2,2,2-trifluoro-1-[3-(3-methylphenyl)sulfonyl-5H-pyrrolo[2,3-b]pyrazin-2-yl]ethanamine;hydrochloride

C15H14ClF3N4O2S — CID 141383368

IUPAC2,2,2-trifluoro-1-[3-(3-methylphenyl)sulfonyl-5H-pyrrolo[2,3-b]pyrazin-2-yl]ethanamine;hydrochloride
SMILESCc1cccc(S(=O)(=O)c2nc3[nH]ccc3nc2C(N)C(F)(F)F)c1.Cl
InChIInChI=1S/C15H13F3N4O2S.ClH/c1-8-3-2-4-9(7-8)25(23,24)14-11(12(19)15(16,17)18)21-10-5-6-20-13(10)22-14;/h2-7,12H,19H2,1H3,(H,20,22);1H
InChIKeyJDTMJLXGHQVIOZ-UHFFFAOYSA-N
MW406.82 g/mol
LogP3.08
Rot. Bonds3

About 2,2,2-trifluoro-1-[3-(3-methylphenyl)sulfonyl-5H-pyrrolo[2,3-b]pyrazin-2-yl]ethanamine;hydrochloride

2,2,2-trifluoro-1-[3-(3-methylphenyl)sulfonyl-5H-pyrrolo[2,3-b]pyrazin-2-yl]ethanamine;hydrochloride (PubChem CID 141383368) has the molecular formula C15H14ClF3N4O2S and a molecular weight of 406.82 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-[3-(3-methylphenyl)sulfonyl-5H-pyrrolo[2,3-b]pyrazin-2-yl]ethanamine;hydrochloride.

Molecular Properties

Compound Name2,2,2-trifluoro-1-[3-(3-methylphenyl)sulfonyl-5H-pyrrolo[2,3-b]pyrazin-2-yl]ethanamine;hydrochloride
PubChem CID141383368
Molecular FormulaC15H14ClF3N4O2S
Molecular Weight406.82 g/mol
Exact Mass406.05
IUPAC Name2,2,2-trifluoro-1-[3-(3-methylphenyl)sulfonyl-5H-pyrrolo[2,3-b]pyrazin-2-yl]ethanamine;hydrochloride
SMILESCc1cccc(S(=O)(=O)c2nc3[nH]ccc3nc2C(N)C(F)(F)F)c1.Cl
InChIInChI=1S/C15H13F3N4O2S.ClH/c1-8-3-2-4-9(7-8)25(23,24)14-11(12(19)15(16,17)18)21-10-5-6-20-13(10)22-14;/h2-7,12H,19H2,1H3,(H,20,22);1H
InChIKeyJDTMJLXGHQVIOZ-UHFFFAOYSA-N
XLogP3.08
TPSA101.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.82
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[3-(3-methylphenyl)sulfonyl-5H-pyrrolo[2,3-b]pyrazin-2-yl]methanol
CID 141256016
2-[(E)-3-cyclohexylprop-1-enyl]-3-(3-methylphenyl)sulfonyl-5H-pyrrolo[2,3-b]pyrazine
CID 141393864
2-[(3-methylphenyl)sulfonyl-(5H-pyrrolo[2,3-b]pyrazin-2-yl)amino]acetamide
CID 141383298
2-bromo-7-iodo-3-(3-methylphenyl)sulfonyl-5H-pyrrolo[2,3-b]pyrazine
CID 175416588
3-methyl-2-propan-2-yl-5H-pyrrolo[2,3-b]pyrazine
CID 168797976
(1S)-2,2,2-trifluoro-1-(3-methylsulfonylphenyl)ethanamine;hydrochloride
CID 162344458
1-(2-bromo-3,3,3-trifluoropropyl)sulfonyl-3-methylbenzene
CID 64758113
methylidene-(3-methylphenyl)-oxo-(trifluoromethyl)-λ6-sulfane
CID 123408730
3-methylbenzenesulfonamide
CID 69347063
3-methyl-N-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]benzenesulfonamide
CID 4669195
sodium 3-methylbenzenesulfonate
CID 23684709
[(3-methylphenyl)-diphenyl-λ4-sulfanyl] 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate
CID 87483023

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-[3-(3-methylphenyl)sulfonyl-5H-pyrrolo[2,3-b]pyrazin-2-yl]ethanamine;hydrochloride?
The IUPAC name of 2,2,2-trifluoro-1-[3-(3-methylphenyl)sulfonyl-5H-pyrrolo[2,3-b]pyrazin-2-yl]ethanamine;hydrochloride (CID 141383368) is 2,2,2-trifluoro-1-[3-(3-methylphenyl)sulfonyl-5H-pyrrolo[2,3-b]pyrazin-2-yl]ethanamine;hydrochloride.
What is the SMILES notation for 2,2,2-trifluoro-1-[3-(3-methylphenyl)sulfonyl-5H-pyrrolo[2,3-b]pyrazin-2-yl]ethanamine;hydrochloride?
The canonical SMILES for 2,2,2-trifluoro-1-[3-(3-methylphenyl)sulfonyl-5H-pyrrolo[2,3-b]pyrazin-2-yl]ethanamine;hydrochloride is Cc1cccc(S(=O)(=O)c2nc3[nH]ccc3nc2C(N)C(F)(F)F)c1.Cl.
What is the InChIKey of 2,2,2-trifluoro-1-[3-(3-methylphenyl)sulfonyl-5H-pyrrolo[2,3-b]pyrazin-2-yl]ethanamine;hydrochloride?
The InChIKey is JDTMJLXGHQVIOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F3N4O2S.ClH/c1-8-3-2-4-9(7-8)25(23,24)14-11(12(19)15(16,17)18)21-10-5-6-20-13(10)22-14;/h2-7,12H,19H2,1H3,(H,20,22);1H.
What are the key properties of 2,2,2-trifluoro-1-[3-(3-methylphenyl)sulfonyl-5H-pyrrolo[2,3-b]pyrazin-2-yl]ethanamine;hydrochloride?
2,2,2-trifluoro-1-[3-(3-methylphenyl)sulfonyl-5H-pyrrolo[2,3-b]pyrazin-2-yl]ethanamine;hydrochloride has a molecular weight of 406.82 g/mol, XLogP of 3.08, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-1-[3-(3-methylphenyl)sulfonyl-5H-pyrrolo[2,3-b]pyrazin-2-yl]ethanamine;hydrochloride is sourced from PubChem (CID 141383368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).