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

C21H19F3N6O3 — CID 169200916

IUPAC1-[4-[4-(difluoromethoxy)phenyl]-6-[(5-fluoro-2-morpholin-4-ylpyrimidin-4-yl)amino]pyridazin-3-yl]ethanone
SMILESCC(=O)c1nnc(Nc2nc(N3CCOCC3)ncc2F)cc1-c1ccc(OC(F)F)cc1
InChIInChI=1S/C21H19F3N6O3/c1-12(31)18-15(13-2-4-14(5-3-13)33-20(23)24)10-17(28-29-18)26-19-16(22)11-25-21(27-19)30-6-8-32-9-7-30/h2-5,10-11,20H,6-9H2,1H3,(H,25,26,27,28)
InChIKeyXNEQNRDOBKMIDK-UHFFFAOYSA-N
MW460.42 g/mol
LogP3.46
Rot. Bonds7

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

1-[4-[4-(difluoromethoxy)phenyl]-6-[(5-fluoro-2-morpholin-4-ylpyrimidin-4-yl)amino]pyridazin-3-yl]ethanone (PubChem CID 169200916) has the molecular formula C21H19F3N6O3 and a molecular weight of 460.42 g/mol. Its IUPAC name is 1-[4-[4-(difluoromethoxy)phenyl]-6-[(5-fluoro-2-morpholin-4-ylpyrimidin-4-yl)amino]pyridazin-3-yl]ethanone.

Molecular Properties

Compound Name1-[4-[4-(difluoromethoxy)phenyl]-6-[(5-fluoro-2-morpholin-4-ylpyrimidin-4-yl)amino]pyridazin-3-yl]ethanone
PubChem CID169200916
Molecular FormulaC21H19F3N6O3
Molecular Weight460.42 g/mol
Exact Mass460.15
IUPAC Name1-[4-[4-(difluoromethoxy)phenyl]-6-[(5-fluoro-2-morpholin-4-ylpyrimidin-4-yl)amino]pyridazin-3-yl]ethanone
SMILESCC(=O)c1nnc(Nc2nc(N3CCOCC3)ncc2F)cc1-c1ccc(OC(F)F)cc1
InChIInChI=1S/C21H19F3N6O3/c1-12(31)18-15(13-2-4-14(5-3-13)33-20(23)24)10-17(28-29-18)26-19-16(22)11-25-21(27-19)30-6-8-32-9-7-30/h2-5,10-11,20H,6-9H2,1H3,(H,25,26,27,28)
InChIKeyXNEQNRDOBKMIDK-UHFFFAOYSA-N
XLogP3.46
TPSA102.36 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.42
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

1-[4-[4-(difluoromethoxy)phenyl]-6-[[5-fluoro-2-(3-methylmorpholin-4-yl)pyrimidin-4-yl]amino]pyridazin-3-yl]ethanone
CID 169200838
4-[4-(difluoromethoxy)phenyl]-6-[[2-(2,6-dimethylmorpholin-4-yl)-5-fluoropyrimidin-4-yl]amino]pyridazine-3-carboxylic acid
CID 176801035
4-[4-(difluoromethoxy)phenyl]-6-N-[5-fluoro-2-(4-fluoropiperidin-1-yl)pyrimidin-4-yl]-3-N-methylpyridazine-3,6-diamine
CID 176801026
4-[4-(difluoromethoxy)phenyl]-6-[[5-fluoro-2-(3-methylmorpholin-4-yl)pyrimidin-4-yl]amino]pyridazine-3-carbaldehyde
CID 169200362
methyl 6-[[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-5-fluoropyrimidin-4-yl]amino]-4-[4-(trifluoromethoxy)phenyl]pyridazine-3-carboxylate
CID 176801018
6-[[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-5-fluoropyrimidin-4-yl]amino]-N-methyl-4-[4-(trifluoromethoxy)phenyl]pyridazine-3-carboxamide
CID 169200981
6-[[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-5-fluoropyrimidin-4-yl]amino]-N-methyl-4-(4-methylphenyl)pyridazine-3-carboxamide
CID 169200870
5-[4-(difluoromethoxy)phenyl]-3-[[2-(4,4-dimethylpiperidin-1-yl)-5-fluoropyrimidin-4-yl]amino]-1H-pyridin-2-one
CID 176800998
5-fluoro-N-(2-methoxyphenyl)-2-morpholin-4-ylpyrimidin-4-amine
CID 786847
5-[4-(difluoromethoxy)-3-fluorophenyl]-N-(3-fluoro-6-morpholin-4-yl-2-pyridinyl)pyridazin-3-amine
CID 169200596
4-[5-[4-(difluoromethoxy)phenyl]-2-fluorophenyl]morpholine
CID 70300995
5-[4-(fluoromethoxy)phenyl]-N-(3-fluoro-6-morpholin-4-yl-2-pyridinyl)pyridazin-3-amine
CID 169200223

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(difluoromethoxy)phenyl]-6-[(5-fluoro-2-morpholin-4-ylpyrimidin-4-yl)amino]pyridazin-3-yl]ethanone?
The IUPAC name of 1-[4-[4-(difluoromethoxy)phenyl]-6-[(5-fluoro-2-morpholin-4-ylpyrimidin-4-yl)amino]pyridazin-3-yl]ethanone (CID 169200916) is 1-[4-[4-(difluoromethoxy)phenyl]-6-[(5-fluoro-2-morpholin-4-ylpyrimidin-4-yl)amino]pyridazin-3-yl]ethanone.
What is the SMILES notation for 1-[4-[4-(difluoromethoxy)phenyl]-6-[(5-fluoro-2-morpholin-4-ylpyrimidin-4-yl)amino]pyridazin-3-yl]ethanone?
The canonical SMILES for 1-[4-[4-(difluoromethoxy)phenyl]-6-[(5-fluoro-2-morpholin-4-ylpyrimidin-4-yl)amino]pyridazin-3-yl]ethanone is CC(=O)c1nnc(Nc2nc(N3CCOCC3)ncc2F)cc1-c1ccc(OC(F)F)cc1.
What is the InChIKey of 1-[4-[4-(difluoromethoxy)phenyl]-6-[(5-fluoro-2-morpholin-4-ylpyrimidin-4-yl)amino]pyridazin-3-yl]ethanone?
The InChIKey is XNEQNRDOBKMIDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N6O3/c1-12(31)18-15(13-2-4-14(5-3-13)33-20(23)24)10-17(28-29-18)26-19-16(22)11-25-21(27-19)30-6-8-32-9-7-30/h2-5,10-11,20H,6-9H2,1H3,(H,25,26,27,28).
What are the key properties of 1-[4-[4-(difluoromethoxy)phenyl]-6-[(5-fluoro-2-morpholin-4-ylpyrimidin-4-yl)amino]pyridazin-3-yl]ethanone?
1-[4-[4-(difluoromethoxy)phenyl]-6-[(5-fluoro-2-morpholin-4-ylpyrimidin-4-yl)amino]pyridazin-3-yl]ethanone has a molecular weight of 460.42 g/mol, XLogP of 3.46, 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-morpholin-4-ylpyrimidin-4-yl)amino]pyridazin-3-yl]ethanone is sourced from PubChem (CID 169200916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).