3-methyl-N-[2-(methylamino)ethyl]-6-[3-(trifluoromethyl)phenyl]-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide;hydrochloride

C18H18ClF3N4O2 — CID 119501530

IUPAC3-methyl-N-[2-(methylamino)ethyl]-6-[3-(trifluoromethyl)phenyl]-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide;hydrochloride
SMILESCNCCNC(=O)c1cc(-c2cccc(C(F)(F)F)c2)nc2onc(C)c12.Cl
InChIInChI=1S/C18H17F3N4O2.ClH/c1-10-15-13(16(26)23-7-6-22-2)9-14(24-17(15)27-25-10)11-4-3-5-12(8-11)18(19,20)21;/h3-5,8-9,22H,6-7H2,1-2H3,(H,23,26);1H
InChIKeySQPSPTGOOCTMCR-UHFFFAOYSA-N
MW414.82 g/mol
LogP3.59
Rot. Bonds5

About 3-methyl-N-[2-(methylamino)ethyl]-6-[3-(trifluoromethyl)phenyl]-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide;hydrochloride

3-methyl-N-[2-(methylamino)ethyl]-6-[3-(trifluoromethyl)phenyl]-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide;hydrochloride (PubChem CID 119501530) has the molecular formula C18H18ClF3N4O2 and a molecular weight of 414.82 g/mol. Its IUPAC name is 3-methyl-N-[2-(methylamino)ethyl]-6-[3-(trifluoromethyl)phenyl]-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide;hydrochloride.

Molecular Properties

Compound Name3-methyl-N-[2-(methylamino)ethyl]-6-[3-(trifluoromethyl)phenyl]-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide;hydrochloride
PubChem CID119501530
Molecular FormulaC18H18ClF3N4O2
Molecular Weight414.82 g/mol
Exact Mass414.11
IUPAC Name3-methyl-N-[2-(methylamino)ethyl]-6-[3-(trifluoromethyl)phenyl]-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide;hydrochloride
SMILESCNCCNC(=O)c1cc(-c2cccc(C(F)(F)F)c2)nc2onc(C)c12.Cl
InChIInChI=1S/C18H17F3N4O2.ClH/c1-10-15-13(16(26)23-7-6-22-2)9-14(24-17(15)27-25-10)11-4-3-5-12(8-11)18(19,20)21;/h3-5,8-9,22H,6-7H2,1-2H3,(H,23,26);1H
InChIKeySQPSPTGOOCTMCR-UHFFFAOYSA-N
XLogP3.59
TPSA80.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.82
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-methyl-N-pyrrolidin-3-yl-6-[3-(trifluoromethyl)phenyl]-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide;hydrochloride
CID 119451225
N-(1-aminopropan-2-yl)-N,3-dimethyl-6-[3-(trifluoromethyl)phenyl]-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide
CID 119582702
N-(2-hydroxyethyl)-3-methyl-6-(4-methylphenyl)-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide
CID 110883739
(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-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
N-(2-amino-2-methylpropyl)-6-(4-fluorophenyl)-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide;hydrochloride
CID 119627629
methyl 2-[[3-methyl-6-(4-methylphenyl)-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl]amino]acetate
CID 60621435
(3-methylsulfonylpyrrolidin-1-yl)-[3-methyl-6-[3-(trifluoromethyl)phenyl]-[1,2]oxazolo[5,4-b]pyridin-4-yl]methanone
CID 146096301
6-(4-fluorophenyl)-3-methyl-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide
CID 55769864
N-(2-aminoethyl)-6-(2,5-dimethylfuran-3-yl)-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide
CID 119383829

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[2-(methylamino)ethyl]-6-[3-(trifluoromethyl)phenyl]-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide;hydrochloride?
The IUPAC name of 3-methyl-N-[2-(methylamino)ethyl]-6-[3-(trifluoromethyl)phenyl]-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide;hydrochloride (CID 119501530) is 3-methyl-N-[2-(methylamino)ethyl]-6-[3-(trifluoromethyl)phenyl]-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide;hydrochloride.
What is the SMILES notation for 3-methyl-N-[2-(methylamino)ethyl]-6-[3-(trifluoromethyl)phenyl]-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide;hydrochloride?
The canonical SMILES for 3-methyl-N-[2-(methylamino)ethyl]-6-[3-(trifluoromethyl)phenyl]-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide;hydrochloride is CNCCNC(=O)c1cc(-c2cccc(C(F)(F)F)c2)nc2onc(C)c12.Cl.
What is the InChIKey of 3-methyl-N-[2-(methylamino)ethyl]-6-[3-(trifluoromethyl)phenyl]-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide;hydrochloride?
The InChIKey is SQPSPTGOOCTMCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3N4O2.ClH/c1-10-15-13(16(26)23-7-6-22-2)9-14(24-17(15)27-25-10)11-4-3-5-12(8-11)18(19,20)21;/h3-5,8-9,22H,6-7H2,1-2H3,(H,23,26);1H.
What are the key properties of 3-methyl-N-[2-(methylamino)ethyl]-6-[3-(trifluoromethyl)phenyl]-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide;hydrochloride?
3-methyl-N-[2-(methylamino)ethyl]-6-[3-(trifluoromethyl)phenyl]-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide;hydrochloride has a molecular weight of 414.82 g/mol, XLogP of 3.59, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[2-(methylamino)ethyl]-6-[3-(trifluoromethyl)phenyl]-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide;hydrochloride is sourced from PubChem (CID 119501530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).