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

C23H29ClF2N4O2 — CID 170116134

IUPAC4-chloro-2-[1-[(1R)-1-(2,4-difluorophenyl)ethyl]piperidin-4-yl]-5-[[(3R)-oxan-3-yl]methylamino]pyridazin-3-one
SMILESC[C@H](c1ccc(F)cc1F)N1CCC(n2ncc(NC[C@H]3CCCOC3)c(Cl)c2=O)CC1
InChIInChI=1S/C23H29ClF2N4O2/c1-15(19-5-4-17(25)11-20(19)26)29-8-6-18(7-9-29)30-23(31)22(24)21(13-28-30)27-12-16-3-2-10-32-14-16/h4-5,11,13,15-16,18,27H,2-3,6-10,12,14H2,1H3/t15-,16-/m1/s1
InChIKeyFTDKIVZPTFSHDW-HZPDHXFCSA-N
MW466.96 g/mol
LogP4.41
Rot. Bonds6

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

4-chloro-2-[1-[(1R)-1-(2,4-difluorophenyl)ethyl]piperidin-4-yl]-5-[[(3R)-oxan-3-yl]methylamino]pyridazin-3-one (PubChem CID 170116134) has the molecular formula C23H29ClF2N4O2 and a molecular weight of 466.96 g/mol. Its IUPAC name is 4-chloro-2-[1-[(1R)-1-(2,4-difluorophenyl)ethyl]piperidin-4-yl]-5-[[(3R)-oxan-3-yl]methylamino]pyridazin-3-one.

Molecular Properties

Compound Name4-chloro-2-[1-[(1R)-1-(2,4-difluorophenyl)ethyl]piperidin-4-yl]-5-[[(3R)-oxan-3-yl]methylamino]pyridazin-3-one
PubChem CID170116134
Molecular FormulaC23H29ClF2N4O2
Molecular Weight466.96 g/mol
Exact Mass466.19
IUPAC Name4-chloro-2-[1-[(1R)-1-(2,4-difluorophenyl)ethyl]piperidin-4-yl]-5-[[(3R)-oxan-3-yl]methylamino]pyridazin-3-one
SMILESC[C@H](c1ccc(F)cc1F)N1CCC(n2ncc(NC[C@H]3CCCOC3)c(Cl)c2=O)CC1
InChIInChI=1S/C23H29ClF2N4O2/c1-15(19-5-4-17(25)11-20(19)26)29-8-6-18(7-9-29)30-23(31)22(24)21(13-28-30)27-12-16-3-2-10-32-14-16/h4-5,11,13,15-16,18,27H,2-3,6-10,12,14H2,1H3/t15-,16-/m1/s1
InChIKeyFTDKIVZPTFSHDW-HZPDHXFCSA-N
XLogP4.41
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.96
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-chloro-2-[1-[(1R)-1-(2,4-difluorophenyl)ethyl]piperidin-4-yl]-5-[[(3R)-oxan-3-yl]methylamino]pyridazin-3-one with MolForge

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Related Compounds

4-chloro-2-[1-(3-fluoro-4-pyridinyl)piperidin-4-yl]-5-[[(3R)-oxan-3-yl]methylamino]pyridazin-3-one
CID 168964255
4-chloro-2-[4-[(R)-(6-fluoro-2-methyl-3-pyridinyl)-hydroxymethyl]cyclohexyl]-5-(oxan-3-ylmethylamino)pyridazin-3-one
CID 168964045
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-(2-methylphenyl)piperidin-4-yl]-5-[[(3R)-oxan-3-yl]methylamino]pyridazin-3-one
CID 168963482
4-[4-[5-chloro-4-[[(3R)-oxan-3-yl]methylamino]-6-oxopyridazin-1-yl]piperidin-1-yl]sulfonyl-2-fluorobenzonitrile
CID 170106031
4-chloro-2-[(4S)-1-(2-fluorophenyl)-2-oxopiperidin-4-yl]-5-[[(3R)-oxan-3-yl]methylamino]pyridazin-3-one
CID 168964102
4-chloro-2-[1-(4-cyclopropylphenyl)sulfanylpiperidin-4-yl]-5-(oxan-3-ylmethylamino)pyridazin-3-one
CID 168963522
4-[4-[5-chloro-4-[[(3R)-oxan-3-yl]methylamino]-6-oxopyridazin-1-yl]piperidin-1-yl]benzonitrile
CID 168963290
4-[5-chloro-4-[[(3S)-oxan-3-yl]methylamino]-6-oxopyridazin-1-yl]-N-(4-cyano-2-fluorophenyl)-N-methylpiperidine-1-sulfonamide
CID 168962983
4-[5-chloro-4-[[(3R)-oxan-3-yl]methylamino]-6-oxopyridazin-1-yl]-N-[2-(dimethylamino)ethyl]piperidine-1-carboxamide
CID 168964260

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[1-[(1R)-1-(2,4-difluorophenyl)ethyl]piperidin-4-yl]-5-[[(3R)-oxan-3-yl]methylamino]pyridazin-3-one?
The IUPAC name of 4-chloro-2-[1-[(1R)-1-(2,4-difluorophenyl)ethyl]piperidin-4-yl]-5-[[(3R)-oxan-3-yl]methylamino]pyridazin-3-one (CID 170116134) is 4-chloro-2-[1-[(1R)-1-(2,4-difluorophenyl)ethyl]piperidin-4-yl]-5-[[(3R)-oxan-3-yl]methylamino]pyridazin-3-one.
What is the SMILES notation for 4-chloro-2-[1-[(1R)-1-(2,4-difluorophenyl)ethyl]piperidin-4-yl]-5-[[(3R)-oxan-3-yl]methylamino]pyridazin-3-one?
The canonical SMILES for 4-chloro-2-[1-[(1R)-1-(2,4-difluorophenyl)ethyl]piperidin-4-yl]-5-[[(3R)-oxan-3-yl]methylamino]pyridazin-3-one is C[C@H](c1ccc(F)cc1F)N1CCC(n2ncc(NC[C@H]3CCCOC3)c(Cl)c2=O)CC1.
What is the InChIKey of 4-chloro-2-[1-[(1R)-1-(2,4-difluorophenyl)ethyl]piperidin-4-yl]-5-[[(3R)-oxan-3-yl]methylamino]pyridazin-3-one?
The InChIKey is FTDKIVZPTFSHDW-HZPDHXFCSA-N. The full InChI is InChI=1S/C23H29ClF2N4O2/c1-15(19-5-4-17(25)11-20(19)26)29-8-6-18(7-9-29)30-23(31)22(24)21(13-28-30)27-12-16-3-2-10-32-14-16/h4-5,11,13,15-16,18,27H,2-3,6-10,12,14H2,1H3/t15-,16-/m1/s1.
What are the key properties of 4-chloro-2-[1-[(1R)-1-(2,4-difluorophenyl)ethyl]piperidin-4-yl]-5-[[(3R)-oxan-3-yl]methylamino]pyridazin-3-one?
4-chloro-2-[1-[(1R)-1-(2,4-difluorophenyl)ethyl]piperidin-4-yl]-5-[[(3R)-oxan-3-yl]methylamino]pyridazin-3-one has a molecular weight of 466.96 g/mol, XLogP of 4.41, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[1-[(1R)-1-(2,4-difluorophenyl)ethyl]piperidin-4-yl]-5-[[(3R)-oxan-3-yl]methylamino]pyridazin-3-one is sourced from PubChem (CID 170116134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).