methyl 4-[8-amino-1-[3-[(2,6-difluorophenyl)methoxy]phenyl]imidazo[1,5-a]pyrazin-3-yl]cyclohexane-1-carboxylate

C27H26F2N4O3 — CID 11431851

IUPACmethyl 4-[8-amino-1-[3-[(2,6-difluorophenyl)methoxy]phenyl]imidazo[1,5-a]pyrazin-3-yl]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(c2nc(-c3cccc(OCc4c(F)cccc4F)c3)c3c(N)nccn23)CC1
InChIInChI=1S/C27H26F2N4O3/c1-35-27(34)17-10-8-16(9-11-17)26-32-23(24-25(30)31-12-13-33(24)26)18-4-2-5-19(14-18)36-15-20-21(28)6-3-7-22(20)29/h2-7,12-14,16-17H,8-11,15H2,1H3,(H2,30,31)
InChIKeyRPTGADMUKPZEPZ-UHFFFAOYSA-N
MW492.53 g/mol
LogP5.28
Rot. Bonds6

About methyl 4-[8-amino-1-[3-[(2,6-difluorophenyl)methoxy]phenyl]imidazo[1,5-a]pyrazin-3-yl]cyclohexane-1-carboxylate

methyl 4-[8-amino-1-[3-[(2,6-difluorophenyl)methoxy]phenyl]imidazo[1,5-a]pyrazin-3-yl]cyclohexane-1-carboxylate (PubChem CID 11431851) has the molecular formula C27H26F2N4O3 and a molecular weight of 492.53 g/mol. Its IUPAC name is methyl 4-[8-amino-1-[3-[(2,6-difluorophenyl)methoxy]phenyl]imidazo[1,5-a]pyrazin-3-yl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[8-amino-1-[3-[(2,6-difluorophenyl)methoxy]phenyl]imidazo[1,5-a]pyrazin-3-yl]cyclohexane-1-carboxylate
PubChem CID11431851
Molecular FormulaC27H26F2N4O3
Molecular Weight492.53 g/mol
Exact Mass492.20
IUPAC Namemethyl 4-[8-amino-1-[3-[(2,6-difluorophenyl)methoxy]phenyl]imidazo[1,5-a]pyrazin-3-yl]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(c2nc(-c3cccc(OCc4c(F)cccc4F)c3)c3c(N)nccn23)CC1
InChIInChI=1S/C27H26F2N4O3/c1-35-27(34)17-10-8-16(9-11-17)26-32-23(24-25(30)31-12-13-33(24)26)18-4-2-5-19(14-18)36-15-20-21(28)6-3-7-22(20)29/h2-7,12-14,16-17H,8-11,15H2,1H3,(H2,30,31)
InChIKeyRPTGADMUKPZEPZ-UHFFFAOYSA-N
XLogP5.28
TPSA91.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.53
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[8-amino-1-[3-[(2,6-difluorophenyl)methoxy]phenyl]imidazo[1,5-a]pyrazin-3-yl]cyclohexane-1-carboxylate?
The IUPAC name of methyl 4-[8-amino-1-[3-[(2,6-difluorophenyl)methoxy]phenyl]imidazo[1,5-a]pyrazin-3-yl]cyclohexane-1-carboxylate (CID 11431851) is methyl 4-[8-amino-1-[3-[(2,6-difluorophenyl)methoxy]phenyl]imidazo[1,5-a]pyrazin-3-yl]cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 4-[8-amino-1-[3-[(2,6-difluorophenyl)methoxy]phenyl]imidazo[1,5-a]pyrazin-3-yl]cyclohexane-1-carboxylate?
The canonical SMILES for methyl 4-[8-amino-1-[3-[(2,6-difluorophenyl)methoxy]phenyl]imidazo[1,5-a]pyrazin-3-yl]cyclohexane-1-carboxylate is COC(=O)C1CCC(c2nc(-c3cccc(OCc4c(F)cccc4F)c3)c3c(N)nccn23)CC1.
What is the InChIKey of methyl 4-[8-amino-1-[3-[(2,6-difluorophenyl)methoxy]phenyl]imidazo[1,5-a]pyrazin-3-yl]cyclohexane-1-carboxylate?
The InChIKey is RPTGADMUKPZEPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F2N4O3/c1-35-27(34)17-10-8-16(9-11-17)26-32-23(24-25(30)31-12-13-33(24)26)18-4-2-5-19(14-18)36-15-20-21(28)6-3-7-22(20)29/h2-7,12-14,16-17H,8-11,15H2,1H3,(H2,30,31).
What are the key properties of methyl 4-[8-amino-1-[3-[(2,6-difluorophenyl)methoxy]phenyl]imidazo[1,5-a]pyrazin-3-yl]cyclohexane-1-carboxylate?
methyl 4-[8-amino-1-[3-[(2,6-difluorophenyl)methoxy]phenyl]imidazo[1,5-a]pyrazin-3-yl]cyclohexane-1-carboxylate has a molecular weight of 492.53 g/mol, XLogP of 5.28, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[8-amino-1-[3-[(2,6-difluorophenyl)methoxy]phenyl]imidazo[1,5-a]pyrazin-3-yl]cyclohexane-1-carboxylate is sourced from PubChem (CID 11431851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).