4-chloro-2-[(4S)-1-(2-fluorophenyl)-2-oxopiperidin-4-yl]-5-[[(3R)-oxan-3-yl]methylamino]pyridazin-3-one

C21H24ClFN4O3 — CID 168964102

IUPAC4-chloro-2-[(4S)-1-(2-fluorophenyl)-2-oxopiperidin-4-yl]-5-[[(3R)-oxan-3-yl]methylamino]pyridazin-3-one
SMILESO=C1C[C@@H](n2ncc(NC[C@H]3CCCOC3)c(Cl)c2=O)CCN1c1ccccc1F
InChIInChI=1S/C21H24ClFN4O3/c22-20-17(24-11-14-4-3-9-30-13-14)12-25-27(21(20)29)15-7-8-26(19(28)10-15)18-6-2-1-5-16(18)23/h1-2,5-6,12,14-15,24H,3-4,7-11,13H2/t14-,15+/m1/s1
InChIKeyNOJPCZKFOIEAAB-CABCVRRESA-N
MW434.90 g/mol
LogP3.24
Rot. Bonds5

About 4-chloro-2-[(4S)-1-(2-fluorophenyl)-2-oxopiperidin-4-yl]-5-[[(3R)-oxan-3-yl]methylamino]pyridazin-3-one

4-chloro-2-[(4S)-1-(2-fluorophenyl)-2-oxopiperidin-4-yl]-5-[[(3R)-oxan-3-yl]methylamino]pyridazin-3-one (PubChem CID 168964102) has the molecular formula C21H24ClFN4O3 and a molecular weight of 434.90 g/mol. Its IUPAC name is 4-chloro-2-[(4S)-1-(2-fluorophenyl)-2-oxopiperidin-4-yl]-5-[[(3R)-oxan-3-yl]methylamino]pyridazin-3-one.

Molecular Properties

Compound Name4-chloro-2-[(4S)-1-(2-fluorophenyl)-2-oxopiperidin-4-yl]-5-[[(3R)-oxan-3-yl]methylamino]pyridazin-3-one
PubChem CID168964102
Molecular FormulaC21H24ClFN4O3
Molecular Weight434.90 g/mol
Exact Mass434.15
IUPAC Name4-chloro-2-[(4S)-1-(2-fluorophenyl)-2-oxopiperidin-4-yl]-5-[[(3R)-oxan-3-yl]methylamino]pyridazin-3-one
SMILESO=C1C[C@@H](n2ncc(NC[C@H]3CCCOC3)c(Cl)c2=O)CCN1c1ccccc1F
InChIInChI=1S/C21H24ClFN4O3/c22-20-17(24-11-14-4-3-9-30-13-14)12-25-27(21(20)29)15-7-8-26(19(28)10-15)18-6-2-1-5-16(18)23/h1-2,5-6,12,14-15,24H,3-4,7-11,13H2/t14-,15+/m1/s1
InChIKeyNOJPCZKFOIEAAB-CABCVRRESA-N
XLogP3.24
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.90
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-chloro-2-[1-(2-methylphenyl)piperidin-4-yl]-5-[[(3R)-oxan-3-yl]methylamino]pyridazin-3-one
CID 168963482
4-chloro-2-[1-(3-fluoro-4-pyridinyl)piperidin-4-yl]-5-[[(3R)-oxan-3-yl]methylamino]pyridazin-3-one
CID 168964255
4-chloro-5-[[(3S)-oxan-3-yl]methylamino]-2-(1-phenylpiperidin-4-yl)pyridazin-3-one
CID 168963423
4-chloro-2-[1-(2,6-dimethylphenyl)piperidin-4-yl]-5-[[(3R)-oxan-3-yl]methylamino]pyridazin-3-one
CID 168963289
4-chloro-2-[1-(2,6-dimethylphenyl)piperidin-4-yl]-5-[[(3S)-oxan-3-yl]methylamino]pyridazin-3-one
CID 168963336
4-chloro-2-[1-(4-cyclopropylphenyl)sulfanylpiperidin-4-yl]-5-(oxan-3-ylmethylamino)pyridazin-3-one
CID 168963522
4-chloro-2-[1-[(1R)-1-(2,4-difluorophenyl)ethyl]piperidin-4-yl]-5-[[(3R)-oxan-3-yl]methylamino]pyridazin-3-one
CID 170116134
4-[4-[5-chloro-4-[[(3R)-oxan-3-yl]methylamino]-6-oxopyridazin-1-yl]piperidin-1-yl]sulfonyl-2-fluorobenzonitrile
CID 170106031
4-[4-[5-chloro-4-[[(3R)-oxan-3-yl]methylamino]-6-oxopyridazin-1-yl]piperidin-1-yl]benzonitrile
CID 168963290
4-[4-[5-chloro-4-(oxan-3-ylmethylamino)-6-oxopyridazin-1-yl]piperidin-1-yl]sulfanylbenzamide
CID 168963125
4-chloro-2-[4-[(R)-(6-fluoro-2-methyl-3-pyridinyl)-hydroxymethyl]cyclohexyl]-5-(oxan-3-ylmethylamino)pyridazin-3-one
CID 168964045
4-[5-chloro-4-[[(3S)-oxan-3-yl]methylamino]-6-oxopyridazin-1-yl]-N-(4-cyano-2-fluorophenyl)-N-methylpiperidine-1-sulfonamide
CID 168962983

