methyl 5-[2-[5-amino-2-cyano-4-(trifluoromethyl)phenyl]ethyl]pyridine-3-carboxylate

C17H14F3N3O2 — CID 155670832

IUPACmethyl 5-[2-[5-amino-2-cyano-4-(trifluoromethyl)phenyl]ethyl]pyridine-3-carboxylate
SMILESCOC(=O)c1cncc(CCc2cc(N)c(C(F)(F)F)cc2C#N)c1
InChIInChI=1S/C17H14F3N3O2/c1-25-16(24)13-4-10(8-23-9-13)2-3-11-6-15(22)14(17(18,19)20)5-12(11)7-21/h4-6,8-9H,2-3,22H2,1H3
InChIKeyXTYNQEIQNATVSJ-UHFFFAOYSA-N
MW349.31 g/mol
LogP3.13
Rot. Bonds4

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

methyl 5-[2-[5-amino-2-cyano-4-(trifluoromethyl)phenyl]ethyl]pyridine-3-carboxylate (PubChem CID 155670832) has the molecular formula C17H14F3N3O2 and a molecular weight of 349.31 g/mol. Its IUPAC name is methyl 5-[2-[5-amino-2-cyano-4-(trifluoromethyl)phenyl]ethyl]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[2-[5-amino-2-cyano-4-(trifluoromethyl)phenyl]ethyl]pyridine-3-carboxylate
PubChem CID155670832
Molecular FormulaC17H14F3N3O2
Molecular Weight349.31 g/mol
Exact Mass349.10
IUPAC Namemethyl 5-[2-[5-amino-2-cyano-4-(trifluoromethyl)phenyl]ethyl]pyridine-3-carboxylate
SMILESCOC(=O)c1cncc(CCc2cc(N)c(C(F)(F)F)cc2C#N)c1
InChIInChI=1S/C17H14F3N3O2/c1-25-16(24)13-4-10(8-23-9-13)2-3-11-6-15(22)14(17(18,19)20)5-12(11)7-21/h4-6,8-9H,2-3,22H2,1H3
InChIKeyXTYNQEIQNATVSJ-UHFFFAOYSA-N
XLogP3.13
TPSA89.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.31
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 5-(2-hydroxyethyl)pyridine-3-carboxylate
CID 55266237
methyl 5-(aminomethyl)-4-cyano-2-(trifluoromethyl)benzoate
CID 134645755
methyl 5-[(E)-2-[3-amino-4-(trifluoromethyl)phenyl]ethenyl]pyridine-3-carboxylate
CID 155670841
methyl 5-ethylpyridine-3-carboxylate
CID 5323747
methyl 5-(chloromethyl)-2-cyano-4-(trifluoromethyl)benzoate
CID 134646488
methyl 4-(bromomethyl)-5-cyano-2-(trifluoromethyl)benzoate
CID 134646065
methyl 2-(chloromethyl)-5-cyano-4-(trifluoromethyl)benzoate
CID 134646434
methyl 3-cyano-4,5-bis(trifluoromethyl)benzoate
CID 134645665
methyl 2-[3-amino-5-(trifluoromethyl)-4-pyridinyl]acetate
CID 133098272
methyl 4-chloro-3-cyano-5-(trifluoromethyl)benzoate
CID 134646252
methyl 5-cyano-4-(trifluoromethyl)pyridine-3-carboxylate
CID 133097319
methyl 4-cyano-5-(trifluoromethoxy)-2-(trifluoromethyl)benzoate
CID 134648198

Frequently Asked Questions

What is the IUPAC name of methyl 5-[2-[5-amino-2-cyano-4-(trifluoromethyl)phenyl]ethyl]pyridine-3-carboxylate?
The IUPAC name of methyl 5-[2-[5-amino-2-cyano-4-(trifluoromethyl)phenyl]ethyl]pyridine-3-carboxylate (CID 155670832) is methyl 5-[2-[5-amino-2-cyano-4-(trifluoromethyl)phenyl]ethyl]pyridine-3-carboxylate.
What is the SMILES notation for methyl 5-[2-[5-amino-2-cyano-4-(trifluoromethyl)phenyl]ethyl]pyridine-3-carboxylate?
The canonical SMILES for methyl 5-[2-[5-amino-2-cyano-4-(trifluoromethyl)phenyl]ethyl]pyridine-3-carboxylate is COC(=O)c1cncc(CCc2cc(N)c(C(F)(F)F)cc2C#N)c1.
What is the InChIKey of methyl 5-[2-[5-amino-2-cyano-4-(trifluoromethyl)phenyl]ethyl]pyridine-3-carboxylate?
The InChIKey is XTYNQEIQNATVSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F3N3O2/c1-25-16(24)13-4-10(8-23-9-13)2-3-11-6-15(22)14(17(18,19)20)5-12(11)7-21/h4-6,8-9H,2-3,22H2,1H3.
What are the key properties of methyl 5-[2-[5-amino-2-cyano-4-(trifluoromethyl)phenyl]ethyl]pyridine-3-carboxylate?
methyl 5-[2-[5-amino-2-cyano-4-(trifluoromethyl)phenyl]ethyl]pyridine-3-carboxylate has a molecular weight of 349.31 g/mol, XLogP of 3.13, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[2-[5-amino-2-cyano-4-(trifluoromethyl)phenyl]ethyl]pyridine-3-carboxylate is sourced from PubChem (CID 155670832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).