenyl)-7-methylsulfonyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-3-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide
PubChem CID90241303
Molecular FormulaC25H20F2N8O3S
Molecular Weight550.55 g/mol
Exact Mass550.13
IUPAC Name2-fluoro-N-[6-[2-(4-fluorophenyl)-7-methylsulfonyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-3-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide
SMILESCS(=O)(=O)N1CCn2c(nc(-c3ccc(F)cc3)c2-c2ccc3nc(NC(=O)c4ccnc(F)c4)cn3n2)C1
InChIInChI=1S/C25H20F2N8O3S/c1-39(37,38)33-10-11-34-22(14-33)31-23(15-2-4-17(26)5-3-15)24(34)18-6-7-21-29-20(13-35(21)32-18)30-25(36)16-8-9-28-19(27)12-16/h2-9,12-13H,10-11,14H2,1H3,(H,30,36)
InChIKeyONRHDBQWYSFJQF-UHFFFAOYSA-N
XLogP2.96
TPSA127.38 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.55
LogP ≤ 52.96
H-Bond Donors ≤ 51
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-[2-(4-fluorophenyl)-7-methylsulfonyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-3-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide?
The IUPAC name of 2-fluoro-N-[6-[2-(4-fluorophenyl)-7-methylsulfonyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-3-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide (CID 90241303) is 2-fluoro-N-[6-[2-(4-fluorophenyl)-7-methylsulfonyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-3-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide.
What is the SMILES notation for 2-fluoro-N-[6-[2-(4-fluorophenyl)-7-methylsulfonyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-3-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide?
The canonical SMILES for 2-fluoro-N-[6-[2-(4-fluorophenyl)-7-methylsulfonyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-3-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide is CS(=O)(=O)N1CCn2c(nc(-c3ccc(F)cc3)c2-c2ccc3nc(NC(=O)c4ccnc(F)c4)cn3n2)C1.
What is the InChIKey of 2-fluoro-N-[6-[2-(4-fluorophenyl)-7-methylsulfonyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-3-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide?
The InChIKey is ONRHDBQWYSFJQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F2N8O3S/c1-39(37,38)33-10-11-34-22(14-33)31-23(15-2-4-17(26)5-3-15)24(34)18-6-7-21-29-20(13-35(21)32-18)30-25(36)16-8-9-28-19(27)12-16/h2-9,12-13H,10-11,14H2,1H3,(H,30,36).
What are the key properties of 2-fluoro-N-[6-[2-(4-fluorophenyl)-7-methylsulfonyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-3-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide?
2-fluoro-N-[6-[2-(4-fluorophenyl)-7-methylsulfonyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-3-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide has a molecular weight of 550.55 g/mol, XLogP of 2.96, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[6-[2-(4-fluorophenyl)-7-methylsulfonyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-3-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide is sourced from PubChem (CID 90241303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).