methyl 8-amino-3-[2-methyl-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]imidazo[1,2-a]pyrazine-6-carboxylate

C18H17F3N4O3 — CID 138562279

IUPACmethyl 8-amino-3-[2-methyl-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]imidazo[1,2-a]pyrazine-6-carboxylate
SMILESCOC(=O)c1cn2c(-c3cc(C(C)(O)C(F)(F)F)ccc3C)cnc2c(N)n1
InChIInChI=1S/C18H17F3N4O3/c1-9-4-5-10(17(2,27)18(19,20)21)6-11(9)13-7-23-15-14(22)24-12(8-25(13)15)16(26)28-3/h4-8,27H,1-3H3,(H2,22,24)
InChIKeyCEMKXOKGWNSJLM-UHFFFAOYSA-N
MW394.35 g/mol
LogP2.84
Rot. Bonds3

About methyl 8-amino-3-[2-methyl-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]imidazo[1,2-a]pyrazine-6-carboxylate

methyl 8-amino-3-[2-methyl-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]imidazo[1,2-a]pyrazine-6-carboxylate (PubChem CID 138562279) has the molecular formula C18H17F3N4O3 and a molecular weight of 394.35 g/mol. Its IUPAC name is methyl 8-amino-3-[2-methyl-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]imidazo[1,2-a]pyrazine-6-carboxylate.

Molecular Properties

Compound Namemethyl 8-amino-3-[2-methyl-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]imidazo[1,2-a]pyrazine-6-carboxylate
PubChem CID138562279
Molecular FormulaC18H17F3N4O3
Molecular Weight394.35 g/mol
Exact Mass394.13
IUPAC Namemethyl 8-amino-3-[2-methyl-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]imidazo[1,2-a]pyrazine-6-carboxylate
SMILESCOC(=O)c1cn2c(-c3cc(C(C)(O)C(F)(F)F)ccc3C)cnc2c(N)n1
InChIInChI=1S/C18H17F3N4O3/c1-9-4-5-10(17(2,27)18(19,20)21)6-11(9)13-7-23-15-14(22)24-12(8-25(13)15)16(26)28-3/h4-8,27H,1-3H3,(H2,22,24)
InChIKeyCEMKXOKGWNSJLM-UHFFFAOYSA-N
XLogP2.84
TPSA102.74 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.35
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 8-amino-3-[2-methyl-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]imidazo[1,2-a]pyrazine-6-carboxylate?
The IUPAC name of methyl 8-amino-3-[2-methyl-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]imidazo[1,2-a]pyrazine-6-carboxylate (CID 138562279) is methyl 8-amino-3-[2-methyl-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]imidazo[1,2-a]pyrazine-6-carboxylate.
What is the SMILES notation for methyl 8-amino-3-[2-methyl-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]imidazo[1,2-a]pyrazine-6-carboxylate?
The canonical SMILES for methyl 8-amino-3-[2-methyl-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]imidazo[1,2-a]pyrazine-6-carboxylate is COC(=O)c1cn2c(-c3cc(C(C)(O)C(F)(F)F)ccc3C)cnc2c(N)n1.
What is the InChIKey of methyl 8-amino-3-[2-methyl-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]imidazo[1,2-a]pyrazine-6-carboxylate?
The InChIKey is CEMKXOKGWNSJLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3N4O3/c1-9-4-5-10(17(2,27)18(19,20)21)6-11(9)13-7-23-15-14(22)24-12(8-25(13)15)16(26)28-3/h4-8,27H,1-3H3,(H2,22,24).
What are the key properties of methyl 8-amino-3-[2-methyl-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]imidazo[1,2-a]pyrazine-6-carboxylate?
methyl 8-amino-3-[2-methyl-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]imidazo[1,2-a]pyrazine-6-carboxylate has a molecular weight of 394.35 g/mol, XLogP of 2.84, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8-amino-3-[2-methyl-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]imidazo[1,2-a]pyrazine-6-carboxylate is sourced from PubChem (CID 138562279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).