(3-methylsulfonylpyrrolidin-1-yl)-[3-methyl-6-[3-(trifluoromethyl)phenyl]-[1,2]oxazolo[5,4-b]pyridin-4-yl]methanone

C20H18F3N3O4S — CID 146096301

IUPAC(3-methylsulfonylpyrrolidin-1-yl)-[3-methyl-6-[3-(trifluoromethyl)phenyl]-[1,2]oxazolo[5,4-b]pyridin-4-yl]methanone
SMILESCc1noc2nc(-c3cccc(C(F)(F)F)c3)cc(C(=O)N3CCC(S(C)(=O)=O)C3)c12
InChIInChI=1S/C20H18F3N3O4S/c1-11-17-15(19(27)26-7-6-14(10-26)31(2,28)29)9-16(24-18(17)30-25-11)12-4-3-5-13(8-12)20(21,22)23/h3-5,8-9,14H,6-7,10H2,1-2H3
InChIKeyQGJNWQDYSCAOQH-UHFFFAOYSA-N
MW453.44 g/mol
LogP3.48
Rot. Bonds3

About (3-methylsulfonylpyrrolidin-1-yl)-[3-methyl-6-[3-(trifluoromethyl)phenyl]-[1,2]oxazolo[5,4-b]pyridin-4-yl]methanone

(3-methylsulfonylpyrrolidin-1-yl)-[3-methyl-6-[3-(trifluoromethyl)phenyl]-[1,2]oxazolo[5,4-b]pyridin-4-yl]methanone (PubChem CID 146096301) has the molecular formula C20H18F3N3O4S and a molecular weight of 453.44 g/mol. Its IUPAC name is (3-methylsulfonylpyrrolidin-1-yl)-[3-methyl-6-[3-(trifluoromethyl)phenyl]-[1,2]oxazolo[5,4-b]pyridin-4-yl]methanone.

Molecular Properties

Compound Name(3-methylsulfonylpyrrolidin-1-yl)-[3-methyl-6-[3-(trifluoromethyl)phenyl]-[1,2]oxazolo[5,4-b]pyridin-4-yl]methanone
PubChem CID146096301
Molecular FormulaC20H18F3N3O4S
Molecular Weight453.44 g/mol
Exact Mass453.10
IUPAC Name(3-methylsulfonylpyrrolidin-1-yl)-[3-methyl-6-[3-(trifluoromethyl)phenyl]-[1,2]oxazolo[5,4-b]pyridin-4-yl]methanone
SMILESCc1noc2nc(-c3cccc(C(F)(F)F)c3)cc(C(=O)N3CCC(S(C)(=O)=O)C3)c12
InChIInChI=1S/C20H18F3N3O4S/c1-11-17-15(19(27)26-7-6-14(10-26)31(2,28)29)9-16(24-18(17)30-25-11)12-4-3-5-13(8-12)20(21,22)23/h3-5,8-9,14H,6-7,10H2,1-2H3
InChIKeyQGJNWQDYSCAOQH-UHFFFAOYSA-N
XLogP3.48
TPSA93.37 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.44
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[3-methyl-6-[3-(trifluoromethyl)phenyl]-[1,2]oxazolo[5,4-b]pyridin-4-yl]-[3-(trifluoromethyl)piperidin-1-yl]methanone
CID 146096271
[3-(methoxymethyl)pyrrolidin-1-yl]-[3-methyl-6-[3-(trifluoromethyl)phenyl]-[1,2]oxazolo[5,4-b]pyridin-4-yl]methanone
CID 146089266
2-[1-[3-methyl-6-[3-(trifluoromethyl)phenyl]-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl]pyrrolidin-3-yl]acetamide
CID 146088331
(6-methyl-1,4-thiazepan-4-yl)-[3-methyl-6-[3-(trifluoromethyl)phenyl]-[1,2]oxazolo[5,4-b]pyridin-4-yl]methanone
CID 146090684
[3-[(E)-but-2-enyl]piperidin-1-yl]-[3-methyl-6-[3-(trifluoromethyl)phenyl]-[1,2]oxazolo[5,4-b]pyridin-4-yl]methanone
CID 166304502
3-methyl-N-pyrrolidin-3-yl-6-[3-(trifluoromethyl)phenyl]-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide;hydrochloride
CID 119451225
(4-hydroxypiperidin-1-yl)-[3-methyl-6-[2-(trifluoromethyl)phenyl]-[1,2]oxazolo[5,4-b]pyridin-4-yl]methanone
CID 112810042
N-[[1-(3-methyl-6-phenyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)piperidin-3-yl]methyl]methanesulfonamide
CID 55666010
3-methyl-N-[2-(methylamino)ethyl]-6-[3-(trifluoromethyl)phenyl]-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide;hydrochloride
CID 119501530
[6-(4-fluorophenyl)-3-methyl-[1,2]oxazolo[5,4-b]pyridin-4-yl]-(2-methylmorpholin-4-yl)methanone
CID 51302466
(4-aminopiperidin-1-yl)-[3-methyl-6-(4-methylphenyl)-[1,2]oxazolo[5,4-b]pyridin-4-yl]methanone;hydrochloride
CID 119373432
(3-aminopyrrolidin-1-yl)-[6-(2-fluorophenyl)-3-methyl-[1,2]oxazolo[5,4-b]pyridin-4-yl]methanone
CID 75469373

