N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-6-(trifluoromethyl)pyrazine-2-carboxamide

C13H12F3N5O — CID 167947054

IUPACN-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-6-(trifluoromethyl)pyrazine-2-carboxamide
SMILESC#CCCC1(CCNC(=O)c2cncc(C(F)(F)F)n2)N=N1
InChIInChI=1S/C13H12F3N5O/c1-2-3-4-12(20-21-12)5-6-18-11(22)9-7-17-8-10(19-9)13(14,15)16/h1,7-8H,3-6H2,(H,18,22)
InChIKeyYSXXFXJBDQABHE-UHFFFAOYSA-N
MW311.27 g/mol
LogP2.19
Rot. Bonds6

About N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-6-(trifluoromethyl)pyrazine-2-carboxamide

N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-6-(trifluoromethyl)pyrazine-2-carboxamide (PubChem CID 167947054) has the molecular formula C13H12F3N5O and a molecular weight of 311.27 g/mol. Its IUPAC name is N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-6-(trifluoromethyl)pyrazine-2-carboxamide.

Molecular Properties

Compound NameN-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-6-(trifluoromethyl)pyrazine-2-carboxamide
PubChem CID167947054
Molecular FormulaC13H12F3N5O
Molecular Weight311.27 g/mol
Exact Mass311.10
IUPAC NameN-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-6-(trifluoromethyl)pyrazine-2-carboxamide
SMILESC#CCCC1(CCNC(=O)c2cncc(C(F)(F)F)n2)N=N1
InChIInChI=1S/C13H12F3N5O/c1-2-3-4-12(20-21-12)5-6-18-11(22)9-7-17-8-10(19-9)13(14,15)16/h1,7-8H,3-6H2,(H,18,22)
InChIKeyYSXXFXJBDQABHE-UHFFFAOYSA-N
XLogP2.19
TPSA79.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.27
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-6-(trifluoromethyl)pyrazine-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-acetamido-N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-5-(trifluoromethyl)benzamide
CID 167765934
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-5-(cyclopropylmethoxy)pyrazine-2-carboxamide
CID 166416639
1-N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-4-N-phenylbenzene-1,4-dicarboxamide
CID 167956459
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-oxo-3-(2,2,2-trifluoroethyl)-1H-benzimidazole-5-carboxamide
CID 167812615
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-3-[5-(trifluoromethyl)pyrazol-1-yl]benzamide
CID 166416492
2-[2-(3-but-3-ynyldiazirin-3-yl)ethylcarbamoyl]-1-methylpyrrolo[2,3-b]pyridine-5-carboxylic acid
CID 166430099
N-[2-[2-(3-but-3-ynyldiazirin-3-yl)ethylamino]-2-oxoethyl]-3,5-difluorobenzamide
CID 146149809
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-4-(methanesulfonamido)benzamide
CID 167910678
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-5-pyrrolidin-2-yl-1H-pyrazole-3-carboxamide
CID 166430165
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(1-methoxyethyl)-1,3-thiazole-5-carboxamide
CID 166416559
N-[3-[2-(3-but-3-ynyldiazirin-3-yl)ethylamino]-3-oxopropyl]-2,4-difluorobenzamide
CID 166416382
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2,5-dimethylpyrazolo[1,5-a]pyrimidine-7-carboxamide
CID 166416469

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-6-(trifluoromethyl)pyrazine-2-carboxamide?
The IUPAC name of N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-6-(trifluoromethyl)pyrazine-2-carboxamide (CID 167947054) is N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-6-(trifluoromethyl)pyrazine-2-carboxamide.
What is the SMILES notation for N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-6-(trifluoromethyl)pyrazine-2-carboxamide?
The canonical SMILES for N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-6-(trifluoromethyl)pyrazine-2-carboxamide is C#CCCC1(CCNC(=O)c2cncc(C(F)(F)F)n2)N=N1.
What is the InChIKey of N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-6-(trifluoromethyl)pyrazine-2-carboxamide?
The InChIKey is YSXXFXJBDQABHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3N5O/c1-2-3-4-12(20-21-12)5-6-18-11(22)9-7-17-8-10(19-9)13(14,15)16/h1,7-8H,3-6H2,(H,18,22).
What are the key properties of N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-6-(trifluoromethyl)pyrazine-2-carboxamide?
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-6-(trifluoromethyl)pyrazine-2-carboxamide has a molecular weight of 311.27 g/mol, XLogP of 2.19, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-6-(trifluoromethyl)pyrazine-2-carboxamide is sourced from PubChem (CID 167947054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).