methyl 4-amino-3-chloro-6-[3-(trifluoromethyl)-4,5-dihydro-1,2-oxazol-5-yl]pyridine-2-carboxylate

C11H9ClF3N3O3 — CID 138594808

IUPACmethyl 4-amino-3-chloro-6-[3-(trifluoromethyl)-4,5-dihydro-1,2-oxazol-5-yl]pyridine-2-carboxylate
SMILESCOC(=O)c1nc(C2CC(C(F)(F)F)=NO2)cc(N)c1Cl
InChIInChI=1S/C11H9ClF3N3O3/c1-20-10(19)9-8(12)4(16)2-5(17-9)6-3-7(18-21-6)11(13,14)15/h2,6H,3H2,1H3,(H2,16,17)
InChIKeyQWFQNWSPVSLLOS-UHFFFAOYSA-N
MW323.66 g/mol
LogP2.48
Rot. Bonds2

About methyl 4-amino-3-chloro-6-[3-(trifluoromethyl)-4,5-dihydro-1,2-oxazol-5-yl]pyridine-2-carboxylate

methyl 4-amino-3-chloro-6-[3-(trifluoromethyl)-4,5-dihydro-1,2-oxazol-5-yl]pyridine-2-carboxylate (PubChem CID 138594808) has the molecular formula C11H9ClF3N3O3 and a molecular weight of 323.66 g/mol. Its IUPAC name is methyl 4-amino-3-chloro-6-[3-(trifluoromethyl)-4,5-dihydro-1,2-oxazol-5-yl]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-amino-3-chloro-6-[3-(trifluoromethyl)-4,5-dihydro-1,2-oxazol-5-yl]pyridine-2-carboxylate
PubChem CID138594808
Molecular FormulaC11H9ClF3N3O3
Molecular Weight323.66 g/mol
Exact Mass323.03
IUPAC Namemethyl 4-amino-3-chloro-6-[3-(trifluoromethyl)-4,5-dihydro-1,2-oxazol-5-yl]pyridine-2-carboxylate
SMILESCOC(=O)c1nc(C2CC(C(F)(F)F)=NO2)cc(N)c1Cl
InChIInChI=1S/C11H9ClF3N3O3/c1-20-10(19)9-8(12)4(16)2-5(17-9)6-3-7(18-21-6)11(13,14)15/h2,6H,3H2,1H3,(H2,16,17)
InChIKeyQWFQNWSPVSLLOS-UHFFFAOYSA-N
XLogP2.48
TPSA86.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.66
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 4-amino-3-chloro-6-[3-(trifluoromethyl)-4,5-dihydro-1,2-oxazol-5-yl]pyridine-2-carboxylate 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 methyl 4-amino-3-chloro-6-[3-(trifluoromethyl)-4,5-dihydro-1,2-oxazol-5-yl]pyridine-2-carboxylate?
The IUPAC name of methyl 4-amino-3-chloro-6-[3-(trifluoromethyl)-4,5-dihydro-1,2-oxazol-5-yl]pyridine-2-carboxylate (CID 138594808) is methyl 4-amino-3-chloro-6-[3-(trifluoromethyl)-4,5-dihydro-1,2-oxazol-5-yl]pyridine-2-carboxylate.
What is the SMILES notation for methyl 4-amino-3-chloro-6-[3-(trifluoromethyl)-4,5-dihydro-1,2-oxazol-5-yl]pyridine-2-carboxylate?
The canonical SMILES for methyl 4-amino-3-chloro-6-[3-(trifluoromethyl)-4,5-dihydro-1,2-oxazol-5-yl]pyridine-2-carboxylate is COC(=O)c1nc(C2CC(C(F)(F)F)=NO2)cc(N)c1Cl.
What is the InChIKey of methyl 4-amino-3-chloro-6-[3-(trifluoromethyl)-4,5-dihydro-1,2-oxazol-5-yl]pyridine-2-carboxylate?
The InChIKey is QWFQNWSPVSLLOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClF3N3O3/c1-20-10(19)9-8(12)4(16)2-5(17-9)6-3-7(18-21-6)11(13,14)15/h2,6H,3H2,1H3,(H2,16,17).
What are the key properties of methyl 4-amino-3-chloro-6-[3-(trifluoromethyl)-4,5-dihydro-1,2-oxazol-5-yl]pyridine-2-carboxylate?
methyl 4-amino-3-chloro-6-[3-(trifluoromethyl)-4,5-dihydro-1,2-oxazol-5-yl]pyridine-2-carboxylate has a molecular weight of 323.66 g/mol, XLogP of 2.48, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-amino-3-chloro-6-[3-(trifluoromethyl)-4,5-dihydro-1,2-oxazol-5-yl]pyridine-2-carboxylate is sourced from PubChem (CID 138594808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).