1-[4-[4-(difluoromethoxy)phenyl]-6-[[5-fluoro-2-(3-methylmorpholin-4-yl)pyrimidin-4-yl]amino]pyridazin-3-yl]ethanone

C22H21F3N6O3 — CID 169200838

IUPAC1-[4-[4-(difluoromethoxy)phenyl]-6-[[5-fluoro-2-(3-methylmorpholin-4-yl)pyrimidin-4-yl]amino]pyridazin-3-yl]ethanone
SMILESCC(=O)c1nnc(Nc2nc(N3CCOCC3C)ncc2F)cc1-c1ccc(OC(F)F)cc1
InChIInChI=1S/C22H21F3N6O3/c1-12-11-33-8-7-31(12)22-26-10-17(23)20(28-22)27-18-9-16(19(13(2)32)30-29-18)14-3-5-15(6-4-14)34-21(24)25/h3-6,9-10,12,21H,7-8,11H2,1-2H3,(H,26,27,28,29)
InChIKeyIMDQVIRMIHXTND-UHFFFAOYSA-N
MW474.44 g/mol
LogP3.85
Rot. Bonds7

About 1-[4-[4-(difluoromethoxy)phenyl]-6-[[5-fluoro-2-(3-methylmorpholin-4-yl)pyrimidin-4-yl]amino]pyridazin-3-yl]ethanone

1-[4-[4-(difluoromethoxy)phenyl]-6-[[5-fluoro-2-(3-methylmorpholin-4-yl)pyrimidin-4-yl]amino]pyridazin-3-yl]ethanone (PubChem CID 169200838) has the molecular formula C22H21F3N6O3 and a molecular weight of 474.44 g/mol. Its IUPAC name is 1-[4-[4-(difluoromethoxy)phenyl]-6-[[5-fluoro-2-(3-methylmorpholin-4-yl)pyrimidin-4-yl]amino]pyridazin-3-yl]ethanone.

Molecular Properties

Compound Name1-[4-[4-(difluoromethoxy)phenyl]-6-[[5-fluoro-2-(3-methylmorpholin-4-yl)pyrimidin-4-yl]amino]pyridazin-3-yl]ethanone
PubChem CID169200838
Molecular FormulaC22H21F3N6O3
Molecular Weight474.44 g/mol
Exact Mass474.16
IUPAC Name1-[4-[4-(difluoromethoxy)phenyl]-6-[[5-fluoro-2-(3-methylmorpholin-4-yl)pyrimidin-4-yl]amino]pyridazin-3-yl]ethanone
SMILESCC(=O)c1nnc(Nc2nc(N3CCOCC3C)ncc2F)cc1-c1ccc(OC(F)F)cc1
InChIInChI=1S/C22H21F3N6O3/c1-12-11-33-8-7-31(12)22-26-10-17(23)20(28-22)27-18-9-16(19(13(2)32)30-29-18)14-3-5-15(6-4-14)34-21(24)25/h3-6,9-10,12,21H,7-8,11H2,1-2H3,(H,26,27,28,29)
InChIKeyIMDQVIRMIHXTND-UHFFFAOYSA-N
XLogP3.85
TPSA102.36 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.44
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(difluoromethoxy)phenyl]-6-[[5-fluoro-2-(3-methylmorpholin-4-yl)pyrimidin-4-yl]amino]pyridazin-3-yl]ethanone?
The IUPAC name of 1-[4-[4-(difluoromethoxy)phenyl]-6-[[5-fluoro-2-(3-methylmorpholin-4-yl)pyrimidin-4-yl]amino]pyridazin-3-yl]ethanone (CID 169200838) is 1-[4-[4-(difluoromethoxy)phenyl]-6-[[5-fluoro-2-(3-methylmorpholin-4-yl)pyrimidin-4-yl]amino]pyridazin-3-yl]ethanone.
What is the SMILES notation for 1-[4-[4-(difluoromethoxy)phenyl]-6-[[5-fluoro-2-(3-methylmorpholin-4-yl)pyrimidin-4-yl]amino]pyridazin-3-yl]ethanone?
The canonical SMILES for 1-[4-[4-(difluoromethoxy)phenyl]-6-[[5-fluoro-2-(3-methylmorpholin-4-yl)pyrimidin-4-yl]amino]pyridazin-3-yl]ethanone is CC(=O)c1nnc(Nc2nc(N3CCOCC3C)ncc2F)cc1-c1ccc(OC(F)F)cc1.
What is the InChIKey of 1-[4-[4-(difluoromethoxy)phenyl]-6-[[5-fluoro-2-(3-methylmorpholin-4-yl)pyrimidin-4-yl]amino]pyridazin-3-yl]ethanone?
The InChIKey is IMDQVIRMIHXTND-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N6O3/c1-12-11-33-8-7-31(12)22-26-10-17(23)20(28-22)27-18-9-16(19(13(2)32)30-29-18)14-3-5-15(6-4-14)34-21(24)25/h3-6,9-10,12,21H,7-8,11H2,1-2H3,(H,26,27,28,29).
What are the key properties of 1-[4-[4-(difluoromethoxy)phenyl]-6-[[5-fluoro-2-(3-methylmorpholin-4-yl)pyrimidin-4-yl]amino]pyridazin-3-yl]ethanone?
1-[4-[4-(difluoromethoxy)phenyl]-6-[[5-fluoro-2-(3-methylmorpholin-4-yl)pyrimidin-4-yl]amino]pyridazin-3-yl]ethanone has a molecular weight of 474.44 g/mol, XLogP of 3.85, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(difluoromethoxy)phenyl]-6-[[5-fluoro-2-(3-methylmorpholin-4-yl)pyrimidin-4-yl]amino]pyridazin-3-yl]ethanone is sourced from PubChem (CID 169200838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).