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'}

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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).