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

C21H25ClF2N4O2 — CID 168963053

IUPAC4-chloro-2-[1-(3,5-difluorophenyl)piperidin-4-yl]-5-(oxan-3-ylmethylamino)pyridazin-3-one
SMILESO=c1c(Cl)c(NCC2CCCOC2)cnn1C1CCN(c2cc(F)cc(F)c2)CC1
InChIInChI=1S/C21H25ClF2N4O2/c22-20-19(25-11-14-2-1-7-30-13-14)12-26-28(21(20)29)17-3-5-27(6-4-17)18-9-15(23)8-16(24)10-18/h8-10,12,14,17,25H,1-7,11,13H2
InChIKeyLCABRPASPOOAJU-UHFFFAOYSA-N
MW438.91 g/mol
LogP3.85
Rot. Bonds5

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

4-chloro-2-[1-(3,5-difluorophenyl)piperidin-4-yl]-5-(oxan-3-ylmethylamino)pyridazin-3-one (PubChem CID 168963053) has the molecular formula C21H25ClF2N4O2 and a molecular weight of 438.91 g/mol. Its IUPAC name is 4-chloro-2-[1-(3,5-difluorophenyl)piperidin-4-yl]-5-(oxan-3-ylmethylamino)pyridazin-3-one.

Molecular Properties

Compound Name4-chloro-2-[1-(3,5-difluorophenyl)piperidin-4-yl]-5-(oxan-3-ylmethylamino)pyridazin-3-one
PubChem CID168963053
Molecular FormulaC21H25ClF2N4O2
Molecular Weight438.91 g/mol
Exact Mass438.16
IUPAC Name4-chloro-2-[1-(3,5-difluorophenyl)piperidin-4-yl]-5-(oxan-3-ylmethylamino)pyridazin-3-one
SMILESO=c1c(Cl)c(NCC2CCCOC2)cnn1C1CCN(c2cc(F)cc(F)c2)CC1
InChIInChI=1S/C21H25ClF2N4O2/c22-20-19(25-11-14-2-1-7-30-13-14)12-26-28(21(20)29)17-3-5-27(6-4-17)18-9-15(23)8-16(24)10-18/h8-10,12,14,17,25H,1-7,11,13H2
InChIKeyLCABRPASPOOAJU-UHFFFAOYSA-N
XLogP3.85
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.91
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[1-(3,5-difluorophenyl)piperidin-4-yl]-5-(oxan-3-ylmethylamino)pyridazin-3-one?
The IUPAC name of 4-chloro-2-[1-(3,5-difluorophenyl)piperidin-4-yl]-5-(oxan-3-ylmethylamino)pyridazin-3-one (CID 168963053) is 4-chloro-2-[1-(3,5-difluorophenyl)piperidin-4-yl]-5-(oxan-3-ylmethylamino)pyridazin-3-one.
What is the SMILES notation for 4-chloro-2-[1-(3,5-difluorophenyl)piperidin-4-yl]-5-(oxan-3-ylmethylamino)pyridazin-3-one?
The canonical SMILES for 4-chloro-2-[1-(3,5-difluorophenyl)piperidin-4-yl]-5-(oxan-3-ylmethylamino)pyridazin-3-one is O=c1c(Cl)c(NCC2CCCOC2)cnn1C1CCN(c2cc(F)cc(F)c2)CC1.
What is the InChIKey of 4-chloro-2-[1-(3,5-difluorophenyl)piperidin-4-yl]-5-(oxan-3-ylmethylamino)pyridazin-3-one?
The InChIKey is LCABRPASPOOAJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClF2N4O2/c22-20-19(25-11-14-2-1-7-30-13-14)12-26-28(21(20)29)17-3-5-27(6-4-17)18-9-15(23)8-16(24)10-18/h8-10,12,14,17,25H,1-7,11,13H2.
What are the key properties of 4-chloro-2-[1-(3,5-difluorophenyl)piperidin-4-yl]-5-(oxan-3-ylmethylamino)pyridazin-3-one?
4-chloro-2-[1-(3,5-difluorophenyl)piperidin-4-yl]-5-(oxan-3-ylmethylamino)pyridazin-3-one has a molecular weight of 438.91 g/mol, XLogP of 3.85, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[1-(3,5-difluorophenyl)piperidin-4-yl]-5-(oxan-3-ylmethylamino)pyridazin-3-one is sourced from PubChem (CID 168963053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).