2-[3-[5-amino-6-(3-methyl-1,2-thiazol-5-yl)pyrazin-2-yl]-4-methylphenyl]-3,3,3-trifluoropropane-1,2-diol;2,2,2-trifluoroacetic acid

C20H18F6N4O4S — CID 175698629

IUPAC2-[3-[5-amino-6-(3-methyl-1,2-thiazol-5-yl)pyrazin-2-yl]-4-methylphenyl]-3,3,3-trifluoropropane-1,2-diol;2,2,2-trifluoroacetic acid
SMILESCc1cc(-c2nc(-c3cc(C(O)(CO)C(F)(F)F)ccc3C)cnc2N)sn1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H17F3N4O2S.C2HF3O2/c1-9-3-4-11(17(27,8-26)18(19,20)21)6-12(9)13-7-23-16(22)15(24-13)14-5-10(2)25-28-14;3-2(4,5)1(6)7/h3-7,26-27H,8H2,1-2H3,(H2,22,23);(H,6,7)
InChIKeyXUNQJMXLLBFWCL-UHFFFAOYSA-N
MW524.44 g/mol
LogP3.84
Rot. Bonds4

About 2-[3-[5-amino-6-(3-methyl-1,2-thiazol-5-yl)pyrazin-2-yl]-4-methylphenyl]-3,3,3-trifluoropropane-1,2-diol;2,2,2-trifluoroacetic acid

2-[3-[5-amino-6-(3-methyl-1,2-thiazol-5-yl)pyrazin-2-yl]-4-methylphenyl]-3,3,3-trifluoropropane-1,2-diol;2,2,2-trifluoroacetic acid (PubChem CID 175698629) has the molecular formula C20H18F6N4O4S and a molecular weight of 524.44 g/mol. Its IUPAC name is 2-[3-[5-amino-6-(3-methyl-1,2-thiazol-5-yl)pyrazin-2-yl]-4-methylphenyl]-3,3,3-trifluoropropane-1,2-diol;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[3-[5-amino-6-(3-methyl-1,2-thiazol-5-yl)pyrazin-2-yl]-4-methylphenyl]-3,3,3-trifluoropropane-1,2-diol;2,2,2-trifluoroacetic acid
PubChem CID175698629
Molecular FormulaC20H18F6N4O4S
Molecular Weight524.44 g/mol
Exact Mass524.10
IUPAC Name2-[3-[5-amino-6-(3-methyl-1,2-thiazol-5-yl)pyrazin-2-yl]-4-methylphenyl]-3,3,3-trifluoropropane-1,2-diol;2,2,2-trifluoroacetic acid
SMILESCc1cc(-c2nc(-c3cc(C(O)(CO)C(F)(F)F)ccc3C)cnc2N)sn1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H17F3N4O2S.C2HF3O2/c1-9-3-4-11(17(27,8-26)18(19,20)21)6-12(9)13-7-23-16(22)15(24-13)14-5-10(2)25-28-14;3-2(4,5)1(6)7/h3-7,26-27H,8H2,1-2H3,(H2,22,23);(H,6,7)
InChIKeyXUNQJMXLLBFWCL-UHFFFAOYSA-N
XLogP3.84
TPSA142.45 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.44
LogP ≤ 53.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 2-[3-[5-amino-6-(3-methyl-1,2-thiazol-5-yl)pyrazin-2-yl]-4-methylphenyl]-3,3,3-trifluoropropane-1,2-diol;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

