methyl 5-amino-6-[3-(trifluoromethyl)anilino]pyridine-2-carboxylate

C14H12F3N3O2 — CID 67417792

IUPACmethyl 5-amino-6-[3-(trifluoromethyl)anilino]pyridine-2-carboxylate
SMILESCOC(=O)c1ccc(N)c(Nc2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C14H12F3N3O2/c1-22-13(21)11-6-5-10(18)12(20-11)19-9-4-2-3-8(7-9)14(15,16)17/h2-7H,18H2,1H3,(H,19,20)
InChIKeyNRSWVWWJKANWHH-UHFFFAOYSA-N
MW311.26 g/mol
LogP3.21
Rot. Bonds3

About methyl 5-amino-6-[3-(trifluoromethyl)anilino]pyridine-2-carboxylate

methyl 5-amino-6-[3-(trifluoromethyl)anilino]pyridine-2-carboxylate (PubChem CID 67417792) has the molecular formula C14H12F3N3O2 and a molecular weight of 311.26 g/mol. Its IUPAC name is methyl 5-amino-6-[3-(trifluoromethyl)anilino]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-amino-6-[3-(trifluoromethyl)anilino]pyridine-2-carboxylate
PubChem CID67417792
Molecular FormulaC14H12F3N3O2
Molecular Weight311.26 g/mol
Exact Mass311.09
IUPAC Namemethyl 5-amino-6-[3-(trifluoromethyl)anilino]pyridine-2-carboxylate
SMILESCOC(=O)c1ccc(N)c(Nc2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C14H12F3N3O2/c1-22-13(21)11-6-5-10(18)12(20-11)19-9-4-2-3-8(7-9)14(15,16)17/h2-7H,18H2,1H3,(H,19,20)
InChIKeyNRSWVWWJKANWHH-UHFFFAOYSA-N
XLogP3.21
TPSA77.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.26
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 5-amino-6-[3-(trifluoromethyl)anilino]pyridine-2-carboxylate?
The IUPAC name of methyl 5-amino-6-[3-(trifluoromethyl)anilino]pyridine-2-carboxylate (CID 67417792) is methyl 5-amino-6-[3-(trifluoromethyl)anilino]pyridine-2-carboxylate.
What is the SMILES notation for methyl 5-amino-6-[3-(trifluoromethyl)anilino]pyridine-2-carboxylate?
The canonical SMILES for methyl 5-amino-6-[3-(trifluoromethyl)anilino]pyridine-2-carboxylate is COC(=O)c1ccc(N)c(Nc2cccc(C(F)(F)F)c2)n1.
What is the InChIKey of methyl 5-amino-6-[3-(trifluoromethyl)anilino]pyridine-2-carboxylate?
The InChIKey is NRSWVWWJKANWHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F3N3O2/c1-22-13(21)11-6-5-10(18)12(20-11)19-9-4-2-3-8(7-9)14(15,16)17/h2-7H,18H2,1H3,(H,19,20).
What are the key properties of methyl 5-amino-6-[3-(trifluoromethyl)anilino]pyridine-2-carboxylate?
methyl 5-amino-6-[3-(trifluoromethyl)anilino]pyridine-2-carboxylate has a molecular weight of 311.26 g/mol, XLogP of 3.21, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-amino-6-[3-(trifluoromethyl)anilino]pyridine-2-carboxylate is sourced from PubChem (CID 67417792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).