methyl 4-[5-amino-6-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]benzoate

C19H14F3N3O2 — CID 140885318

IUPACmethyl 4-[5-amino-6-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]benzoate
SMILESCOC(=O)c1ccc(-c2cnc(N)c(-c3ccc(C(F)(F)F)cc3)n2)cc1
InChIInChI=1S/C19H14F3N3O2/c1-27-18(26)13-4-2-11(3-5-13)15-10-24-17(23)16(25-15)12-6-8-14(9-7-12)19(20,21)22/h2-10H,1H3,(H2,23,24)
InChIKeyDUQFVDXSCJAXIF-UHFFFAOYSA-N
MW373.33 g/mol
LogP4.20
Rot. Bonds3

About methyl 4-[5-amino-6-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]benzoate

methyl 4-[5-amino-6-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]benzoate (PubChem CID 140885318) has the molecular formula C19H14F3N3O2 and a molecular weight of 373.33 g/mol. Its IUPAC name is methyl 4-[5-amino-6-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[5-amino-6-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]benzoate
PubChem CID140885318
Molecular FormulaC19H14F3N3O2
Molecular Weight373.33 g/mol
Exact Mass373.10
IUPAC Namemethyl 4-[5-amino-6-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]benzoate
SMILESCOC(=O)c1ccc(-c2cnc(N)c(-c3ccc(C(F)(F)F)cc3)n2)cc1
InChIInChI=1S/C19H14F3N3O2/c1-27-18(26)13-4-2-11(3-5-13)15-10-24-17(23)16(25-15)12-6-8-14(9-7-12)19(20,21)22/h2-10H,1H3,(H2,23,24)
InChIKeyDUQFVDXSCJAXIF-UHFFFAOYSA-N
XLogP4.20
TPSA78.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.33
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[5-amino-6-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]benzoate?
The IUPAC name of methyl 4-[5-amino-6-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]benzoate (CID 140885318) is methyl 4-[5-amino-6-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]benzoate.
What is the SMILES notation for methyl 4-[5-amino-6-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]benzoate?
The canonical SMILES for methyl 4-[5-amino-6-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]benzoate is COC(=O)c1ccc(-c2cnc(N)c(-c3ccc(C(F)(F)F)cc3)n2)cc1.
What is the InChIKey of methyl 4-[5-amino-6-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]benzoate?
The InChIKey is DUQFVDXSCJAXIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F3N3O2/c1-27-18(26)13-4-2-11(3-5-13)15-10-24-17(23)16(25-15)12-6-8-14(9-7-12)19(20,21)22/h2-10H,1H3,(H2,23,24).
What are the key properties of methyl 4-[5-amino-6-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]benzoate?
methyl 4-[5-amino-6-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]benzoate has a molecular weight of 373.33 g/mol, XLogP of 4.20, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[5-amino-6-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]benzoate is sourced from PubChem (CID 140885318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).