2-[3-[5-amino-6-(6-methyl-3-pyridinyl)pyrazin-2-yl]-4-methylphenyl]-3,3,3-trifluoro-2-hydroxypropanamide;bis(2,2,2-trifluoroacetic acid)
CID 156514181
3-amino-N-[4-(hydroxymethyl)-1-bicyclo[2.1.1]hexanyl]-6-[2-methyl-5-[(2S)-1,1,1-trifluoro-2,3-dihydroxypropan-2-yl]phenyl]pyrazine-2-carboxamide
CID 171392725
3-amino-2-[3-(5-amino-6-chloropyrazin-2-yl)-4-methylphenyl]-1,1,1-trifluoropropan-2-ol
CID 138562312
3-amino-6-[5-(3-amino-1,1,1-trifluoro-2-hydroxy-3-oxopropan-2-yl)-2-methylphenyl]-N-(1-hydroxy-2-methylpropan-2-yl)pyrazine-2-carboxamide
CID 150317870
3-amino-N-(1-hydroxy-2-methylpropan-2-yl)-6-[2-methyl-5-(1,1,1-trifluoro-2-hydroxy-3-oxopropan-2-yl)phenyl]pyrazine-2-carboxamide;methanamine
CID 153389228
2-[3-[5-amino-6-(5-methyl-1H-pyrazol-4-yl)pyrazin-2-yl]-4-(trideuteriomethyl)phenyl]-1,1,1,4,4,4-hexafluorobutane-2,3-diol;2,2,2-trifluoroacetic acid
CID 175698595
2-[3-[8-amino-6-[2-(trideuteriomethyl)pyrazol-3-yl]imidazo[1,2-a]pyrazin-3-yl]-4-methylphenyl]-3,3,3-trifluoropropane-1,2-diol;2,2,2-trifluoroacetic acid
CID 138619331
3-amino-6-[5-(1,1-difluoro-2,3-dihydroxypropan-2-yl)-2-(trideuteriomethyl)phenyl]pyrazine-2-carboxylic acid
CID 139465791
[[2-[3-[5-amino-6-(2-methylpyrazol-3-yl)pyrazin-2-yl]-4-methylphenyl]-3,3,3-trifluoro-2-hydroxypropanoyl]amino] 2,2,2-trifluoroacetate
CID 153305429
3-amino-N-[(3S,4R)-3-hydroxyoxan-4-yl]-6-[2-(trideuteriomethyl)-5-[(2S)-1,1,1-trifluoro-2,3-dihydroxypropan-2-yl]phenyl]pyrazine-2-carboxamide
CID 151809863
5-[3-amino-6-[5-(3-amino-1,1,1-trifluoro-2-hydroxy-3-oxopropan-2-yl)-2-methylphenyl]pyrazin-2-yl]-N-methylpyridine-2-carboxamide
CID 152592478
2-[3-[5-amino-6-[1-[(1-cyanocyclopropyl)methyl]pyrazol-4-yl]pyrazin-2-yl]-4-methylphenyl]-3,3,3-trifluoro-2-hydroxypropanamide
CID 151027623

Frequently Asked Questions

What is the IUPAC name of 2-[3-[5-amino-6-(3-methyl-1,2-thiazol-5-yl)pyrazin-2-yl]-4-methylphenyl]-3,3,3-trifluoropropane-1,2-diol;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[3-[5-amino-6-(3-methyl-1,2-thiazol-5-yl)pyrazin-2-yl]-4-methylphenyl]-3,3,3-trifluoropropane-1,2-diol;2,2,2-trifluoroacetic acid (CID 175698629) is 2-[3-[5-amino-6-(3-methyl-1,2-thiazol-5-yl)pyrazin-2-yl]-4-methylphenyl]-3,3,3-trifluoropropane-1,2-diol;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[3-[5-amino-6-(3-methyl-1,2-thiazol-5-yl)pyrazin-2-yl]-4-methylphenyl]-3,3,3-trifluoropropane-1,2-diol;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[3-[5-amino-6-(3-methyl-1,2-thiazol-5-yl)pyrazin-2-yl]-4-methylphenyl]-3,3,3-trifluoropropane-1,2-diol;2,2,2-trifluoroacetic acid is Cc1cc(-c2nc(-c3cc(C(O)(CO)C(F)(F)F)ccc3C)cnc2N)sn1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[3-[5-amino-6-(3-methyl-1,2-thiazol-5-yl)pyrazin-2-yl]-4-methylphenyl]-3,3,3-trifluoropropane-1,2-diol;2,2,2-trifluoroacetic acid?
The InChIKey is XUNQJMXLLBFWCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3N4O2S.C2HF3O2/c1-9-3-4-11(17(27,8-26)18(19,20)21)6-12(9)13-7-23-16(22)15(24-13)14-5-10(2)25-28-14;3-2(4,5)1(6)7/h3-7,26-27H,8H2,1-2H3,(H2,22,23);(H,6,7).
What are the key properties of 2-[3-[5-amino-6-(3-methyl-1,2-thiazol-5-yl)pyrazin-2-yl]-4-methylphenyl]-3,3,3-trifluoropropane-1,2-diol;2,2,2-trifluoroacetic acid?
2-[3-[5-amino-6-(3-methyl-1,2-thiazol-5-yl)pyrazin-2-yl]-4-methylphenyl]-3,3,3-trifluoropropane-1,2-diol;2,2,2-trifluoroacetic acid has a molecular weight of 524.44 g/mol, XLogP of 3.84, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[5-amino-6-(3-methyl-1,2-thiazol-5-yl)pyrazin-2-yl]-4-methylphenyl]-3,3,3-trifluoropropane-1,2-diol;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 175698629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).