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

C18H17F3N4O2S — CID 139465801

IUPAC2-[3-[5-amino-6-(3-methyl-1,2-thiazol-5-yl)pyrazin-2-yl]-4-methylphenyl]-3,3,3-trifluoropropane-1,2-diol
SMILESCc1cc(-c2nc(-c3cc(C(O)(CO)C(F)(F)F)ccc3C)cnc2N)sn1
InChIInChI=1S/C18H17F3N4O2S/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/h3-7,26-27H,8H2,1-2H3,(H2,22,23)
InChIKeyKPECWMJDWJHYST-UHFFFAOYSA-N
MW410.42 g/mol
LogP3.21
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-[3-[5-amino-6-(3-methyl-1,2-thiazol-5-yl)pyrazin-2-yl]-4-methylphenyl]-3,3,3-trifluoropropane-1,2-diol (PubChem CID 139465801) has the molecular formula C18H17F3N4O2S and a molecular weight of 410.42 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.

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
PubChem CID139465801
Molecular FormulaC18H17F3N4O2S
Molecular Weight410.42 g/mol
Exact Mass410.10
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
SMILESCc1cc(-c2nc(-c3cc(C(O)(CO)C(F)(F)F)ccc3C)cnc2N)sn1
InChIInChI=1S/C18H17F3N4O2S/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/h3-7,26-27H,8H2,1-2H3,(H2,22,23)
InChIKeyKPECWMJDWJHYST-UHFFFAOYSA-N
XLogP3.21
TPSA105.15 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.42
LogP ≤ 53.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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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?
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 (CID 139465801) 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.
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?
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 is Cc1cc(-c2nc(-c3cc(C(O)(CO)C(F)(F)F)ccc3C)cnc2N)sn1.
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?
The InChIKey is KPECWMJDWJHYST-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3N4O2S/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/h3-7,26-27H,8H2,1-2H3,(H2,22,23).
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-[3-[5-amino-6-(3-methyl-1,2-thiazol-5-yl)pyrazin-2-yl]-4-methylphenyl]-3,3,3-trifluoropropane-1,2-diol has a molecular weight of 410.42 g/mol, XLogP of 3.21, 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-(3-methyl-1,2-thiazol-5-yl)pyrazin-2-yl]-4-methylphenyl]-3,3,3-trifluoropropane-1,2-diol is sourced from PubChem (CID 139465801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).