5,7-difluoro-3-(1-methylpyrazol-4-yl)-6-[(1R)-1-[6-(1-nitrosoethyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]quinoline

C22H18F2N8O — CID 123905058

IUPAC5,7-difluoro-3-(1-methylpyrazol-4-yl)-6-[(1R)-1-[6-(1-nitrosoethyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]quinoline
SMILESCC(N=O)c1ccc2nnc([C@H](C)c3c(F)cc4ncc(-c5cnn(C)c5)cc4c3F)n2n1
InChIInChI=1S/C22H18F2N8O/c1-11(22-28-27-19-5-4-17(12(2)30-33)29-32(19)22)20-16(23)7-18-15(21(20)24)6-13(8-25-18)14-9-26-31(3)10-14/h4-12H,1-3H3/t11-,12?/m1/s1
InChIKeyGTQFJMVNUPMQLT-JHJMLUEUSA-N
MW448.44 g/mol
LogP4.33
Rot. Bonds5

About 5,7-difluoro-3-(1-methylpyrazol-4-yl)-6-[(1R)-1-[6-(1-nitrosoethyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]quinoline

5,7-difluoro-3-(1-methylpyrazol-4-yl)-6-[(1R)-1-[6-(1-nitrosoethyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]quinoline (PubChem CID 123905058) has the molecular formula C22H18F2N8O and a molecular weight of 448.44 g/mol. Its IUPAC name is 5,7-difluoro-3-(1-methylpyrazol-4-yl)-6-[(1R)-1-[6-(1-nitrosoethyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]quinoline.

Molecular Properties

Compound Name5,7-difluoro-3-(1-methylpyrazol-4-yl)-6-[(1R)-1-[6-(1-nitrosoethyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]quinoline
PubChem CID123905058
Molecular FormulaC22H18F2N8O
Molecular Weight448.44 g/mol
Exact Mass448.16
IUPAC Name5,7-difluoro-3-(1-methylpyrazol-4-yl)-6-[(1R)-1-[6-(1-nitrosoethyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]quinoline
SMILESCC(N=O)c1ccc2nnc([C@H](C)c3c(F)cc4ncc(-c5cnn(C)c5)cc4c3F)n2n1
InChIInChI=1S/C22H18F2N8O/c1-11(22-28-27-19-5-4-17(12(2)30-33)29-32(19)22)20-16(23)7-18-15(21(20)24)6-13(8-25-18)14-9-26-31(3)10-14/h4-12H,1-3H3/t11-,12?/m1/s1
InChIKeyGTQFJMVNUPMQLT-JHJMLUEUSA-N
XLogP4.33
TPSA103.22 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.44
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 5,7-difluoro-3-(1-methylpyrazol-4-yl)-6-[(1R)-1-[6-(1-nitrosoethyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]quinoline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[3-[1-[5,7-difluoro-3-(1-methylpyrazol-4-yl)quinolin-6-yl]ethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]ethanone
CID 88920277
(NE)-N-[1-[3-[(1R)-1-[5,7-difluoro-3-(1-methylpyrazol-4-yl)quinolin-6-yl]ethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]ethylidene]hydroxylamine
CID 140622872
2-[1-[5,7-difluoro-3-(1-methylpyrazol-4-yl)quinolin-6-yl]ethyl]isoindole-1,3-dione
CID 141370379
(NE)-N-[1-[3-[1-[3-(1-methylpyrazol-4-yl)quinolin-6-yl]ethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]ethylidene]hydroxylamine
CID 140622894
3-[1-(4,6-difluoro-1H-indazol-5-yl)ethyl]-6-(1-methylpyrazol-4-yl)imidazo[1,2-b]pyridazine
CID 69077400
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
1-[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethanol
CID 76618478
4-[2-[4-[5,7-difluoro-6-[(6-methyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]quinolin-3-yl]pyrazol-1-yl]ethyl]morpholine
CID 59320221
3-[1-(1-ethylazetidin-3-yl)pyrazol-4-yl]-5,7-difluoro-6-[(6-methyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]quinoline
CID 59320224
1-[2-amino-2-[5,7-difluoro-3-(1-methylpyrazol-4-yl)quinolin-6-yl]propyl]pyrrolidin-2-one
CID 175195792
3-[3-(1-methylpyrazol-4-yl)quinolin-6-yl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 71097762
5,7-difluoro-6-[1-[5-(1-methylpyrazol-4-yl)imidazo[4,5-b]pyrazin-3-yl]ethyl]quinoline
CID 141370291

Frequently Asked Questions

What is the IUPAC name of 5,7-difluoro-3-(1-methylpyrazol-4-yl)-6-[(1R)-1-[6-(1-nitrosoethyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]quinoline?
The IUPAC name of 5,7-difluoro-3-(1-methylpyrazol-4-yl)-6-[(1R)-1-[6-(1-nitrosoethyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]quinoline (CID 123905058) is 5,7-difluoro-3-(1-methylpyrazol-4-yl)-6-[(1R)-1-[6-(1-nitrosoethyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]quinoline.
What is the SMILES notation for 5,7-difluoro-3-(1-methylpyrazol-4-yl)-6-[(1R)-1-[6-(1-nitrosoethyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]quinoline?
The canonical SMILES for 5,7-difluoro-3-(1-methylpyrazol-4-yl)-6-[(1R)-1-[6-(1-nitrosoethyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]quinoline is CC(N=O)c1ccc2nnc([C@H](C)c3c(F)cc4ncc(-c5cnn(C)c5)cc4c3F)n2n1.
What is the InChIKey of 5,7-difluoro-3-(1-methylpyrazol-4-yl)-6-[(1R)-1-[6-(1-nitrosoethyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]quinoline?
The InChIKey is GTQFJMVNUPMQLT-JHJMLUEUSA-N. The full InChI is InChI=1S/C22H18F2N8O/c1-11(22-28-27-19-5-4-17(12(2)30-33)29-32(19)22)20-16(23)7-18-15(21(20)24)6-13(8-25-18)14-9-26-31(3)10-14/h4-12H,1-3H3/t11-,12?/m1/s1.
What are the key properties of 5,7-difluoro-3-(1-methylpyrazol-4-yl)-6-[(1R)-1-[6-(1-nitrosoethyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]quinoline?
5,7-difluoro-3-(1-methylpyrazol-4-yl)-6-[(1R)-1-[6-(1-nitrosoethyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]quinoline has a molecular weight of 448.44 g/mol, XLogP of 4.33, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-difluoro-3-(1-methylpyrazol-4-yl)-6-[(1R)-1-[6-(1-nitrosoethyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]quinoline is sourced from PubChem (CID 123905058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).