ethyl 6-cyano-3-hydroxy-5-[4-(trifluoromethyl)phenyl]pyridine-2-carboxylate

C32H22F6N4O6 — CID 139117343

IUPACethyl 6-cyano-3-hydroxy-5-[4-(trifluoromethyl)phenyl]pyridine-2-carboxylate
SMILESCCOC(=O)c1nc(C#N)c(-c2ccc(C(F)(F)F)cc2)cc1O.CCOC(=O)c1nc(C#N)c(-c2ccc(C(F)(F)F)cc2)cc1O
InChIInChI=1S/2C16H11F3N2O3/c2*1-2-24-15(23)14-13(22)7-11(12(8-20)21-14)9-3-5-10(6-4-9)16(17,18)19/h2*3-7,22H,2H2,1H3
InChIKeyDELQDDFCNXBMJG-UHFFFAOYSA-N
MW672.54 g/mol
LogP7.04
Rot. Bonds6

About ethyl 6-cyano-3-hydroxy-5-[4-(trifluoromethyl)phenyl]pyridine-2-carboxylate

ethyl 6-cyano-3-hydroxy-5-[4-(trifluoromethyl)phenyl]pyridine-2-carboxylate (PubChem CID 139117343) has the molecular formula C32H22F6N4O6 and a molecular weight of 672.54 g/mol. Its IUPAC name is ethyl 6-cyano-3-hydroxy-5-[4-(trifluoromethyl)phenyl]pyridine-2-carboxylate.

Molecular Properties

Compound Nameethyl 6-cyano-3-hydroxy-5-[4-(trifluoromethyl)phenyl]pyridine-2-carboxylate
PubChem CID139117343
Molecular FormulaC32H22F6N4O6
Molecular Weight672.54 g/mol
Exact Mass672.14
IUPAC Nameethyl 6-cyano-3-hydroxy-5-[4-(trifluoromethyl)phenyl]pyridine-2-carboxylate
SMILESCCOC(=O)c1nc(C#N)c(-c2ccc(C(F)(F)F)cc2)cc1O.CCOC(=O)c1nc(C#N)c(-c2ccc(C(F)(F)F)cc2)cc1O
InChIInChI=1S/2C16H11F3N2O3/c2*1-2-24-15(23)14-13(22)7-11(12(8-20)21-14)9-3-5-10(6-4-9)16(17,18)19/h2*3-7,22H,2H2,1H3
InChIKeyDELQDDFCNXBMJG-UHFFFAOYSA-N
XLogP7.04
TPSA166.42 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.54
LogP ≤ 57.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Related Compounds

Ethyl 6-cyano-3-hydroxy-5-[4-(trifluoromethyl)phenyl]pyridine-2-carboxylate
CID 139117344
1-Cyano-6-(4-fluoro-phenoxy)-4-hydroxy-isoquinoline-3-carboxylic acid butyl ester
CID 67110031
1-Cyano-7-(4-fluoro-phenoxy)-4-hydroxy-isoquinoline-3-carboxylic acid butyl ester
CID 67110112
Butyl 1-cyano-4-hydroxy-7-(trifluoromethyl)isoquinoline-3-carboxylate
CID 67110252
1-Cyano-7-(2,6-difluoro-phenoxy)-4-hydroxy-isoquinoline-3-carboxylic acid ethyl ester
CID 89812911
Methyl 4-hydroxy-1-methyl-7-[[4-(trifluoromethyl)phenyl]methyl]isoquinoline-3-carboxylate
CID 141526031
Methyl 7-[(2-fluorophenyl)methyl]-4-hydroxy-1-methylisoquinoline-3-carboxylate
CID 141526107
Methyl 7-[(3-fluorophenyl)methyl]-4-hydroxy-1-methylisoquinoline-3-carboxylate
CID 141526117
Methyl 7-[(2,5-difluorophenyl)methyl]-4-hydroxy-1-methylisoquinoline-3-carboxylate
CID 141526125
Methyl 7-[(2,4-difluorophenyl)methyl]-4-hydroxy-1-methylisoquinoline-3-carboxylate
CID 141526134
Methyl 7-[(4-fluorophenyl)methyl]-4-hydroxy-1-methylisoquinoline-3-carboxylate
CID 141526137
Methyl 7-[1-(4-fluorophenyl)ethyl]-4-hydroxy-1-methylisoquinoline-3-carboxylate
CID 141526141

Frequently Asked Questions

What is the IUPAC name of ethyl 6-cyano-3-hydroxy-5-[4-(trifluoromethyl)phenyl]pyridine-2-carboxylate?
The IUPAC name of ethyl 6-cyano-3-hydroxy-5-[4-(trifluoromethyl)phenyl]pyridine-2-carboxylate (CID 139117343) is ethyl 6-cyano-3-hydroxy-5-[4-(trifluoromethyl)phenyl]pyridine-2-carboxylate.
What is the SMILES notation for ethyl 6-cyano-3-hydroxy-5-[4-(trifluoromethyl)phenyl]pyridine-2-carboxylate?
The canonical SMILES for ethyl 6-cyano-3-hydroxy-5-[4-(trifluoromethyl)phenyl]pyridine-2-carboxylate is CCOC(=O)c1nc(C#N)c(-c2ccc(C(F)(F)F)cc2)cc1O.CCOC(=O)c1nc(C#N)c(-c2ccc(C(F)(F)F)cc2)cc1O.
What is the InChIKey of ethyl 6-cyano-3-hydroxy-5-[4-(trifluoromethyl)phenyl]pyridine-2-carboxylate?
The InChIKey is DELQDDFCNXBMJG-UHFFFAOYSA-N. The full InChI is InChI=1S/2C16H11F3N2O3/c2*1-2-24-15(23)14-13(22)7-11(12(8-20)21-14)9-3-5-10(6-4-9)16(17,18)19/h2*3-7,22H,2H2,1H3.
What are the key properties of ethyl 6-cyano-3-hydroxy-5-[4-(trifluoromethyl)phenyl]pyridine-2-carboxylate?
ethyl 6-cyano-3-hydroxy-5-[4-(trifluoromethyl)phenyl]pyridine-2-carboxylate has a molecular weight of 672.54 g/mol, XLogP of 7.04, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-cyano-3-hydroxy-5-[4-(trifluoromethyl)phenyl]pyridine-2-carboxylate is sourced from PubChem (CID 139117343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).