4-chloro-2-(2,4-difluorophenyl)-5-[(3-morpholin-4-ylthiolan-3-yl)methylamino]pyridazin-3-one

C19H21ClF2N4O2S — CID 55827216

IUPAC4-chloro-2-(2,4-difluorophenyl)-5-[(3-morpholin-4-ylthiolan-3-yl)methylamino]pyridazin-3-one
SMILESO=c1c(Cl)c(NCC2(N3CCOCC3)CCSC2)cnn1-c1ccc(F)cc1F
InChIInChI=1S/C19H21ClF2N4O2S/c20-17-15(10-24-26(18(17)27)16-2-1-13(21)9-14(16)22)23-11-19(3-8-29-12-19)25-4-6-28-7-5-25/h1-2,9-10,23H,3-8,11-12H2
InChIKeyROPGWVIJQHZABQ-UHFFFAOYSA-N
MW442.92 g/mol
LogP2.78
Rot. Bonds5

About 4-chloro-2-(2,4-difluorophenyl)-5-[(3-morpholin-4-ylthiolan-3-yl)methylamino]pyridazin-3-one

4-chloro-2-(2,4-difluorophenyl)-5-[(3-morpholin-4-ylthiolan-3-yl)methylamino]pyridazin-3-one (PubChem CID 55827216) has the molecular formula C19H21ClF2N4O2S and a molecular weight of 442.92 g/mol. Its IUPAC name is 4-chloro-2-(2,4-difluorophenyl)-5-[(3-morpholin-4-ylthiolan-3-yl)methylamino]pyridazin-3-one.

Molecular Properties

Compound Name4-chloro-2-(2,4-difluorophenyl)-5-[(3-morpholin-4-ylthiolan-3-yl)methylamino]pyridazin-3-one
PubChem CID55827216
Molecular FormulaC19H21ClF2N4O2S
Molecular Weight442.92 g/mol
Exact Mass442.10
IUPAC Name4-chloro-2-(2,4-difluorophenyl)-5-[(3-morpholin-4-ylthiolan-3-yl)methylamino]pyridazin-3-one
SMILESO=c1c(Cl)c(NCC2(N3CCOCC3)CCSC2)cnn1-c1ccc(F)cc1F
InChIInChI=1S/C19H21ClF2N4O2S/c20-17-15(10-24-26(18(17)27)16-2-1-13(21)9-14(16)22)23-11-19(3-8-29-12-19)25-4-6-28-7-5-25/h1-2,9-10,23H,3-8,11-12H2
InChIKeyROPGWVIJQHZABQ-UHFFFAOYSA-N
XLogP2.78
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.92
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-chloro-2-(4-chlorophenyl)-5-[(3-morpholin-4-ylthiolan-3-yl)methylamino]pyridazin-3-one
CID 60502593
5-fluoro-2-[(3-morpholin-4-ylthiolan-3-yl)methylamino]benzonitrile
CID 56786379
4-chloro-2-(2,4-difluorophenyl)-5-[(4-methylsulfonylphenyl)methylamino]pyridazin-3-one
CID 60502921
4-chloro-2-(2,4-difluorophenyl)-5-[[(3R)-1-phenylpyrrolidin-3-yl]methylamino]pyridazin-3-one
CID 94414792
4-chloro-2-(2,4-difluorophenyl)-5-[4-(morpholine-4-carbonyl)piperazin-1-yl]pyridazin-3-one
CID 55832806
4-chloro-2-(2,4-difluorophenyl)-5-[[(2R)-2,3-dihydro-1-benzofuran-2-yl]methylamino]pyridazin-3-one
CID 97016984
4-chloro-2-(2,4-difluorophenyl)-5-[(2,2,5,5-tetramethyloxolan-3-yl)amino]pyridazin-3-one
CID 133439464
4-chloro-2-(2,4-difluorophenyl)-5-[[2-hydroxy-2-(1-methylpyrazol-4-yl)ethyl]amino]pyridazin-3-one
CID 133323503
4-chloro-5-[(2-cyclopentyloxy-3-pyridinyl)methylamino]-2-(2,4-difluorophenyl)pyridazin-3-one
CID 60502435
4-[[5-chloro-1-(2,4-difluorophenyl)-6-oxopyridazin-4-yl]amino]-4-methylpentanoic acid
CID 122059167
2,6-difluoro-N-[[(3S)-3-morpholin-4-ylthiolan-3-yl]methyl]benzamide
CID 94667443
4-chloro-2-(2,4-difluorophenyl)-5-[[1-(4-methylphenyl)-2-oxopyrrolidin-3-yl]amino]pyridazin-3-one
CID 133353923

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(2,4-difluorophenyl)-5-[(3-morpholin-4-ylthiolan-3-yl)methylamino]pyridazin-3-one?
The IUPAC name of 4-chloro-2-(2,4-difluorophenyl)-5-[(3-morpholin-4-ylthiolan-3-yl)methylamino]pyridazin-3-one (CID 55827216) is 4-chloro-2-(2,4-difluorophenyl)-5-[(3-morpholin-4-ylthiolan-3-yl)methylamino]pyridazin-3-one.
What is the SMILES notation for 4-chloro-2-(2,4-difluorophenyl)-5-[(3-morpholin-4-ylthiolan-3-yl)methylamino]pyridazin-3-one?
The canonical SMILES for 4-chloro-2-(2,4-difluorophenyl)-5-[(3-morpholin-4-ylthiolan-3-yl)methylamino]pyridazin-3-one is O=c1c(Cl)c(NCC2(N3CCOCC3)CCSC2)cnn1-c1ccc(F)cc1F.
What is the InChIKey of 4-chloro-2-(2,4-difluorophenyl)-5-[(3-morpholin-4-ylthiolan-3-yl)methylamino]pyridazin-3-one?
The InChIKey is ROPGWVIJQHZABQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClF2N4O2S/c20-17-15(10-24-26(18(17)27)16-2-1-13(21)9-14(16)22)23-11-19(3-8-29-12-19)25-4-6-28-7-5-25/h1-2,9-10,23H,3-8,11-12H2.
What are the key properties of 4-chloro-2-(2,4-difluorophenyl)-5-[(3-morpholin-4-ylthiolan-3-yl)methylamino]pyridazin-3-one?
4-chloro-2-(2,4-difluorophenyl)-5-[(3-morpholin-4-ylthiolan-3-yl)methylamino]pyridazin-3-one has a molecular weight of 442.92 g/mol, XLogP of 2.78, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(2,4-difluorophenyl)-5-[(3-morpholin-4-ylthiolan-3-yl)methylamino]pyridazin-3-one is sourced from PubChem (CID 55827216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).