methyl 8-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-6-chloroimidazo[1,2-a]pyrazine-2-carboxylate

C17H15ClF3N5O2 — CID 155686557

IUPACmethyl 8-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-6-chloroimidazo[1,2-a]pyrazine-2-carboxylate
SMILESCOC(=O)c1cn2cc(Cl)nc(N[C@H](C)c3cc(N)cc(C(F)(F)F)c3)c2n1
InChIInChI=1S/C17H15ClF3N5O2/c1-8(9-3-10(17(19,20)21)5-11(22)4-9)23-14-15-24-12(16(27)28-2)6-26(15)7-13(18)25-14/h3-8H,22H2,1-2H3,(H,23,25)/t8-/m1/s1
InChIKeyMIUKWCUBOAYMAT-MRVPVSSYSA-N
MW413.79 g/mol
LogP3.94
Rot. Bonds4

About methyl 8-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-6-chloroimidazo[1,2-a]pyrazine-2-carboxylate

methyl 8-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-6-chloroimidazo[1,2-a]pyrazine-2-carboxylate (PubChem CID 155686557) has the molecular formula C17H15ClF3N5O2 and a molecular weight of 413.79 g/mol. Its IUPAC name is methyl 8-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-6-chloroimidazo[1,2-a]pyrazine-2-carboxylate.

Molecular Properties

Compound Namemethyl 8-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-6-chloroimidazo[1,2-a]pyrazine-2-carboxylate
PubChem CID155686557
Molecular FormulaC17H15ClF3N5O2
Molecular Weight413.79 g/mol
Exact Mass413.09
IUPAC Namemethyl 8-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-6-chloroimidazo[1,2-a]pyrazine-2-carboxylate
SMILESCOC(=O)c1cn2cc(Cl)nc(N[C@H](C)c3cc(N)cc(C(F)(F)F)c3)c2n1
InChIInChI=1S/C17H15ClF3N5O2/c1-8(9-3-10(17(19,20)21)5-11(22)4-9)23-14-15-24-12(16(27)28-2)6-26(15)7-13(18)25-14/h3-8H,22H2,1-2H3,(H,23,25)/t8-/m1/s1
InChIKeyMIUKWCUBOAYMAT-MRVPVSSYSA-N
XLogP3.94
TPSA94.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.79
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze methyl 8-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-6-chloroimidazo[1,2-a]pyrazine-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 8-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-6-chloroimidazo[1,2-a]pyrazine-2-carboxylate?
The IUPAC name of methyl 8-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-6-chloroimidazo[1,2-a]pyrazine-2-carboxylate (CID 155686557) is methyl 8-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-6-chloroimidazo[1,2-a]pyrazine-2-carboxylate.
What is the SMILES notation for methyl 8-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-6-chloroimidazo[1,2-a]pyrazine-2-carboxylate?
The canonical SMILES for methyl 8-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-6-chloroimidazo[1,2-a]pyrazine-2-carboxylate is COC(=O)c1cn2cc(Cl)nc(N[C@H](C)c3cc(N)cc(C(F)(F)F)c3)c2n1.
What is the InChIKey of methyl 8-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-6-chloroimidazo[1,2-a]pyrazine-2-carboxylate?
The InChIKey is MIUKWCUBOAYMAT-MRVPVSSYSA-N. The full InChI is InChI=1S/C17H15ClF3N5O2/c1-8(9-3-10(17(19,20)21)5-11(22)4-9)23-14-15-24-12(16(27)28-2)6-26(15)7-13(18)25-14/h3-8H,22H2,1-2H3,(H,23,25)/t8-/m1/s1.
What are the key properties of methyl 8-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-6-chloroimidazo[1,2-a]pyrazine-2-carboxylate?
methyl 8-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-6-chloroimidazo[1,2-a]pyrazine-2-carboxylate has a molecular weight of 413.79 g/mol, XLogP of 3.94, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-6-chloroimidazo[1,2-a]pyrazine-2-carboxylate is sourced from PubChem (CID 155686557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).