1-[3-[[5,7-difluoro-3-(1-methylpyrazol-4-yl)quinolin-6-yl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]ethanone;(2E)-1-[3-[[3-(3,5-dimethyl-1,2-oxazol-4-yl)-5,7-difluoroquinolin-6-yl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-2-hydroxyiminoethanone

C43H30F4N14O4 — CID 88920360

IUPAC1-[3-[[5,7-difluoro-3-(1-methylpyrazol-4-yl)quinolin-6-yl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]ethanone;(2E)-1-[3-[[3-(3,5-dimethyl-1,2-oxazol-4-yl)-5,7-difluoroquinolin-6-yl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-2-hydroxyiminoethanone
SMILESCC(=O)c1ccc2nnc(Cc3c(F)cc4ncc(-c5cnn(C)c5)cc4c3F)n2n1.Cc1noc(C)c1-c1cnc2cc(F)c(Cc3nnc4ccc(C(=O)/C=N/O)nn34)c(F)c2c1
InChIInChI=1S/C22H15F2N7O3.C21H15F2N7O/c1-10-21(11(2)34-30-10)12-5-14-17(25-8-12)7-15(23)13(22(14)24)6-20-28-27-19-4-3-16(29-31(19)20)18(32)9-26-33;1-11(31)17-3-4-19-26-27-20(30(19)28-17)6-14-16(22)7-18-15(21(14)23)5-12(8-24-18)13-9-25-29(2)10-13/h3-5,7-9,33H,6H2,1-2H3;3-5,7-10H,6H2,1-2H3/b26-9+;
InChIKeyVDXGKNXBCGJZCF-LJWPXOKUSA-N
MW882.80 g/mol
LogP6.60
Rot. Bonds9

About 1-[3-[[5,7-difluoro-3-(1-methylpyrazol-4-yl)quinolin-6-yl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]ethanone;(2E)-1-[3-[[3-(3,5-dimethyl-1,2-oxazol-4-yl)-5,7-difluoroquinolin-6-yl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-2-hydroxyiminoethanone

1-[3-[[5,7-difluoro-3-(1-methylpyrazol-4-yl)quinolin-6-yl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]ethanone;(2E)-1-[3-[[3-(3,5-dimethyl-1,2-oxazol-4-yl)-5,7-difluoroquinolin-6-yl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-2-hydroxyiminoethanone (PubChem CID 88920360) has the molecular formula C43H30F4N14O4 and a molecular weight of 882.80 g/mol. Its IUPAC name is 1-[3-[[5,7-difluoro-3-(1-methylpyrazol-4-yl)quinolin-6-yl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]ethanone;(2E)-1-[3-[[3-(3,5-dimethyl-1,2-oxazol-4-yl)-5,7-difluoroquinolin-6-yl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-2-hydroxyiminoethanone.

Molecular Properties

Compound Name1-[3-[[5,7-difluoro-3-(1-methylpyrazol-4-yl)quinolin-6-yl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]ethanone;(2E)-1-[3-[[3-(3,5-dimethyl-1,2-oxazol-4-yl)-5,7-difluoroquinolin-6-yl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-2-hydroxyiminoethanone
PubChem CID88920360
Molecular FormulaC43H30F4N14O4
Molecular Weight882.80 g/mol
Exact Mass882.25
IUPAC Name1-[3-[[5,7-difluoro-3-(1-methylpyrazol-4-yl)quinolin-6-yl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]ethanone;(2E)-1-[3-[[3-(3,5-dimethyl-1,2-oxazol-4-yl)-5,7-difluoroquinolin-6-yl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-2-hydroxyiminoethanone
SMILESCC(=O)c1ccc2nnc(Cc3c(F)cc4ncc(-c5cnn(C)c5)cc4c3F)n2n1.Cc1noc(C)c1-c1cnc2cc(F)c(Cc3nnc4ccc(C(=O)/C=N/O)nn34)c(F)c2c1
InChIInChI=1S/C22H15F2N7O3.C21H15F2N7O/c1-10-21(11(2)34-30-10)12-5-14-17(25-8-12)7-15(23)13(22(14)24)6-20-28-27-19-4-3-16(29-31(19)20)18(32)9-26-33;1-11(31)17-3-4-19-26-27-20(30(19)28-17)6-14-16(22)7-18-15(21(14)23)5-12(8-24-18)13-9-25-29(2)10-13/h3-5,7-9,33H,6H2,1-2H3;3-5,7-10H,6H2,1-2H3/b26-9+;
InChIKeyVDXGKNXBCGJZCF-LJWPXOKUSA-N
XLogP6.60
TPSA222.52 Ų
H-Bond Donors1
H-Bond Acceptors18
Rotatable Bonds9
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500882.80
LogP ≤ 56.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-[3-[[5,7-difluoro-3-(1-methylpyrazol-4-yl)quinolin-6-yl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]ethanone;(2E)-1-[3-[[3-(3,5-dimethyl-1,2-oxazol-4-yl)-5,7-difluoroquinolin-6-yl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-2-hydroxyiminoethanone with MolForge

