methyl 5-amino-4-cyano-6-(trifluoromethoxy)pyridine-2-carboxylate

C9H6F3N3O3 — CID 133097018

IUPACmethyl 5-amino-4-cyano-6-(trifluoromethoxy)pyridine-2-carboxylate
SMILESCOC(=O)c1cc(C#N)c(N)c(OC(F)(F)F)n1
InChIInChI=1S/C9H6F3N3O3/c1-17-8(16)5-2-4(3-13)6(14)7(15-5)18-9(10,11)12/h2H,14H2,1H3
InChIKeyVURWHTGVJZGHAZ-UHFFFAOYSA-N
MW261.16 g/mol
LogP1.22
Rot. Bonds2

About methyl 5-amino-4-cyano-6-(trifluoromethoxy)pyridine-2-carboxylate

methyl 5-amino-4-cyano-6-(trifluoromethoxy)pyridine-2-carboxylate (PubChem CID 133097018) has the molecular formula C9H6F3N3O3 and a molecular weight of 261.16 g/mol. Its IUPAC name is methyl 5-amino-4-cyano-6-(trifluoromethoxy)pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-amino-4-cyano-6-(trifluoromethoxy)pyridine-2-carboxylate
PubChem CID133097018
Molecular FormulaC9H6F3N3O3
Molecular Weight261.16 g/mol
Exact Mass261.04
IUPAC Namemethyl 5-amino-4-cyano-6-(trifluoromethoxy)pyridine-2-carboxylate
SMILESCOC(=O)c1cc(C#N)c(N)c(OC(F)(F)F)n1
InChIInChI=1S/C9H6F3N3O3/c1-17-8(16)5-2-4(3-13)6(14)7(15-5)18-9(10,11)12/h2H,14H2,1H3
InChIKeyVURWHTGVJZGHAZ-UHFFFAOYSA-N
XLogP1.22
TPSA98.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.16
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 6-amino-4-cyano-5-(trifluoromethoxy)pyridine-2-carboxylate
CID 133096930
methyl 5-amino-4-cyano-6-(difluoromethyl)pyridine-2-carboxylate
CID 130103660
methyl 4-amino-5-cyano-2-(trifluoromethoxy)pyridine-3-carboxylate
CID 133097092
methyl 5-(fluoromethyl)-4-methoxy-6-(trifluoromethoxy)pyridine-2-carboxylate
CID 134669852
methyl 3-cyano-6-(trifluoromethoxy)pyridine-2-carboxylate
CID 133097035
methyl 4-(aminomethyl)-5-methoxy-6-(trifluoromethoxy)pyridine-2-carboxylate
CID 134668130
methyl 5-(aminomethyl)-4-iodo-6-(trifluoromethoxy)pyridine-2-carboxylate
CID 134668714
methyl 4-(chloromethyl)-5-hydroxy-6-(trifluoromethoxy)pyridine-2-carboxylate
CID 134660430
ethyl 3-amino-6-cyano-2-(trifluoromethoxy)pyridine-4-carboxylate
CID 133096589
methyl 4-cyano-5-(difluoromethyl)-6-methylpyridine-2-carboxylate
CID 134661234
methyl 2-amino-6-cyano-5-(trifluoromethoxy)pyridine-3-carboxylate
CID 133096940
6-amino-5-hydroxy-2-(trifluoromethoxy)pyridine-3-carbonitrile
CID 118997448

Frequently Asked Questions

What is the IUPAC name of methyl 5-amino-4-cyano-6-(trifluoromethoxy)pyridine-2-carboxylate?
The IUPAC name of methyl 5-amino-4-cyano-6-(trifluoromethoxy)pyridine-2-carboxylate (CID 133097018) is methyl 5-amino-4-cyano-6-(trifluoromethoxy)pyridine-2-carboxylate.
What is the SMILES notation for methyl 5-amino-4-cyano-6-(trifluoromethoxy)pyridine-2-carboxylate?
The canonical SMILES for methyl 5-amino-4-cyano-6-(trifluoromethoxy)pyridine-2-carboxylate is COC(=O)c1cc(C#N)c(N)c(OC(F)(F)F)n1.
What is the InChIKey of methyl 5-amino-4-cyano-6-(trifluoromethoxy)pyridine-2-carboxylate?
The InChIKey is VURWHTGVJZGHAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6F3N3O3/c1-17-8(16)5-2-4(3-13)6(14)7(15-5)18-9(10,11)12/h2H,14H2,1H3.
What are the key properties of methyl 5-amino-4-cyano-6-(trifluoromethoxy)pyridine-2-carboxylate?
methyl 5-amino-4-cyano-6-(trifluoromethoxy)pyridine-2-carboxylate has a molecular weight of 261.16 g/mol, XLogP of 1.22, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-amino-4-cyano-6-(trifluoromethoxy)pyridine-2-carboxylate is sourced from PubChem (CID 133097018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).