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[(4S)-1-(2-fluorophenyl)-2-oxopiperidin-4-yl]-5-[[(3R)-oxan-3-yl]methylamino]pyridazin-3-one?
The IUPAC name of 4-chloro-2-[(4S)-1-(2-fluorophenyl)-2-oxopiperidin-4-yl]-5-[[(3R)-oxan-3-yl]methylamino]pyridazin-3-one (CID 168964102) is 4-chloro-2-[(4S)-1-(2-fluorophenyl)-2-oxopiperidin-4-yl]-5-[[(3R)-oxan-3-yl]methylamino]pyridazin-3-one.
What is the SMILES notation for 4-chloro-2-[(4S)-1-(2-fluorophenyl)-2-oxopiperidin-4-yl]-5-[[(3R)-oxan-3-yl]methylamino]pyridazin-3-one?
The canonical SMILES for 4-chloro-2-[(4S)-1-(2-fluorophenyl)-2-oxopiperidin-4-yl]-5-[[(3R)-oxan-3-yl]methylamino]pyridazin-3-one is O=C1C[C@@H](n2ncc(NC[C@H]3CCCOC3)c(Cl)c2=O)CCN1c1ccccc1F.
What is the InChIKey of 4-chloro-2-[(4S)-1-(2-fluorophenyl)-2-oxopiperidin-4-yl]-5-[[(3R)-oxan-3-yl]methylamino]pyridazin-3-one?
The InChIKey is NOJPCZKFOIEAAB-CABCVRRESA-N. The full InChI is InChI=1S/C21H24ClFN4O3/c22-20-17(24-11-14-4-3-9-30-13-14)12-25-27(21(20)29)15-7-8-26(19(28)10-15)18-6-2-1-5-16(18)23/h1-2,5-6,12,14-15,24H,3-4,7-11,13H2/t14-,15+/m1/s1.
What are the key properties of 4-chloro-2-[(4S)-1-(2-fluorophenyl)-2-oxopiperidin-4-yl]-5-[[(3R)-oxan-3-yl]methylamino]pyridazin-3-one?
4-chloro-2-[(4S)-1-(2-fluorophenyl)-2-oxopiperidin-4-yl]-5-[[(3R)-oxan-3-yl]methylamino]pyridazin-3-one has a molecular weight of 434.90 g/mol, XLogP of 3.24, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[(4S)-1-(2-fluorophenyl)-2-oxopiperidin-4-yl]-5-[[(3R)-oxan-3-yl]methylamino]pyridazin-3-one is sourced from PubChem (CID 168964102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).