4-chloro-5-[[1-[[3-(difluoromethoxy)phenyl]methyl]piperidin-3-yl]amino]-2-methylpyridazin-3-one

C18H21ClF2N4O2 — CID 121476450

IUPAC4-chloro-5-[[1-[[3-(difluoromethoxy)phenyl]methyl]piperidin-3-yl]amino]-2-methylpyridazin-3-one
SMILESCn1ncc(NC2CCCN(Cc3cccc(OC(F)F)c3)C2)c(Cl)c1=O
InChIInChI=1S/C18H21ClF2N4O2/c1-24-17(26)16(19)15(9-22-24)23-13-5-3-7-25(11-13)10-12-4-2-6-14(8-12)27-18(20)21/h2,4,6,8-9,13,18,23H,3,5,7,10-11H2,1H3
InChIKeyUQCACBFVZZOFTO-UHFFFAOYSA-N
MW398.84 g/mol
LogP3.11
Rot. Bonds6

About 4-chloro-5-[[1-[[3-(difluoromethoxy)phenyl]methyl]piperidin-3-yl]amino]-2-methylpyridazin-3-one

4-chloro-5-[[1-[[3-(difluoromethoxy)phenyl]methyl]piperidin-3-yl]amino]-2-methylpyridazin-3-one (PubChem CID 121476450) has the molecular formula C18H21ClF2N4O2 and a molecular weight of 398.84 g/mol. Its IUPAC name is 4-chloro-5-[[1-[[3-(difluoromethoxy)phenyl]methyl]piperidin-3-yl]amino]-2-methylpyridazin-3-one.

Molecular Properties

Compound Name4-chloro-5-[[1-[[3-(difluoromethoxy)phenyl]methyl]piperidin-3-yl]amino]-2-methylpyridazin-3-one
PubChem CID121476450
Molecular FormulaC18H21ClF2N4O2
Molecular Weight398.84 g/mol
Exact Mass398.13
IUPAC Name4-chloro-5-[[1-[[3-(difluoromethoxy)phenyl]methyl]piperidin-3-yl]amino]-2-methylpyridazin-3-one
SMILESCn1ncc(NC2CCCN(Cc3cccc(OC(F)F)c3)C2)c(Cl)c1=O
InChIInChI=1S/C18H21ClF2N4O2/c1-24-17(26)16(19)15(9-22-24)23-13-5-3-7-25(11-13)10-12-4-2-6-14(8-12)27-18(20)21/h2,4,6,8-9,13,18,23H,3,5,7,10-11H2,1H3
InChIKeyUQCACBFVZZOFTO-UHFFFAOYSA-N
XLogP3.11
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.84
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-[[1-[[3-(difluoromethoxy)phenyl]methyl]piperidin-3-yl]amino]-2-methylpyridazin-3-one?
The IUPAC name of 4-chloro-5-[[1-[[3-(difluoromethoxy)phenyl]methyl]piperidin-3-yl]amino]-2-methylpyridazin-3-one (CID 121476450) is 4-chloro-5-[[1-[[3-(difluoromethoxy)phenyl]methyl]piperidin-3-yl]amino]-2-methylpyridazin-3-one.
What is the SMILES notation for 4-chloro-5-[[1-[[3-(difluoromethoxy)phenyl]methyl]piperidin-3-yl]amino]-2-methylpyridazin-3-one?
The canonical SMILES for 4-chloro-5-[[1-[[3-(difluoromethoxy)phenyl]methyl]piperidin-3-yl]amino]-2-methylpyridazin-3-one is Cn1ncc(NC2CCCN(Cc3cccc(OC(F)F)c3)C2)c(Cl)c1=O.
What is the InChIKey of 4-chloro-5-[[1-[[3-(difluoromethoxy)phenyl]methyl]piperidin-3-yl]amino]-2-methylpyridazin-3-one?
The InChIKey is UQCACBFVZZOFTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClF2N4O2/c1-24-17(26)16(19)15(9-22-24)23-13-5-3-7-25(11-13)10-12-4-2-6-14(8-12)27-18(20)21/h2,4,6,8-9,13,18,23H,3,5,7,10-11H2,1H3.
What are the key properties of 4-chloro-5-[[1-[[3-(difluoromethoxy)phenyl]methyl]piperidin-3-yl]amino]-2-methylpyridazin-3-one?
4-chloro-5-[[1-[[3-(difluoromethoxy)phenyl]methyl]piperidin-3-yl]amino]-2-methylpyridazin-3-one has a molecular weight of 398.84 g/mol, XLogP of 3.11, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-[[1-[[3-(difluoromethoxy)phenyl]methyl]piperidin-3-yl]amino]-2-methylpyridazin-3-one is sourced from PubChem (CID 121476450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).