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Related Compounds

10-[2-[4-[2-Fluoro-5-(3-methyl-1,2-oxazol-5-yl)phenyl]piperazin-1-yl]ethyl]-4-(3-methyl-2-pyridinyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine
CID 59295846
10-[2-[4-[2-Fluoro-5-(3-methyl-1,2-oxazol-5-yl)phenyl]piperazin-1-yl]ethyl]-4-pyridin-2-yl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine
CID 59295860
5-[3-(1-Fluoro-1-quinolin-6-ylethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-3-methyl-1,2-oxazole
CID 68075598
4-[5,7-Difluoro-6-[[6-(1-nitrosoethyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]quinolin-3-yl]-3,5-dimethyl-1,2-oxazole
CID 123152513
6-[(1S)-1-[8-fluoro-6-(3-methyl-1,2-oxazol-5-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-3-[5-[8-fluoro-3-[(1R)-1-(5-oxo-1,6-naphthyridin-6-yl)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-1,2-oxazol-3-yl]propyl]-3-(1-methylpyrazol-4-yl)-1,6-naphthyridin-5-one
CID 129157606
(NE)-N-[1-[3-[[3-(3,5-dimethyl-1,2-oxazol-4-yl)-5,7-difluoroquinolin-6-yl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]ethylidene]hydroxylamine
CID 135981228
1-[1-[1-[[2-[7-acetyl-1-[1-[[2-[7-acetyl-1-[3-(3,5-dimethyl-1,2-oxazol-4-yl)-6-fluoro-1-methylindazol-5-yl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-3-yl]cyclopropyl]methyl]-2-(1-methylpyrazol-3-yl)pyrrolo[2,3-b]pyridin-4-yl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-3-yl]cyclopropyl]methyl]-6-fluoro-3-(1-methylpyrazol-4-yl)indazol-5-yl]-3-cyclopropyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]ethanone
CID 139543540
N-[1-[3-[[3-(3,5-dimethyl-1,2-oxazol-4-yl)-5,7-difluoroquinolin-6-yl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]ethylidene]hydroxylamine
CID 140622895
6-[(1S)-3-[5-[8-fluoro-3-[(1S)-1-(5-oxo-1,6-naphthyridin-6-yl)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-1,2-oxazol-3-yl]-1-[6-(3-methyl-1,2-oxazol-5-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]propyl]-3-(1-methylpyrazol-4-yl)-1,6-naphthyridin-5-one
CID 143835101
(3S)-3-[5-[2-[4-methyl-3-(trifluoromethyl)phenyl]acetyl]-1,2-oxazol-3-yl]-1-(6-pyrimidin-4-ylpyrazolo[1,5-a]pyrimidin-3-yl)butan-1-one;6-pyrimidin-4-ylpyrazolo[1,5-a]pyrimidine-3-carboxylic acid
CID 157203062
3-[[3-(1,1-Difluoroethyl)phenyl]methyl]-6-methyl-7-(2-pyrazolo[1,5-a]pyridin-3-ylethynyl)-1,2-benzoxazole;3-[[3-(1,1-difluoroethyl)phenyl]methyl]-6-methyl-7-(2-pyrazolo[1,5-a]pyrimidin-3-ylethynyl)-1,2-benzoxazole;3-[[3-(1,1-difluoroethyl)phenyl]methyl]-6-methyl-7-(2-pyrazolo[1,5-c]pyrimidin-3-ylethynyl)-1,2-benzoxazole
CID 162221629
hydrazine;methanol;1-[3-(quinolin-6-ylmethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]ethanone;(E)-1-[3-(quinolin-6-ylmethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-N-[3-(trifluoromethyl)phenoxy]ethanimine;2-[3-(trifluoromethyl)phenoxy]isoindole-1,3-dione
CID 172963723