Frequently Asked Questions

What is the IUPAC name of (3-methylsulfonylpyrrolidin-1-yl)-[3-methyl-6-[3-(trifluoromethyl)phenyl]-[1,2]oxazolo[5,4-b]pyridin-4-yl]methanone?
The IUPAC name of (3-methylsulfonylpyrrolidin-1-yl)-[3-methyl-6-[3-(trifluoromethyl)phenyl]-[1,2]oxazolo[5,4-b]pyridin-4-yl]methanone (CID 146096301) is (3-methylsulfonylpyrrolidin-1-yl)-[3-methyl-6-[3-(trifluoromethyl)phenyl]-[1,2]oxazolo[5,4-b]pyridin-4-yl]methanone.
What is the SMILES notation for (3-methylsulfonylpyrrolidin-1-yl)-[3-methyl-6-[3-(trifluoromethyl)phenyl]-[1,2]oxazolo[5,4-b]pyridin-4-yl]methanone?
The canonical SMILES for (3-methylsulfonylpyrrolidin-1-yl)-[3-methyl-6-[3-(trifluoromethyl)phenyl]-[1,2]oxazolo[5,4-b]pyridin-4-yl]methanone is Cc1noc2nc(-c3cccc(C(F)(F)F)c3)cc(C(=O)N3CCC(S(C)(=O)=O)C3)c12.
What is the InChIKey of (3-methylsulfonylpyrrolidin-1-yl)-[3-methyl-6-[3-(trifluoromethyl)phenyl]-[1,2]oxazolo[5,4-b]pyridin-4-yl]methanone?
The InChIKey is QGJNWQDYSCAOQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N3O4S/c1-11-17-15(19(27)26-7-6-14(10-26)31(2,28)29)9-16(24-18(17)30-25-11)12-4-3-5-13(8-12)20(21,22)23/h3-5,8-9,14H,6-7,10H2,1-2H3.
What are the key properties of (3-methylsulfonylpyrrolidin-1-yl)-[3-methyl-6-[3-(trifluoromethyl)phenyl]-[1,2]oxazolo[5,4-b]pyridin-4-yl]methanone?
(3-methylsulfonylpyrrolidin-1-yl)-[3-methyl-6-[3-(trifluoromethyl)phenyl]-[1,2]oxazolo[5,4-b]pyridin-4-yl]methanone has a molecular weight of 453.44 g/mol, XLogP of 3.48, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methylsulfonylpyrrolidin-1-yl)-[3-methyl-6-[3-(trifluoromethyl)phenyl]-[1,2]oxazolo[5,4-b]pyridin-4-yl]methanone is sourced from PubChem (CID 146096301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).