N-[6-cyano-5-[[4-(trifluoromethyl)phenyl]methyl]pyrazin-2-yl]-methylboronamidic acid

C14H12BF3N4O — CID 167609932

IUPACN-[6-cyano-5-[[4-(trifluoromethyl)phenyl]methyl]pyrazin-2-yl]-methylboronamidic acid
SMILESCB(O)Nc1cnc(Cc2ccc(C(F)(F)F)cc2)c(C#N)n1
InChIInChI=1S/C14H12BF3N4O/c1-15(23)22-13-8-20-11(12(7-19)21-13)6-9-2-4-10(5-3-9)14(16,17)18/h2-5,8,23H,6H2,1H3,(H,21,22)
InChIKeyUXUYIFLJMRUGTE-UHFFFAOYSA-N
MW320.08 g/mol
LogP2.48
Rot. Bonds4

About N-[6-cyano-5-[[4-(trifluoromethyl)phenyl]methyl]pyrazin-2-yl]-methylboronamidic acid

N-[6-cyano-5-[[4-(trifluoromethyl)phenyl]methyl]pyrazin-2-yl]-methylboronamidic acid (PubChem CID 167609932) has the molecular formula C14H12BF3N4O and a molecular weight of 320.08 g/mol. Its IUPAC name is N-[6-cyano-5-[[4-(trifluoromethyl)phenyl]methyl]pyrazin-2-yl]-methylboronamidic acid.

Molecular Properties

Compound NameN-[6-cyano-5-[[4-(trifluoromethyl)phenyl]methyl]pyrazin-2-yl]-methylboronamidic acid
PubChem CID167609932
Molecular FormulaC14H12BF3N4O
Molecular Weight320.08 g/mol
Exact Mass320.11
IUPAC NameN-[6-cyano-5-[[4-(trifluoromethyl)phenyl]methyl]pyrazin-2-yl]-methylboronamidic acid
SMILESCB(O)Nc1cnc(Cc2ccc(C(F)(F)F)cc2)c(C#N)n1
InChIInChI=1S/C14H12BF3N4O/c1-15(23)22-13-8-20-11(12(7-19)21-13)6-9-2-4-10(5-3-9)14(16,17)18/h2-5,8,23H,6H2,1H3,(H,21,22)
InChIKeyUXUYIFLJMRUGTE-UHFFFAOYSA-N
XLogP2.48
TPSA81.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.08
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

CID 167599666
CID 167599666
5-amino-2-[[4-(trifluoromethyl)phenyl]methyl]pyridine-3-carbonitrile
CID 167619040
3-amino-6-[4-(trifluoromethyl)anilino]pyridine-2-carbonitrile
CID 103467409
tert-butyl N-[6-cyano-5-[4-(trifluoromethyl)anilino]pyrazin-2-yl]carbamate
CID 155593993
1-tert-butyl-4-[[4-(trifluoromethyl)phenyl]methyl]benzene
CID 20719271
2,3-bis[(4-methoxyphenyl)methyl]-5-(trifluoromethyl)pyridine
CID 175075241
2-[[4-(trifluoromethyl)phenyl]methylamino]pyridine-4-carbonitrile
CID 62880130
5-cyano-N-[2-[4-(trifluoromethyl)phenyl]ethyl]pyrazine-2-carboxamide
CID 167925836
6-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4,5-triamine
CID 90898420
5-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]-2H-triazole-4-carbonitrile
CID 122478365
2-[(4-fluorophenyl)methyl]-6-(trifluoromethyl)imidazo[1,2-a]pyridine-3-carbonitrile
CID 94964291
N-methyl-3-[2-[[4-(trifluoromethyl)phenyl]methyl]-1,3-oxazol-5-yl]propan-1-amine
CID 115086973

Frequently Asked Questions

What is the IUPAC name of N-[6-cyano-5-[[4-(trifluoromethyl)phenyl]methyl]pyrazin-2-yl]-methylboronamidic acid?
The IUPAC name of N-[6-cyano-5-[[4-(trifluoromethyl)phenyl]methyl]pyrazin-2-yl]-methylboronamidic acid (CID 167609932) is N-[6-cyano-5-[[4-(trifluoromethyl)phenyl]methyl]pyrazin-2-yl]-methylboronamidic acid.
What is the SMILES notation for N-[6-cyano-5-[[4-(trifluoromethyl)phenyl]methyl]pyrazin-2-yl]-methylboronamidic acid?
The canonical SMILES for N-[6-cyano-5-[[4-(trifluoromethyl)phenyl]methyl]pyrazin-2-yl]-methylboronamidic acid is CB(O)Nc1cnc(Cc2ccc(C(F)(F)F)cc2)c(C#N)n1.
What is the InChIKey of N-[6-cyano-5-[[4-(trifluoromethyl)phenyl]methyl]pyrazin-2-yl]-methylboronamidic acid?
The InChIKey is UXUYIFLJMRUGTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BF3N4O/c1-15(23)22-13-8-20-11(12(7-19)21-13)6-9-2-4-10(5-3-9)14(16,17)18/h2-5,8,23H,6H2,1H3,(H,21,22).
What are the key properties of N-[6-cyano-5-[[4-(trifluoromethyl)phenyl]methyl]pyrazin-2-yl]-methylboronamidic acid?
N-[6-cyano-5-[[4-(trifluoromethyl)phenyl]methyl]pyrazin-2-yl]-methylboronamidic acid has a molecular weight of 320.08 g/mol, XLogP of 2.48, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-cyano-5-[[4-(trifluoromethyl)phenyl]methyl]pyrazin-2-yl]-methylboronamidic acid is sourced from PubChem (CID 167609932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).