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[5,7-difluoro-3-(1-methylpyrazol-4-yl)quinolin-6-yl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]ethanone;(2E)-1-[3-[[3-(3,5-dimethyl-1,2-oxazol-4-yl)-5,7-difluoroquinolin-6-yl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-2-hydroxyiminoethanone?
The IUPAC name of 1-[3-[[5,7-difluoro-3-(1-methylpyrazol-4-yl)quinolin-6-yl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]ethanone;(2E)-1-[3-[[3-(3,5-dimethyl-1,2-oxazol-4-yl)-5,7-difluoroquinolin-6-yl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-2-hydroxyiminoethanone (CID 88920360) is 1-[3-[[5,7-difluoro-3-(1-methylpyrazol-4-yl)quinolin-6-yl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]ethanone;(2E)-1-[3-[[3-(3,5-dimethyl-1,2-oxazol-4-yl)-5,7-difluoroquinolin-6-yl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-2-hydroxyiminoethanone.
What is the SMILES notation for 1-[3-[[5,7-difluoro-3-(1-methylpyrazol-4-yl)quinolin-6-yl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]ethanone;(2E)-1-[3-[[3-(3,5-dimethyl-1,2-oxazol-4-yl)-5,7-difluoroquinolin-6-yl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-2-hydroxyiminoethanone?
The canonical SMILES for 1-[3-[[5,7-difluoro-3-(1-methylpyrazol-4-yl)quinolin-6-yl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]ethanone;(2E)-1-[3-[[3-(3,5-dimethyl-1,2-oxazol-4-yl)-5,7-difluoroquinolin-6-yl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-2-hydroxyiminoethanone is CC(=O)c1ccc2nnc(Cc3c(F)cc4ncc(-c5cnn(C)c5)cc4c3F)n2n1.Cc1noc(C)c1-c1cnc2cc(F)c(Cc3nnc4ccc(C(=O)/C=N/O)nn34)c(F)c2c1.
What is the InChIKey of 1-[3-[[5,7-difluoro-3-(1-methylpyrazol-4-yl)quinolin-6-yl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]ethanone;(2E)-1-[3-[[3-(3,5-dimethyl-1,2-oxazol-4-yl)-5,7-difluoroquinolin-6-yl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-2-hydroxyiminoethanone?
The InChIKey is VDXGKNXBCGJZCF-LJWPXOKUSA-N. The full InChI is InChI=1S/C22H15F2N7O3.C21H15F2N7O/c1-10-21(11(2)34-30-10)12-5-14-17(25-8-12)7-15(23)13(22(14)24)6-20-28-27-19-4-3-16(29-31(19)20)18(32)9-26-33;1-11(31)17-3-4-19-26-27-20(30(19)28-17)6-14-16(22)7-18-15(21(14)23)5-12(8-24-18)13-9-25-29(2)10-13/h3-5,7-9,33H,6H2,1-2H3;3-5,7-10H,6H2,1-2H3/b26-9+;.
What are the key properties of 1-[3-[[5,7-difluoro-3-(1-methylpyrazol-4-yl)quinolin-6-yl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]ethanone;(2E)-1-[3-[[3-(3,5-dimethyl-1,2-oxazol-4-yl)-5,7-difluoroquinolin-6-yl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-2-hydroxyiminoethanone?
1-[3-[[5,7-difluoro-3-(1-methylpyrazol-4-yl)quinolin-6-yl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]ethanone;(2E)-1-[3-[[3-(3,5-dimethyl-1,2-oxazol-4-yl)-5,7-difluoroquinolin-6-yl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-2-hydroxyiminoethanone has a molecular weight of 882.80 g/mol, XLogP of 6.60, 9 rotatable bonds, 1 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[5,7-difluoro-3-(1-methylpyrazol-4-yl)quinolin-6-yl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]ethanone;(2E)-1-[3-[[3-(3,5-dimethyl-1,2-oxazol-4-yl)-5,7-difluoroquinolin-6-yl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-2-hydroxyiminoethanone is sourced from PubChem (CID 88920360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).