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

C17H15F3N4O2S — CID 139465726

IUPAC2-[3-[5-amino-6-(1,2-thiazol-5-yl)pyrazin-2-yl]-4-methylphenyl]-3,3,3-trifluoropropane-1,2-diol
SMILESCc1ccc(C(O)(CO)C(F)(F)F)cc1-c1cnc(N)c(-c2ccns2)n1
InChIInChI=1S/C17H15F3N4O2S/c1-9-2-3-10(16(26,8-25)17(18,19)20)6-11(9)12-7-22-15(21)14(24-12)13-4-5-23-27-13/h2-7,25-26H,8H2,1H3,(H2,21,22)
InChIKeyWCORAOAAZYCSRF-UHFFFAOYSA-N
MW396.39 g/mol
LogP2.90
Rot. Bonds4

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

2-[3-[5-amino-6-(1,2-thiazol-5-yl)pyrazin-2-yl]-4-methylphenyl]-3,3,3-trifluoropropane-1,2-diol (PubChem CID 139465726) has the molecular formula C17H15F3N4O2S and a molecular weight of 396.39 g/mol. Its IUPAC name is 2-[3-[5-amino-6-(1,2-thiazol-5-yl)pyrazin-2-yl]-4-methylphenyl]-3,3,3-trifluoropropane-1,2-diol.

Molecular Properties

Compound Name2-[3-[5-amino-6-(1,2-thiazol-5-yl)pyrazin-2-yl]-4-methylphenyl]-3,3,3-trifluoropropane-1,2-diol
PubChem CID139465726
Molecular FormulaC17H15F3N4O2S
Molecular Weight396.39 g/mol
Exact Mass396.09
IUPAC Name2-[3-[5-amino-6-(1,2-thiazol-5-yl)pyrazin-2-yl]-4-methylphenyl]-3,3,3-trifluoropropane-1,2-diol
SMILESCc1ccc(C(O)(CO)C(F)(F)F)cc1-c1cnc(N)c(-c2ccns2)n1
InChIInChI=1S/C17H15F3N4O2S/c1-9-2-3-10(16(26,8-25)17(18,19)20)6-11(9)12-7-22-15(21)14(24-12)13-4-5-23-27-13/h2-7,25-26H,8H2,1H3,(H2,21,22)
InChIKeyWCORAOAAZYCSRF-UHFFFAOYSA-N
XLogP2.90
TPSA105.15 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.39
LogP ≤ 52.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

US10738057, Example 233
CID 155884321
US11225486, Example 73
CID 166595933
US11225486, Example 72
CID 166596212
US11926616, Example 23
CID 139465722
2-(3-(5-Amino-6-(2-methylthiazol-5-yl)pyrazin-2-yl)-4-methvlphenyl)-3,3,3-trifluoropropane-1,2-diol trifluoroacetate salt (single enantiomer isolated, believed to be (S)-2-(3-(5-Amino-6-(2-methylthiazol-5-yl)pyrazin-2-yl)-4-methylphenyl)-3,3,3-trifluoropropane-1,2-diol)
CID 139465728
2-(3-(5-Amino-6-(1-methyl-1H-pyrazol-4-yl)pyrazin-2-yl)-4-methylphenyl)-3,3,3-trifluoropropane-1,2-diol, trifluoroacetate salt (single enantiomer isolated, believed to be (S)-2-(3-(5-Amino-6-(1-methyl-1H-pyrazol-4-yl)pyrazin-2-yl)-4-methylphenyl)-3,3,3-trifluoropropane-1,2-diol)
CID 139465734
US11926616, Example 5
CID 139465739
US11926616, Example 12
CID 139465760
US12365668, Example 14
CID 139465761
US11926616, Example 15
CID 139465773
US11926616, Example 25
CID 139465780
2-(3-(5-Amino-6-(1H-1,2,3-triazol-1-yl)pyrazin-2-yl)-4-methylphenyl)-3,3,3-trifluoropropane-1,2-diol, trifluoroacetate salt (single enantiomer isolated, believed to be (S)-2-(3-(5-Amino-6-(1H-1,2,3-triazol-1-yl)pyrazin-2-yl)-4-methylphenyl)-3,3,3-trifluoropropane-1,2-diol)
CID 139465782

Frequently Asked Questions

What is the IUPAC name of 2-[3-[5-amino-6-(1,2-thiazol-5-yl)pyrazin-2-yl]-4-methylphenyl]-3,3,3-trifluoropropane-1,2-diol?
The IUPAC name of 2-[3-[5-amino-6-(1,2-thiazol-5-yl)pyrazin-2-yl]-4-methylphenyl]-3,3,3-trifluoropropane-1,2-diol (CID 139465726) is 2-[3-[5-amino-6-(1,2-thiazol-5-yl)pyrazin-2-yl]-4-methylphenyl]-3,3,3-trifluoropropane-1,2-diol.
What is the SMILES notation for 2-[3-[5-amino-6-(1,2-thiazol-5-yl)pyrazin-2-yl]-4-methylphenyl]-3,3,3-trifluoropropane-1,2-diol?
The canonical SMILES for 2-[3-[5-amino-6-(1,2-thiazol-5-yl)pyrazin-2-yl]-4-methylphenyl]-3,3,3-trifluoropropane-1,2-diol is Cc1ccc(C(O)(CO)C(F)(F)F)cc1-c1cnc(N)c(-c2ccns2)n1.
What is the InChIKey of 2-[3-[5-amino-6-(1,2-thiazol-5-yl)pyrazin-2-yl]-4-methylphenyl]-3,3,3-trifluoropropane-1,2-diol?
The InChIKey is WCORAOAAZYCSRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F3N4O2S/c1-9-2-3-10(16(26,8-25)17(18,19)20)6-11(9)12-7-22-15(21)14(24-12)13-4-5-23-27-13/h2-7,25-26H,8H2,1H3,(H2,21,22).
What are the key properties of 2-[3-[5-amino-6-(1,2-thiazol-5-yl)pyrazin-2-yl]-4-methylphenyl]-3,3,3-trifluoropropane-1,2-diol?
2-[3-[5-amino-6-(1,2-thiazol-5-yl)pyrazin-2-yl]-4-methylphenyl]-3,3,3-trifluoropropane-1,2-diol has a molecular weight of 396.39 g/mol, XLogP of 2.90, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[5-amino-6-(1,2-thiazol-5-yl)pyrazin-2-yl]-4-methylphenyl]-3,3,3-trifluoropropane-1,2-diol is sourced from PubChem (CID 139465726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).