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

C15H13F6N3O2 — CID 139465780

IUPAC2-[3-[5-amino-6-(trifluoromethyl)pyrazin-2-yl]-4-methylphenyl]-3,3,3-trifluoropropane-1,2-diol
SMILESCc1ccc(C(O)(CO)C(F)(F)F)cc1-c1cnc(N)c(C(F)(F)F)n1
InChIInChI=1S/C15H13F6N3O2/c1-7-2-3-8(13(26,6-25)15(19,20)21)4-9(7)10-5-23-12(22)11(24-10)14(16,17)18/h2-5,25-26H,6H2,1H3,(H2,22,23)
InChIKeyWUQGPRWTDRPWQT-UHFFFAOYSA-N
MW381.28 g/mol
LogP2.80
Rot. Bonds3

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

2-[3-[5-amino-6-(trifluoromethyl)pyrazin-2-yl]-4-methylphenyl]-3,3,3-trifluoropropane-1,2-diol (PubChem CID 139465780) has the molecular formula C15H13F6N3O2 and a molecular weight of 381.28 g/mol. Its IUPAC name is 2-[3-[5-amino-6-(trifluoromethyl)pyrazin-2-yl]-4-methylphenyl]-3,3,3-trifluoropropane-1,2-diol.

Molecular Properties

Compound Name2-[3-[5-amino-6-(trifluoromethyl)pyrazin-2-yl]-4-methylphenyl]-3,3,3-trifluoropropane-1,2-diol
PubChem CID139465780
Molecular FormulaC15H13F6N3O2
Molecular Weight381.28 g/mol
Exact Mass381.09
IUPAC Name2-[3-[5-amino-6-(trifluoromethyl)pyrazin-2-yl]-4-methylphenyl]-3,3,3-trifluoropropane-1,2-diol
SMILESCc1ccc(C(O)(CO)C(F)(F)F)cc1-c1cnc(N)c(C(F)(F)F)n1
InChIInChI=1S/C15H13F6N3O2/c1-7-2-3-8(13(26,6-25)15(19,20)21)4-9(7)10-5-23-12(22)11(24-10)14(16,17)18/h2-5,25-26H,6H2,1H3,(H2,22,23)
InChIKeyWUQGPRWTDRPWQT-UHFFFAOYSA-N
XLogP2.80
TPSA92.26 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.28
LogP ≤ 52.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 2-[3-[5-amino-6-(trifluoromethyl)pyrazin-2-yl]-4-methylphenyl]-3,3,3-trifluoropropane-1,2-diol with MolForge

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Related Compounds

US10738057, Example 4
CID 138561369
US10738057, Example 7
CID 138561688
US10738057, Example 23
CID 138562184
US10738057, Example 18
CID 138562236
US10738057, Example 24
CID 138562261
US10738057, Example 53
CID 138562310
US10738057, Example 79
CID 138562342
US11046658, Example 64
CID 149648297
US11046658, Example 92
CID 149886579
US11046658, Example 85
CID 150019963
US11046658, Example 97
CID 150334031
US11046658, Example 46
CID 150749070

Frequently Asked Questions

What is the IUPAC name of 2-[3-[5-amino-6-(trifluoromethyl)pyrazin-2-yl]-4-methylphenyl]-3,3,3-trifluoropropane-1,2-diol?
The IUPAC name of 2-[3-[5-amino-6-(trifluoromethyl)pyrazin-2-yl]-4-methylphenyl]-3,3,3-trifluoropropane-1,2-diol (CID 139465780) is 2-[3-[5-amino-6-(trifluoromethyl)pyrazin-2-yl]-4-methylphenyl]-3,3,3-trifluoropropane-1,2-diol.
What is the SMILES notation for 2-[3-[5-amino-6-(trifluoromethyl)pyrazin-2-yl]-4-methylphenyl]-3,3,3-trifluoropropane-1,2-diol?
The canonical SMILES for 2-[3-[5-amino-6-(trifluoromethyl)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(C(F)(F)F)n1.
What is the InChIKey of 2-[3-[5-amino-6-(trifluoromethyl)pyrazin-2-yl]-4-methylphenyl]-3,3,3-trifluoropropane-1,2-diol?
The InChIKey is WUQGPRWTDRPWQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F6N3O2/c1-7-2-3-8(13(26,6-25)15(19,20)21)4-9(7)10-5-23-12(22)11(24-10)14(16,17)18/h2-5,25-26H,6H2,1H3,(H2,22,23).
What are the key properties of 2-[3-[5-amino-6-(trifluoromethyl)pyrazin-2-yl]-4-methylphenyl]-3,3,3-trifluoropropane-1,2-diol?
2-[3-[5-amino-6-(trifluoromethyl)pyrazin-2-yl]-4-methylphenyl]-3,3,3-trifluoropropane-1,2-diol has a molecular weight of 381.28 g/mol, XLogP of 2.80, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[5-amino-6-(trifluoromethyl)pyrazin-2-yl]-4-methylphenyl]-3,3,3-trifluoropropane-1,2-diol is sourced from PubChem (CID 139465780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).