(1R)-2,2,2-trifluoro-N-imidazo[1,2-a]pyrazin-2-ylsulfanyl-N-methyl-1-(4-methylphenyl)ethanamine

C16H15F3N4S — CID 168898686

IUPAC(1R)-2,2,2-trifluoro-N-imidazo[1,2-a]pyrazin-2-ylsulfanyl-N-methyl-1-(4-methylphenyl)ethanamine
SMILESCc1ccc([C@@H](N(C)Sc2cn3ccncc3n2)C(F)(F)F)cc1
InChIInChI=1S/C16H15F3N4S/c1-11-3-5-12(6-4-11)15(16(17,18)19)22(2)24-14-10-23-8-7-20-9-13(23)21-14/h3-10,15H,1-2H3/t15-/m1/s1
InChIKeyMJIBIWGGKYQSEE-OAHLLOKOSA-N
MW352.39 g/mol
LogP4.28
Rot. Bonds4

About (1R)-2,2,2-trifluoro-N-imidazo[1,2-a]pyrazin-2-ylsulfanyl-N-methyl-1-(4-methylphenyl)ethanamine

(1R)-2,2,2-trifluoro-N-imidazo[1,2-a]pyrazin-2-ylsulfanyl-N-methyl-1-(4-methylphenyl)ethanamine (PubChem CID 168898686) has the molecular formula C16H15F3N4S and a molecular weight of 352.39 g/mol. Its IUPAC name is (1R)-2,2,2-trifluoro-N-imidazo[1,2-a]pyrazin-2-ylsulfanyl-N-methyl-1-(4-methylphenyl)ethanamine.

Molecular Properties

Compound Name(1R)-2,2,2-trifluoro-N-imidazo[1,2-a]pyrazin-2-ylsulfanyl-N-methyl-1-(4-methylphenyl)ethanamine
PubChem CID168898686
Molecular FormulaC16H15F3N4S
Molecular Weight352.39 g/mol
Exact Mass352.10
IUPAC Name(1R)-2,2,2-trifluoro-N-imidazo[1,2-a]pyrazin-2-ylsulfanyl-N-methyl-1-(4-methylphenyl)ethanamine
SMILESCc1ccc([C@@H](N(C)Sc2cn3ccncc3n2)C(F)(F)F)cc1
InChIInChI=1S/C16H15F3N4S/c1-11-3-5-12(6-4-11)15(16(17,18)19)22(2)24-14-10-23-8-7-20-9-13(23)21-14/h3-10,15H,1-2H3/t15-/m1/s1
InChIKeyMJIBIWGGKYQSEE-OAHLLOKOSA-N
XLogP4.28
TPSA33.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(trisulfanyl)imidazo[1,2-a]pyrazine
CID 123991666
(1R)-1-(4-chlorophenyl)-2,2,2-trifluoro-N-imidazo[1,2-a]pyridin-7-ylsulfanyl-N-methylethanamine
CID 168899219
ethane;2,2,2-trifluoro-1-(3-fluoro-4-methylphenyl)-N-imidazo[1,2-a]pyridin-7-ylsulfanyl-N-methylethanamine
CID 177189295
2-(3-chloro-4-fluorophenyl)imidazo[1,2-a]pyrazine
CID 104573626
N-(3-chloroimidazo[1,2-a]pyridin-6-yl)sulfanyl-2,2,2-trifluoro-N-methyl-1-[4-(trifluoromethyl)phenyl]ethanamine
CID 168899022
2,2,2-trifluoro-N-[(5-fluoro-3-pyridinyl)sulfanyl]-N-methyl-1-[4-(trifluoromethyl)phenyl]ethanamine
CID 177189290
2,2,2-trifluoro-N,N-dimethyl-1-pyridin-4-ylethanamine
CID 116914393
2-(2,2-dimethylpropyl)imidazo[1,2-a]pyrazine
CID 58459584
ethane;2,2,2-trifluoro-N-methyl-N-([1,2,4]triazolo[1,5-a]pyridin-7-ylsulfanyl)-1-[4-(trifluoromethyl)phenyl]ethanamine
CID 177189585
2-(1,3-benzodioxol-5-yl)imidazo[1,2-a]pyrazine
CID 113428335
2-(3-methylthiophen-2-yl)imidazo[1,2-a]pyrazine
CID 104573587
5-[methyl-[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]sulfanylpyridine-3-carbonitrile
CID 168899060

Frequently Asked Questions

What is the IUPAC name of (1R)-2,2,2-trifluoro-N-imidazo[1,2-a]pyrazin-2-ylsulfanyl-N-methyl-1-(4-methylphenyl)ethanamine?
The IUPAC name of (1R)-2,2,2-trifluoro-N-imidazo[1,2-a]pyrazin-2-ylsulfanyl-N-methyl-1-(4-methylphenyl)ethanamine (CID 168898686) is (1R)-2,2,2-trifluoro-N-imidazo[1,2-a]pyrazin-2-ylsulfanyl-N-methyl-1-(4-methylphenyl)ethanamine.
What is the SMILES notation for (1R)-2,2,2-trifluoro-N-imidazo[1,2-a]pyrazin-2-ylsulfanyl-N-methyl-1-(4-methylphenyl)ethanamine?
The canonical SMILES for (1R)-2,2,2-trifluoro-N-imidazo[1,2-a]pyrazin-2-ylsulfanyl-N-methyl-1-(4-methylphenyl)ethanamine is Cc1ccc([C@@H](N(C)Sc2cn3ccncc3n2)C(F)(F)F)cc1.
What is the InChIKey of (1R)-2,2,2-trifluoro-N-imidazo[1,2-a]pyrazin-2-ylsulfanyl-N-methyl-1-(4-methylphenyl)ethanamine?
The InChIKey is MJIBIWGGKYQSEE-OAHLLOKOSA-N. The full InChI is InChI=1S/C16H15F3N4S/c1-11-3-5-12(6-4-11)15(16(17,18)19)22(2)24-14-10-23-8-7-20-9-13(23)21-14/h3-10,15H,1-2H3/t15-/m1/s1.
What are the key properties of (1R)-2,2,2-trifluoro-N-imidazo[1,2-a]pyrazin-2-ylsulfanyl-N-methyl-1-(4-methylphenyl)ethanamine?
(1R)-2,2,2-trifluoro-N-imidazo[1,2-a]pyrazin-2-ylsulfanyl-N-methyl-1-(4-methylphenyl)ethanamine has a molecular weight of 352.39 g/mol, XLogP of 4.28, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-2,2,2-trifluoro-N-imidazo[1,2-a]pyrazin-2-ylsulfanyl-N-methyl-1-(4-methylphenyl)ethanamine is sourced from PubChem (CID 168898686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).