2-[3-ethylsulfonyl-5-(methoxymethoxy)-2-pyridinyl]-7-(trifluoromethyl)phthalazin-1-one

C18H16F3N3O5S — CID 156641568

IUPAC2-[3-ethylsulfonyl-5-(methoxymethoxy)-2-pyridinyl]-7-(trifluoromethyl)phthalazin-1-one
SMILESCCS(=O)(=O)c1cc(OCOC)cnc1-n1ncc2ccc(C(F)(F)F)cc2c1=O
InChIInChI=1S/C18H16F3N3O5S/c1-3-30(26,27)15-7-13(29-10-28-2)9-22-16(15)24-17(25)14-6-12(18(19,20)21)5-4-11(14)8-23-24/h4-9H,3,10H2,1-2H3
InChIKeyRMACIINTRRBVIN-UHFFFAOYSA-N
MW443.40 g/mol
LogP2.58
Rot. Bonds6

About 2-[3-ethylsulfonyl-5-(methoxymethoxy)-2-pyridinyl]-7-(trifluoromethyl)phthalazin-1-one

2-[3-ethylsulfonyl-5-(methoxymethoxy)-2-pyridinyl]-7-(trifluoromethyl)phthalazin-1-one (PubChem CID 156641568) has the molecular formula C18H16F3N3O5S and a molecular weight of 443.40 g/mol. Its IUPAC name is 2-[3-ethylsulfonyl-5-(methoxymethoxy)-2-pyridinyl]-7-(trifluoromethyl)phthalazin-1-one.

Molecular Properties

Compound Name2-[3-ethylsulfonyl-5-(methoxymethoxy)-2-pyridinyl]-7-(trifluoromethyl)phthalazin-1-one
PubChem CID156641568
Molecular FormulaC18H16F3N3O5S
Molecular Weight443.40 g/mol
Exact Mass443.08
IUPAC Name2-[3-ethylsulfonyl-5-(methoxymethoxy)-2-pyridinyl]-7-(trifluoromethyl)phthalazin-1-one
SMILESCCS(=O)(=O)c1cc(OCOC)cnc1-n1ncc2ccc(C(F)(F)F)cc2c1=O
InChIInChI=1S/C18H16F3N3O5S/c1-3-30(26,27)15-7-13(29-10-28-2)9-22-16(15)24-17(25)14-6-12(18(19,20)21)5-4-11(14)8-23-24/h4-9H,3,10H2,1-2H3
InChIKeyRMACIINTRRBVIN-UHFFFAOYSA-N
XLogP2.58
TPSA100.38 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.40
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 2-[3-ethylsulfonyl-5-(methoxymethoxy)-2-pyridinyl]-7-(trifluoromethyl)phthalazin-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[5-(Difluoromethoxy)-3-ethylsulfonyl-2-pyridinyl]-7-(trifluoromethyl)phthalazin-1-one
CID 156095099
2-[3-Ethylsulfonyl-5-[3-(trifluoromethoxy)phenyl]-2-pyridinyl]-7-(trifluoromethyl)phthalazin-1-one
CID 156095122
2-[3-(S-ethyl-N-methylsulfonimidoyl)-5-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-pyridinyl]-7-(trifluoromethyl)phthalazin-1-one
CID 156095147
2-[5-(Cyclobutylmethoxy)-3-ethylsulfonyl-2-pyridinyl]-7-(trifluoromethyl)phthalazin-1-one
CID 156095149
2-[3-Ethylsulfonyl-5-(methylsulfanylmethoxy)-2-pyridinyl]-7-(trifluoromethyl)phthalazin-1-one
CID 156095278
2-[3-Ethylsulfonyl-5-(oxetan-3-yloxy)-2-pyridinyl]-7-(trifluoromethyl)phthalazin-1-one
CID 156095301
2-[3-(N,S-diethylsulfonimidoyl)-5-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-pyridinyl]-7-(trifluoromethyl)phthalazin-1-one
CID 156095312
2-[3-Ethylsulfonyl-5-(2-methylpropoxy)-2-pyridinyl]-7-(trifluoromethyl)phthalazin-1-one
CID 156095359
2-[3-Ethylsulfonyl-5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]-7-(trifluoromethyl)phthalazin-1-one
CID 156095367
2-Ethyl-2-[[5-ethylsulfonyl-6-[1-oxo-7-(trifluoromethyl)phthalazin-2-yl]-3-pyridinyl]oxy]butanenitrile
CID 156095424
2-(5-Ethoxy-3-ethylsulfonyl-2-pyridinyl)-7-(trifluoromethyl)phthalazin-1-one
CID 156095443
2-[3-Ethylsulfonyl-5-(2,2,3,3-tetrafluoropropoxy)-2-pyridinyl]-7-(trifluoromethyl)phthalazin-1-one
CID 156095453

Frequently Asked Questions

What is the IUPAC name of 2-[3-ethylsulfonyl-5-(methoxymethoxy)-2-pyridinyl]-7-(trifluoromethyl)phthalazin-1-one?
The IUPAC name of 2-[3-ethylsulfonyl-5-(methoxymethoxy)-2-pyridinyl]-7-(trifluoromethyl)phthalazin-1-one (CID 156641568) is 2-[3-ethylsulfonyl-5-(methoxymethoxy)-2-pyridinyl]-7-(trifluoromethyl)phthalazin-1-one.
What is the SMILES notation for 2-[3-ethylsulfonyl-5-(methoxymethoxy)-2-pyridinyl]-7-(trifluoromethyl)phthalazin-1-one?
The canonical SMILES for 2-[3-ethylsulfonyl-5-(methoxymethoxy)-2-pyridinyl]-7-(trifluoromethyl)phthalazin-1-one is CCS(=O)(=O)c1cc(OCOC)cnc1-n1ncc2ccc(C(F)(F)F)cc2c1=O.
What is the InChIKey of 2-[3-ethylsulfonyl-5-(methoxymethoxy)-2-pyridinyl]-7-(trifluoromethyl)phthalazin-1-one?
The InChIKey is RMACIINTRRBVIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3N3O5S/c1-3-30(26,27)15-7-13(29-10-28-2)9-22-16(15)24-17(25)14-6-12(18(19,20)21)5-4-11(14)8-23-24/h4-9H,3,10H2,1-2H3.
What are the key properties of 2-[3-ethylsulfonyl-5-(methoxymethoxy)-2-pyridinyl]-7-(trifluoromethyl)phthalazin-1-one?
2-[3-ethylsulfonyl-5-(methoxymethoxy)-2-pyridinyl]-7-(trifluoromethyl)phthalazin-1-one has a molecular weight of 443.40 g/mol, XLogP of 2.58, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-ethylsulfonyl-5-(methoxymethoxy)-2-pyridinyl]-7-(trifluoromethyl)phthalazin-1-one is sourced from PubChem (CID 156641568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).