4-chloro-5-[[1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]amino]-2-methylpyridazin-3-one

C17H19ClF2N4O — CID 121476433

IUPAC4-chloro-5-[[1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]amino]-2-methylpyridazin-3-one
SMILESCn1ncc(NC2CCCN(Cc3c(F)cccc3F)C2)c(Cl)c1=O
InChIInChI=1S/C17H19ClF2N4O/c1-23-17(25)16(18)15(8-21-23)22-11-4-3-7-24(9-11)10-12-13(19)5-2-6-14(12)20/h2,5-6,8,11,22H,3-4,7,9-10H2,1H3
InChIKeyJEJJCYAHCAGGCG-UHFFFAOYSA-N
MW368.82 g/mol
LogP2.79
Rot. Bonds4

About 4-chloro-5-[[1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]amino]-2-methylpyridazin-3-one

4-chloro-5-[[1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]amino]-2-methylpyridazin-3-one (PubChem CID 121476433) has the molecular formula C17H19ClF2N4O and a molecular weight of 368.82 g/mol. Its IUPAC name is 4-chloro-5-[[1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]amino]-2-methylpyridazin-3-one.

Molecular Properties

Compound Name4-chloro-5-[[1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]amino]-2-methylpyridazin-3-one
PubChem CID121476433
Molecular FormulaC17H19ClF2N4O
Molecular Weight368.82 g/mol
Exact Mass368.12
IUPAC Name4-chloro-5-[[1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]amino]-2-methylpyridazin-3-one
SMILESCn1ncc(NC2CCCN(Cc3c(F)cccc3F)C2)c(Cl)c1=O
InChIInChI=1S/C17H19ClF2N4O/c1-23-17(25)16(18)15(8-21-23)22-11-4-3-7-24(9-11)10-12-13(19)5-2-6-14(12)20/h2,5-6,8,11,22H,3-4,7,9-10H2,1H3
InChIKeyJEJJCYAHCAGGCG-UHFFFAOYSA-N
XLogP2.79
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.82
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-[[1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]amino]-2-methylpyridazin-3-one?
The IUPAC name of 4-chloro-5-[[1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]amino]-2-methylpyridazin-3-one (CID 121476433) is 4-chloro-5-[[1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]amino]-2-methylpyridazin-3-one.
What is the SMILES notation for 4-chloro-5-[[1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]amino]-2-methylpyridazin-3-one?
The canonical SMILES for 4-chloro-5-[[1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]amino]-2-methylpyridazin-3-one is Cn1ncc(NC2CCCN(Cc3c(F)cccc3F)C2)c(Cl)c1=O.
What is the InChIKey of 4-chloro-5-[[1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]amino]-2-methylpyridazin-3-one?
The InChIKey is JEJJCYAHCAGGCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClF2N4O/c1-23-17(25)16(18)15(8-21-23)22-11-4-3-7-24(9-11)10-12-13(19)5-2-6-14(12)20/h2,5-6,8,11,22H,3-4,7,9-10H2,1H3.
What are the key properties of 4-chloro-5-[[1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]amino]-2-methylpyridazin-3-one?
4-chloro-5-[[1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]amino]-2-methylpyridazin-3-one has a molecular weight of 368.82 g/mol, XLogP of 2.79, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-[[1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]amino]-2-methylpyridazin-3-one is sourced from PubChem (CID 121476433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).