(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

C22H18F2N8O — CID 140622872

IUPAC(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
SMILESC/C(=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/h4-11,33H,1-3H3/b30-12+/t11-/m1/s1
InChIKeyOQVMGUPDTGKGSF-KOWPVSJFSA-N
MW448.44 g/mol
LogP3.70
Rot. Bonds4

About (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

(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 (PubChem CID 140622872) has the molecular formula C22H18F2N8O and a molecular weight of 448.44 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID140622872
Molecular FormulaC22H18F2N8O
Molecular Weight448.44 g/mol
Exact Mass448.16
IUPAC Name(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
SMILESC/C(=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/h4-11,33H,1-3H3/b30-12+/t11-/m1/s1
InChIKeyOQVMGUPDTGKGSF-KOWPVSJFSA-N
XLogP3.70
TPSA106.38 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.44
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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'}

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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
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
(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
2-[1-[5,7-difluoro-3-(1-methylpyrazol-4-yl)quinolin-6-yl]ethyl]isoindole-1,3-dione
CID 141370379
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
N-[1-[3-(1-methylpyrazol-4-yl)quinolin-6-yl]ethylidene]hydroxylamine
CID 141370272
1-[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethanol
CID 76618478
[1-[3-[1-(4,6-difluoro-1-methylindazol-5-yl)ethyl]imidazo[1,2-b]pyridazin-6-yl]ethylideneamino]urea
CID 78153614
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-(4,6-difluoro-1H-indazol-5-yl)ethyl]-6-(1-methylpyrazol-4-yl)imidazo[1,2-b]pyridazine
CID 69077400
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
(NE)-N-[1-[5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethylidene]hydroxylamine
CID 82534296

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C/C(=N\O)c1ccc2nnc([C@H](C)c3c(F)cc4ncc(-c5cnn(C)c5)cc4c3F)n2n1.
What is the InChIKey of (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?
The InChIKey is OQVMGUPDTGKGSF-KOWPVSJFSA-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/h4-11,33H,1-3H3/b30-12+/t11-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 448.44 g/mol, XLogP of 3.70, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 140622872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).