2-[3-ethylsulfonyl-5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]-4-methyl-7-(trifluoromethyl)phthalazin-1-one

C24H17F6N3O4S — CID 156641607

IUPAC2-[3-ethylsulfonyl-5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]-4-methyl-7-(trifluoromethyl)phthalazin-1-one
SMILESCCS(=O)(=O)c1cc(-c2ccc(OC(F)(F)F)cc2)cnc1-n1nc(C)c2ccc(C(F)(F)F)cc2c1=O
InChIInChI=1S/C24H17F6N3O4S/c1-3-38(35,36)20-10-15(14-4-7-17(8-5-14)37-24(28,29)30)12-31-21(20)33-22(34)19-11-16(23(25,26)27)6-9-18(19)13(2)32-33/h4-12H,3H2,1-2H3
InChIKeyBYDWEPMWMXPQRN-UHFFFAOYSA-N
MW557.47 g/mol
LogP5.47
Rot. Bonds5

About 2-[3-ethylsulfonyl-5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]-4-methyl-7-(trifluoromethyl)phthalazin-1-one

2-[3-ethylsulfonyl-5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]-4-methyl-7-(trifluoromethyl)phthalazin-1-one (PubChem CID 156641607) has the molecular formula C24H17F6N3O4S and a molecular weight of 557.47 g/mol. Its IUPAC name is 2-[3-ethylsulfonyl-5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]-4-methyl-7-(trifluoromethyl)phthalazin-1-one.

Molecular Properties

Compound Name2-[3-ethylsulfonyl-5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]-4-methyl-7-(trifluoromethyl)phthalazin-1-one
PubChem CID156641607
Molecular FormulaC24H17F6N3O4S
Molecular Weight557.47 g/mol
Exact Mass557.08
IUPAC Name2-[3-ethylsulfonyl-5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]-4-methyl-7-(trifluoromethyl)phthalazin-1-one
SMILESCCS(=O)(=O)c1cc(-c2ccc(OC(F)(F)F)cc2)cnc1-n1nc(C)c2ccc(C(F)(F)F)cc2c1=O
InChIInChI=1S/C24H17F6N3O4S/c1-3-38(35,36)20-10-15(14-4-7-17(8-5-14)37-24(28,29)30)12-31-21(20)33-22(34)19-11-16(23(25,26)27)6-9-18(19)13(2)32-33/h4-12H,3H2,1-2H3
InChIKeyBYDWEPMWMXPQRN-UHFFFAOYSA-N
XLogP5.47
TPSA91.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.47
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[3-ethylsulfonyl-5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]-4-methyl-7-(trifluoromethyl)phthalazin-1-one?
The IUPAC name of 2-[3-ethylsulfonyl-5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]-4-methyl-7-(trifluoromethyl)phthalazin-1-one (CID 156641607) is 2-[3-ethylsulfonyl-5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]-4-methyl-7-(trifluoromethyl)phthalazin-1-one.
What is the SMILES notation for 2-[3-ethylsulfonyl-5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]-4-methyl-7-(trifluoromethyl)phthalazin-1-one?
The canonical SMILES for 2-[3-ethylsulfonyl-5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]-4-methyl-7-(trifluoromethyl)phthalazin-1-one is CCS(=O)(=O)c1cc(-c2ccc(OC(F)(F)F)cc2)cnc1-n1nc(C)c2ccc(C(F)(F)F)cc2c1=O.
What is the InChIKey of 2-[3-ethylsulfonyl-5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]-4-methyl-7-(trifluoromethyl)phthalazin-1-one?
The InChIKey is BYDWEPMWMXPQRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17F6N3O4S/c1-3-38(35,36)20-10-15(14-4-7-17(8-5-14)37-24(28,29)30)12-31-21(20)33-22(34)19-11-16(23(25,26)27)6-9-18(19)13(2)32-33/h4-12H,3H2,1-2H3.
What are the key properties of 2-[3-ethylsulfonyl-5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]-4-methyl-7-(trifluoromethyl)phthalazin-1-one?
2-[3-ethylsulfonyl-5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]-4-methyl-7-(trifluoromethyl)phthalazin-1-one has a molecular weight of 557.47 g/mol, XLogP of 5.47, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-ethylsulfonyl-5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]-4-methyl-7-(trifluoromethyl)phthalazin-1-one is sourced from PubChem (CID 156641607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).