4-chloro-2-(2,4-difluorophenyl)-5-[[(3R)-1-phenylpyrrolidin-3-yl]methylamino]pyridazin-3-one

C21H19ClF2N4O — CID 94414792

IUPAC4-chloro-2-(2,4-difluorophenyl)-5-[[(3R)-1-phenylpyrrolidin-3-yl]methylamino]pyridazin-3-one
SMILESO=c1c(Cl)c(NC[C@H]2CCN(c3ccccc3)C2)cnn1-c1ccc(F)cc1F
InChIInChI=1S/C21H19ClF2N4O/c22-20-18(12-26-28(21(20)29)19-7-6-15(23)10-17(19)24)25-11-14-8-9-27(13-14)16-4-2-1-3-5-16/h1-7,10,12,14,25H,8-9,11,13H2/t14-/m1/s1
InChIKeyCWODFCFGHRMJGK-CQSZACIVSA-N
MW416.86 g/mol
LogP4.10
Rot. Bonds5

About 4-chloro-2-(2,4-difluorophenyl)-5-[[(3R)-1-phenylpyrrolidin-3-yl]methylamino]pyridazin-3-one

4-chloro-2-(2,4-difluorophenyl)-5-[[(3R)-1-phenylpyrrolidin-3-yl]methylamino]pyridazin-3-one (PubChem CID 94414792) has the molecular formula C21H19ClF2N4O and a molecular weight of 416.86 g/mol. Its IUPAC name is 4-chloro-2-(2,4-difluorophenyl)-5-[[(3R)-1-phenylpyrrolidin-3-yl]methylamino]pyridazin-3-one.

Molecular Properties

Compound Name4-chloro-2-(2,4-difluorophenyl)-5-[[(3R)-1-phenylpyrrolidin-3-yl]methylamino]pyridazin-3-one
PubChem CID94414792
Molecular FormulaC21H19ClF2N4O
Molecular Weight416.86 g/mol
Exact Mass416.12
IUPAC Name4-chloro-2-(2,4-difluorophenyl)-5-[[(3R)-1-phenylpyrrolidin-3-yl]methylamino]pyridazin-3-one
SMILESO=c1c(Cl)c(NC[C@H]2CCN(c3ccccc3)C2)cnn1-c1ccc(F)cc1F
InChIInChI=1S/C21H19ClF2N4O/c22-20-18(12-26-28(21(20)29)19-7-6-15(23)10-17(19)24)25-11-14-8-9-27(13-14)16-4-2-1-3-5-16/h1-7,10,12,14,25H,8-9,11,13H2/t14-/m1/s1
InChIKeyCWODFCFGHRMJGK-CQSZACIVSA-N
XLogP4.10
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.86
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-chloro-2-(2,4-difluorophenyl)-5-[(2-oxo-1-phenylpyrrolidin-3-yl)amino]pyridazin-3-one
CID 133296397
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-[[1-(4-methylphenyl)-2-oxopyrrolidin-3-yl]amino]pyridazin-3-one
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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
4-chloro-2-(2,4-difluorophenyl)-5-[(4-methylsulfonylphenyl)methylamino]pyridazin-3-one
CID 60502921
4-chloro-2-(2,4-difluorophenyl)-5-[[1-(2-hydroxycyclohexyl)piperidin-4-yl]amino]pyridazin-3-one
CID 133376491
4-chloro-2-(2,4-difluorophenyl)-5-[[(4S)-8-fluoro-3,4-dihydro-2H-thiochromen-4-yl]amino]pyridazin-3-one
CID 97079097
4-chloro-2-(2,4-difluorophenyl)-5-[[2-(3-methylpyrazol-1-yl)phenyl]methylamino]pyridazin-3-one
CID 133375445
4-chloro-2-(2,4-difluorophenyl)-5-[(3-morpholin-4-ylthiolan-3-yl)methylamino]pyridazin-3-one
CID 55827216
4-chloro-2-(2,4-difluorophenyl)-5-[(3R)-3-hydroxypiperidin-1-yl]pyridazin-3-one
CID 94174563
4-chloro-2-(2,4-difluorophenyl)-5-[(2,2,5,5-tetramethyloxolan-3-yl)amino]pyridazin-3-one
CID 133439464

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(2,4-difluorophenyl)-5-[[(3R)-1-phenylpyrrolidin-3-yl]methylamino]pyridazin-3-one?
The IUPAC name of 4-chloro-2-(2,4-difluorophenyl)-5-[[(3R)-1-phenylpyrrolidin-3-yl]methylamino]pyridazin-3-one (CID 94414792) is 4-chloro-2-(2,4-difluorophenyl)-5-[[(3R)-1-phenylpyrrolidin-3-yl]methylamino]pyridazin-3-one.
What is the SMILES notation for 4-chloro-2-(2,4-difluorophenyl)-5-[[(3R)-1-phenylpyrrolidin-3-yl]methylamino]pyridazin-3-one?
The canonical SMILES for 4-chloro-2-(2,4-difluorophenyl)-5-[[(3R)-1-phenylpyrrolidin-3-yl]methylamino]pyridazin-3-one is O=c1c(Cl)c(NC[C@H]2CCN(c3ccccc3)C2)cnn1-c1ccc(F)cc1F.
What is the InChIKey of 4-chloro-2-(2,4-difluorophenyl)-5-[[(3R)-1-phenylpyrrolidin-3-yl]methylamino]pyridazin-3-one?
The InChIKey is CWODFCFGHRMJGK-CQSZACIVSA-N. The full InChI is InChI=1S/C21H19ClF2N4O/c22-20-18(12-26-28(21(20)29)19-7-6-15(23)10-17(19)24)25-11-14-8-9-27(13-14)16-4-2-1-3-5-16/h1-7,10,12,14,25H,8-9,11,13H2/t14-/m1/s1.
What are the key properties of 4-chloro-2-(2,4-difluorophenyl)-5-[[(3R)-1-phenylpyrrolidin-3-yl]methylamino]pyridazin-3-one?
4-chloro-2-(2,4-difluorophenyl)-5-[[(3R)-1-phenylpyrrolidin-3-yl]methylamino]pyridazin-3-one has a molecular weight of 416.86 g/mol, XLogP of 4.10, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(2,4-difluorophenyl)-5-[[(3R)-1-phenylpyrrolidin-3-yl]methylamino]pyridazin-3-one is sourced from PubChem (CID 94414792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).