4-[2-hydroxy-4-methyl-4-(5-methylsulfonyl-2,3-dihydro-1-benzofuran-7-yl)-2-(trifluoromethyl)pentyl]-[1,3]oxazolo[5,4-b]pyridin-7-one

C22H23F3N2O6S — CID 11504268

IUPAC4-[2-hydroxy-4-methyl-4-(5-methylsulfonyl-2,3-dihydro-1-benzofuran-7-yl)-2-(trifluoromethyl)pentyl]-[1,3]oxazolo[5,4-b]pyridin-7-one
SMILESCC(C)(CC(O)(Cn1ccc(=O)c2ncoc21)C(F)(F)F)c1cc(S(C)(=O)=O)cc2c1OCC2
InChIInChI=1S/C22H23F3N2O6S/c1-20(2,15-9-14(34(3,30)31)8-13-5-7-32-18(13)15)10-21(29,22(23,24)25)11-27-6-4-16(28)17-19(27)33-12-26-17/h4,6,8-9,12,29H,5,7,10-11H2,1-3H3
InChIKeyTXMLNIRBRAAGFG-UHFFFAOYSA-N
MW500.50 g/mol
LogP2.99
Rot. Bonds6

About 4-[2-hydroxy-4-methyl-4-(5-methylsulfonyl-2,3-dihydro-1-benzofuran-7-yl)-2-(trifluoromethyl)pentyl]-[1,3]oxazolo[5,4-b]pyridin-7-one

4-[2-hydroxy-4-methyl-4-(5-methylsulfonyl-2,3-dihydro-1-benzofuran-7-yl)-2-(trifluoromethyl)pentyl]-[1,3]oxazolo[5,4-b]pyridin-7-one (PubChem CID 11504268) has the molecular formula C22H23F3N2O6S and a molecular weight of 500.50 g/mol. Its IUPAC name is 4-[2-hydroxy-4-methyl-4-(5-methylsulfonyl-2,3-dihydro-1-benzofuran-7-yl)-2-(trifluoromethyl)pentyl]-[1,3]oxazolo[5,4-b]pyridin-7-one.

Molecular Properties

Compound Name4-[2-hydroxy-4-methyl-4-(5-methylsulfonyl-2,3-dihydro-1-benzofuran-7-yl)-2-(trifluoromethyl)pentyl]-[1,3]oxazolo[5,4-b]pyridin-7-one
PubChem CID11504268
Molecular FormulaC22H23F3N2O6S
Molecular Weight500.50 g/mol
Exact Mass500.12
IUPAC Name4-[2-hydroxy-4-methyl-4-(5-methylsulfonyl-2,3-dihydro-1-benzofuran-7-yl)-2-(trifluoromethyl)pentyl]-[1,3]oxazolo[5,4-b]pyridin-7-one
SMILESCC(C)(CC(O)(Cn1ccc(=O)c2ncoc21)C(F)(F)F)c1cc(S(C)(=O)=O)cc2c1OCC2
InChIInChI=1S/C22H23F3N2O6S/c1-20(2,15-9-14(34(3,30)31)8-13-5-7-32-18(13)15)10-21(29,22(23,24)25)11-27-6-4-16(28)17-19(27)33-12-26-17/h4,6,8-9,12,29H,5,7,10-11H2,1-3H3
InChIKeyTXMLNIRBRAAGFG-UHFFFAOYSA-N
XLogP2.99
TPSA111.63 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.50
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 4-[2-hydroxy-4-methyl-4-(5-methylsulfonyl-2,3-dihydro-1-benzofuran-7-yl)-2-(trifluoromethyl)pentyl]-[1,3]oxazolo[5,4-b]pyridin-7-one with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[2-hydroxy-4-methyl-4-(5-methylsulfonyl-2,3-dihydro-1-benzofuran-7-yl)-2-(trifluoromethyl)pentyl]-[1,3]oxazolo[5,4-b]pyridin-7-one?
The IUPAC name of 4-[2-hydroxy-4-methyl-4-(5-methylsulfonyl-2,3-dihydro-1-benzofuran-7-yl)-2-(trifluoromethyl)pentyl]-[1,3]oxazolo[5,4-b]pyridin-7-one (CID 11504268) is 4-[2-hydroxy-4-methyl-4-(5-methylsulfonyl-2,3-dihydro-1-benzofuran-7-yl)-2-(trifluoromethyl)pentyl]-[1,3]oxazolo[5,4-b]pyridin-7-one.
What is the SMILES notation for 4-[2-hydroxy-4-methyl-4-(5-methylsulfonyl-2,3-dihydro-1-benzofuran-7-yl)-2-(trifluoromethyl)pentyl]-[1,3]oxazolo[5,4-b]pyridin-7-one?
The canonical SMILES for 4-[2-hydroxy-4-methyl-4-(5-methylsulfonyl-2,3-dihydro-1-benzofuran-7-yl)-2-(trifluoromethyl)pentyl]-[1,3]oxazolo[5,4-b]pyridin-7-one is CC(C)(CC(O)(Cn1ccc(=O)c2ncoc21)C(F)(F)F)c1cc(S(C)(=O)=O)cc2c1OCC2.
What is the InChIKey of 4-[2-hydroxy-4-methyl-4-(5-methylsulfonyl-2,3-dihydro-1-benzofuran-7-yl)-2-(trifluoromethyl)pentyl]-[1,3]oxazolo[5,4-b]pyridin-7-one?
The InChIKey is TXMLNIRBRAAGFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3N2O6S/c1-20(2,15-9-14(34(3,30)31)8-13-5-7-32-18(13)15)10-21(29,22(23,24)25)11-27-6-4-16(28)17-19(27)33-12-26-17/h4,6,8-9,12,29H,5,7,10-11H2,1-3H3.
What are the key properties of 4-[2-hydroxy-4-methyl-4-(5-methylsulfonyl-2,3-dihydro-1-benzofuran-7-yl)-2-(trifluoromethyl)pentyl]-[1,3]oxazolo[5,4-b]pyridin-7-one?
4-[2-hydroxy-4-methyl-4-(5-methylsulfonyl-2,3-dihydro-1-benzofuran-7-yl)-2-(trifluoromethyl)pentyl]-[1,3]oxazolo[5,4-b]pyridin-7-one has a molecular weight of 500.50 g/mol, XLogP of 2.99, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-hydroxy-4-methyl-4-(5-methylsulfonyl-2,3-dihydro-1-benzofuran-7-yl)-2-(trifluoromethyl)pentyl]-[1,3]oxazolo[5,4-b]pyridin-7-one is sourced from PubChem (CID 11504268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).