2-[1-[3-methyl-6-[3-(trifluoromethyl)phenyl]-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl]pyrrolidin-3-yl]acetamide

C21H19F3N4O3 — CID 146088331

IUPAC2-[1-[3-methyl-6-[3-(trifluoromethyl)phenyl]-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl]pyrrolidin-3-yl]acetamide
SMILESCc1noc2nc(-c3cccc(C(F)(F)F)c3)cc(C(=O)N3CCC(CC(N)=O)C3)c12
InChIInChI=1S/C21H19F3N4O3/c1-11-18-15(20(30)28-6-5-12(10-28)7-17(25)29)9-16(26-19(18)31-27-11)13-3-2-4-14(8-13)21(22,23)24/h2-4,8-9,12H,5-7,10H2,1H3,(H2,25,29)
InChIKeyWMJNIDXHKUJLOS-UHFFFAOYSA-N
MW432.40 g/mol
LogP3.55
Rot. Bonds4

About 2-[1-[3-methyl-6-[3-(trifluoromethyl)phenyl]-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl]pyrrolidin-3-yl]acetamide

2-[1-[3-methyl-6-[3-(trifluoromethyl)phenyl]-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl]pyrrolidin-3-yl]acetamide (PubChem CID 146088331) has the molecular formula C21H19F3N4O3 and a molecular weight of 432.40 g/mol. Its IUPAC name is 2-[1-[3-methyl-6-[3-(trifluoromethyl)phenyl]-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl]pyrrolidin-3-yl]acetamide.

Molecular Properties

Compound Name2-[1-[3-methyl-6-[3-(trifluoromethyl)phenyl]-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl]pyrrolidin-3-yl]acetamide
PubChem CID146088331
Molecular FormulaC21H19F3N4O3
Molecular Weight432.40 g/mol
Exact Mass432.14
IUPAC Name2-[1-[3-methyl-6-[3-(trifluoromethyl)phenyl]-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl]pyrrolidin-3-yl]acetamide
SMILESCc1noc2nc(-c3cccc(C(F)(F)F)c3)cc(C(=O)N3CCC(CC(N)=O)C3)c12
InChIInChI=1S/C21H19F3N4O3/c1-11-18-15(20(30)28-6-5-12(10-28)7-17(25)29)9-16(26-19(18)31-27-11)13-3-2-4-14(8-13)21(22,23)24/h2-4,8-9,12H,5-7,10H2,1H3,(H2,25,29)
InChIKeyWMJNIDXHKUJLOS-UHFFFAOYSA-N
XLogP3.55
TPSA102.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.40
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[3-(methoxymethyl)pyrrolidin-1-yl]-[3-methyl-6-[3-(trifluoromethyl)phenyl]-[1,2]oxazolo[5,4-b]pyridin-4-yl]methanone
CID 146089266
[3-methyl-6-[3-(trifluoromethyl)phenyl]-[1,2]oxazolo[5,4-b]pyridin-4-yl]-[3-(trifluoromethyl)piperidin-1-yl]methanone
CID 146096271
(3-methylsulfonylpyrrolidin-1-yl)-[3-methyl-6-[3-(trifluoromethyl)phenyl]-[1,2]oxazolo[5,4-b]pyridin-4-yl]methanone
CID 146096301
[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
(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-aminopyrrolidin-1-yl)-[6-(2-fluorophenyl)-3-methyl-[1,2]oxazolo[5,4-b]pyridin-4-yl]methanone
CID 75469373
3-methyl-N-pyrrolidin-3-yl-6-[3-(trifluoromethyl)phenyl]-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide;hydrochloride
CID 119451225
(4-aminopiperidin-1-yl)-[3-methyl-6-(4-methylphenyl)-[1,2]oxazolo[5,4-b]pyridin-4-yl]methanone;hydrochloride
CID 119373432
[4-(ethylaminomethyl)piperidin-1-yl]-[3-methyl-6-(4-methylphenyl)-[1,2]oxazolo[5,4-b]pyridin-4-yl]methanone
CID 119644806
N-(1-aminopropan-2-yl)-N,3-dimethyl-6-[3-(trifluoromethyl)phenyl]-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide
CID 119582702
3-methyl-N-[2-(methylamino)ethyl]-6-[3-(trifluoromethyl)phenyl]-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide;hydrochloride
CID 119501530
(4-hydroxypiperidin-1-yl)-[3-methyl-6-[2-(trifluoromethyl)phenyl]-[1,2]oxazolo[5,4-b]pyridin-4-yl]methanone
CID 112810042

Frequently Asked Questions

What is the IUPAC name of 2-[1-[3-methyl-6-[3-(trifluoromethyl)phenyl]-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl]pyrrolidin-3-yl]acetamide?
The IUPAC name of 2-[1-[3-methyl-6-[3-(trifluoromethyl)phenyl]-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl]pyrrolidin-3-yl]acetamide (CID 146088331) is 2-[1-[3-methyl-6-[3-(trifluoromethyl)phenyl]-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl]pyrrolidin-3-yl]acetamide.
What is the SMILES notation for 2-[1-[3-methyl-6-[3-(trifluoromethyl)phenyl]-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl]pyrrolidin-3-yl]acetamide?
The canonical SMILES for 2-[1-[3-methyl-6-[3-(trifluoromethyl)phenyl]-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl]pyrrolidin-3-yl]acetamide is Cc1noc2nc(-c3cccc(C(F)(F)F)c3)cc(C(=O)N3CCC(CC(N)=O)C3)c12.
What is the InChIKey of 2-[1-[3-methyl-6-[3-(trifluoromethyl)phenyl]-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl]pyrrolidin-3-yl]acetamide?
The InChIKey is WMJNIDXHKUJLOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N4O3/c1-11-18-15(20(30)28-6-5-12(10-28)7-17(25)29)9-16(26-19(18)31-27-11)13-3-2-4-14(8-13)21(22,23)24/h2-4,8-9,12H,5-7,10H2,1H3,(H2,25,29).
What are the key properties of 2-[1-[3-methyl-6-[3-(trifluoromethyl)phenyl]-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl]pyrrolidin-3-yl]acetamide?
2-[1-[3-methyl-6-[3-(trifluoromethyl)phenyl]-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl]pyrrolidin-3-yl]acetamide has a molecular weight of 432.40 g/mol, XLogP of 3.55, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[3-methyl-6-[3-(trifluoromethyl)phenyl]-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl]pyrrolidin-3-yl]acetamide is sourced from PubChem (CID 146088331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).