6-(2-cyanoethylamino)-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]pyridine-2-carboxylic acid

C18H15FN6O2 — CID 171820382

IUPAC6-(2-cyanoethylamino)-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]pyridine-2-carboxylic acid
SMILESCn1cnnc1-c1cc(F)ccc1-c1cc(NCCC#N)nc(C(=O)O)c1
InChIInChI=1S/C18H15FN6O2/c1-25-10-22-24-17(25)14-9-12(19)3-4-13(14)11-7-15(18(26)27)23-16(8-11)21-6-2-5-20/h3-4,7-10H,2,6H2,1H3,(H,21,23)(H,26,27)
InChIKeyWTPVASBJGONXHH-UHFFFAOYSA-N
MW366.36 g/mol
LogP2.71
Rot. Bonds6

About 6-(2-cyanoethylamino)-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]pyridine-2-carboxylic acid

6-(2-cyanoethylamino)-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]pyridine-2-carboxylic acid (PubChem CID 171820382) has the molecular formula C18H15FN6O2 and a molecular weight of 366.36 g/mol. Its IUPAC name is 6-(2-cyanoethylamino)-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name6-(2-cyanoethylamino)-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]pyridine-2-carboxylic acid
PubChem CID171820382
Molecular FormulaC18H15FN6O2
Molecular Weight366.36 g/mol
Exact Mass366.12
IUPAC Name6-(2-cyanoethylamino)-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]pyridine-2-carboxylic acid
SMILESCn1cnnc1-c1cc(F)ccc1-c1cc(NCCC#N)nc(C(=O)O)c1
InChIInChI=1S/C18H15FN6O2/c1-25-10-22-24-17(25)14-9-12(19)3-4-13(14)11-7-15(18(26)27)23-16(8-11)21-6-2-5-20/h3-4,7-10H,2,6H2,1H3,(H,21,23)(H,26,27)
InChIKeyWTPVASBJGONXHH-UHFFFAOYSA-N
XLogP2.71
TPSA116.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.36
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[[4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-6-formyl-2-pyridinyl]amino]propanenitrile
CID 171820455
3-[2-(but-3-ynylamino)-6-chloro-4-pyridinyl]-4-(4-methyl-1,2,4-triazol-3-yl)benzonitrile
CID 171820453
6-ethoxy-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]pyridine-2-carbaldehyde
CID 166556269
2-chloro-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]pyridine
CID 166556278
3-[2-(2-cyanoethylamino)-6-[5-[[methyl(propan-2-yl)amino]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-4-(4-methyl-1,2,4-triazol-3-yl)benzonitrile
CID 171515071
N-[6-(ethylamino)-4-[2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-2-methylidenebut-3-enamide
CID 165411345
3-(2-bromo-5-fluorophenyl)-4-methyl-1,2,4-triazole
CID 115395337
3-[2-(2-cyanoethylamino)-6-[3-oxo-5-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-4-(4-methyl-1,2,4-triazol-3-yl)benzonitrile;propane
CID 171515976
N-[2-amino-5-(hydroxymethyl)-3-(trifluoromethyl)phenyl]-6-(ethylamino)-4-[2-(4-methyl-1,2,4-triazol-3-yl)phenyl]pyridine-2-carboxamide
CID 166557994
3-[[4-[5-amino-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-6-[5-[(1-fluorocyclobutyl)methoxymethyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-2-pyridinyl]amino]propanenitrile
CID 171515372
N-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-1-(2-methylpropyl)-2-oxo-5-(piperidin-1-ylmethyl)pyridine-3-carboxamide
CID 176972470
[2-[3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]imidazo[1,2-a]pyridin-6-yl]methanol
CID 166557900

Frequently Asked Questions

What is the IUPAC name of 6-(2-cyanoethylamino)-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]pyridine-2-carboxylic acid?
The IUPAC name of 6-(2-cyanoethylamino)-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]pyridine-2-carboxylic acid (CID 171820382) is 6-(2-cyanoethylamino)-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]pyridine-2-carboxylic acid.
What is the SMILES notation for 6-(2-cyanoethylamino)-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]pyridine-2-carboxylic acid?
The canonical SMILES for 6-(2-cyanoethylamino)-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]pyridine-2-carboxylic acid is Cn1cnnc1-c1cc(F)ccc1-c1cc(NCCC#N)nc(C(=O)O)c1.
What is the InChIKey of 6-(2-cyanoethylamino)-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]pyridine-2-carboxylic acid?
The InChIKey is WTPVASBJGONXHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15FN6O2/c1-25-10-22-24-17(25)14-9-12(19)3-4-13(14)11-7-15(18(26)27)23-16(8-11)21-6-2-5-20/h3-4,7-10H,2,6H2,1H3,(H,21,23)(H,26,27).
What are the key properties of 6-(2-cyanoethylamino)-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]pyridine-2-carboxylic acid?
6-(2-cyanoethylamino)-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]pyridine-2-carboxylic acid has a molecular weight of 366.36 g/mol, XLogP of 2.71, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-cyanoethylamino)-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 171820382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).