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

C27H19F5N8O2 — CID 118538713

IUPAC2-fluoro-N-[6-[2-(4-fluorophenyl)-7-(3,3,3-trifluoropropanoyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-3-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide
SMILESO=C(Nc1cn2nc(-c3c(-c4ccc(F)cc4)nc4n3CCN(C(=O)CC(F)(F)F)C4)ccc2n1)c1ccnc(F)c1
InChIInChI=1S/C27H19F5N8O2/c28-17-3-1-15(2-4-17)24-25(39-10-9-38(14-22(39)36-24)23(41)12-27(30,31)32)18-5-6-21-34-20(13-40(21)37-18)35-26(42)16-7-8-33-19(29)11-16/h1-8,11,13H,9-10,12,14H2,(H,35,42)
InChIKeyLYIKBMIXNMUYOT-UHFFFAOYSA-N
MW582.49 g/mol
LogP4.48
Rot. Bonds5

About 2-fluoro-N-[6-[2-(4-fluorophenyl)-7-(3,3,3-trifluoropropanoyl)-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-(3,3,3-trifluoropropanoyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-3-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide (PubChem CID 118538713) has the molecular formula C27H19F5N8O2 and a molecular weight of 582.49 g/mol. Its IUPAC name is 2-fluoro-N-[6-[2-(4-fluorophenyl)-7-(3,3,3-trifluoropropanoyl)-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-(3,3,3-trifluoropropanoyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-3-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide
PubChem CID118538713
Molecular FormulaC27H19F5N8O2
Molecular Weight582.49 g/mol
Exact Mass582.16
IUPAC Name2-fluoro-N-[6-[2-(4-fluorophenyl)-7-(3,3,3-trifluoropropanoyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-3-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide
SMILESO=C(Nc1cn2nc(-c3c(-c4ccc(F)cc4)nc4n3CCN(C(=O)CC(F)(F)F)C4)ccc2n1)c1ccnc(F)c1
InChIInChI=1S/C27H19F5N8O2/c28-17-3-1-15(2-4-17)24-25(39-10-9-38(14-22(39)36-24)23(41)12-27(30,31)32)18-5-6-21-34-20(13-40(21)37-18)35-26(42)16-7-8-33-19(29)11-16/h1-8,11,13H,9-10,12,14H2,(H,35,42)
InChIKeyLYIKBMIXNMUYOT-UHFFFAOYSA-N
XLogP4.48
TPSA110.31 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.49
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[6-[2-(4-fluorophenyl)-7-(3,3,3-trifluoropropanoyl)-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-(3,3,3-trifluoropropanoyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-3-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide (CID 118538713) is 2-fluoro-N-[6-[2-(4-fluorophenyl)-7-(3,3,3-trifluoropropanoyl)-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-(3,3,3-trifluoropropanoyl)-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-(3,3,3-trifluoropropanoyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-3-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide is O=C(Nc1cn2nc(-c3c(-c4ccc(F)cc4)nc4n3CCN(C(=O)CC(F)(F)F)C4)ccc2n1)c1ccnc(F)c1.
What is the InChIKey of 2-fluoro-N-[6-[2-(4-fluorophenyl)-7-(3,3,3-trifluoropropanoyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-3-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide?
The InChIKey is LYIKBMIXNMUYOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19F5N8O2/c28-17-3-1-15(2-4-17)24-25(39-10-9-38(14-22(39)36-24)23(41)12-27(30,31)32)18-5-6-21-34-20(13-40(21)37-18)35-26(42)16-7-8-33-19(29)11-16/h1-8,11,13H,9-10,12,14H2,(H,35,42).
What are the key properties of 2-fluoro-N-[6-[2-(4-fluorophenyl)-7-(3,3,3-trifluoropropanoyl)-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-(3,3,3-trifluoropropanoyl)-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 582.49 g/mol, XLogP of 4.48, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[6-[2-(4-fluorophenyl)-7-(3,3,3-trifluoropropanoyl)-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 118538713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).