methyl 4-[3-[3-(trifluoromethyl)anilino]imidazo[1,2-a]pyrazin-2-yl]benzoate

C21H15F3N4O2 — CID 53207827

IUPACmethyl 4-[3-[3-(trifluoromethyl)anilino]imidazo[1,2-a]pyrazin-2-yl]benzoate
SMILESCOC(=O)c1ccc(-c2nc3cnccn3c2Nc2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C21H15F3N4O2/c1-30-20(29)14-7-5-13(6-8-14)18-19(28-10-9-25-12-17(28)27-18)26-16-4-2-3-15(11-16)21(22,23)24/h2-12,26H,1H3
InChIKeyRGEPWQJSFMNMLI-UHFFFAOYSA-N
MW412.37 g/mol
LogP4.95
Rot. Bonds4

About methyl 4-[3-[3-(trifluoromethyl)anilino]imidazo[1,2-a]pyrazin-2-yl]benzoate

methyl 4-[3-[3-(trifluoromethyl)anilino]imidazo[1,2-a]pyrazin-2-yl]benzoate (PubChem CID 53207827) has the molecular formula C21H15F3N4O2 and a molecular weight of 412.37 g/mol. Its IUPAC name is methyl 4-[3-[3-(trifluoromethyl)anilino]imidazo[1,2-a]pyrazin-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[3-[3-(trifluoromethyl)anilino]imidazo[1,2-a]pyrazin-2-yl]benzoate
PubChem CID53207827
Molecular FormulaC21H15F3N4O2
Molecular Weight412.37 g/mol
Exact Mass412.11
IUPAC Namemethyl 4-[3-[3-(trifluoromethyl)anilino]imidazo[1,2-a]pyrazin-2-yl]benzoate
SMILESCOC(=O)c1ccc(-c2nc3cnccn3c2Nc2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C21H15F3N4O2/c1-30-20(29)14-7-5-13(6-8-14)18-19(28-10-9-25-12-17(28)27-18)26-16-4-2-3-15(11-16)21(22,23)24/h2-12,26H,1H3
InChIKeyRGEPWQJSFMNMLI-UHFFFAOYSA-N
XLogP4.95
TPSA68.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.37
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-[3-(trifluoromethyl)anilino]imidazo[1,2-a]pyrazin-2-yl]benzoate?
The IUPAC name of methyl 4-[3-[3-(trifluoromethyl)anilino]imidazo[1,2-a]pyrazin-2-yl]benzoate (CID 53207827) is methyl 4-[3-[3-(trifluoromethyl)anilino]imidazo[1,2-a]pyrazin-2-yl]benzoate.
What is the SMILES notation for methyl 4-[3-[3-(trifluoromethyl)anilino]imidazo[1,2-a]pyrazin-2-yl]benzoate?
The canonical SMILES for methyl 4-[3-[3-(trifluoromethyl)anilino]imidazo[1,2-a]pyrazin-2-yl]benzoate is COC(=O)c1ccc(-c2nc3cnccn3c2Nc2cccc(C(F)(F)F)c2)cc1.
What is the InChIKey of methyl 4-[3-[3-(trifluoromethyl)anilino]imidazo[1,2-a]pyrazin-2-yl]benzoate?
The InChIKey is RGEPWQJSFMNMLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F3N4O2/c1-30-20(29)14-7-5-13(6-8-14)18-19(28-10-9-25-12-17(28)27-18)26-16-4-2-3-15(11-16)21(22,23)24/h2-12,26H,1H3.
What are the key properties of methyl 4-[3-[3-(trifluoromethyl)anilino]imidazo[1,2-a]pyrazin-2-yl]benzoate?
methyl 4-[3-[3-(trifluoromethyl)anilino]imidazo[1,2-a]pyrazin-2-yl]benzoate has a molecular weight of 412.37 g/mol, XLogP of 4.95, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-[3-(trifluoromethyl)anilino]imidazo[1,2-a]pyrazin-2-yl]benzoate is sourced from PubChem (CID 53207827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).