4-[4-amino-3-[3-[(2,6-difluorophenyl)methoxy]phenyl]imidazo[1,5-a]pyrazin-4-ium-1-yl]-N-methylcyclohexane-1-carboxamide

C27H28F2N5O2+ — CID 87391245

IUPAC4-[4-amino-3-[3-[(2,6-difluorophenyl)methoxy]phenyl]imidazo[1,5-a]pyrazin-4-ium-1-yl]-N-methylcyclohexane-1-carboxamide
SMILESCNC(=O)C1CCC(C2=C3C=NC=C[N+]3(N)C(c3cccc(OCc4c(F)cccc4F)c3)=N2)CC1
InChIInChI=1S/C27H27F2N5O2/c1-31-27(35)18-10-8-17(9-11-18)25-24-15-32-12-13-34(24,30)26(33-25)19-4-2-5-20(14-19)36-16-21-22(28)6-3-7-23(21)29/h2-7,12-15,17-18H,8-11,16,30H2,1H3/p+1
InChIKeyRUDIFCZFNMBCTM-UHFFFAOYSA-O
MW492.55 g/mol
LogP4.31
Rot. Bonds6

About 4-[4-amino-3-[3-[(2,6-difluorophenyl)methoxy]phenyl]imidazo[1,5-a]pyrazin-4-ium-1-yl]-N-methylcyclohexane-1-carboxamide

4-[4-amino-3-[3-[(2,6-difluorophenyl)methoxy]phenyl]imidazo[1,5-a]pyrazin-4-ium-1-yl]-N-methylcyclohexane-1-carboxamide (PubChem CID 87391245) has the molecular formula C27H28F2N5O2+ and a molecular weight of 492.55 g/mol. Its IUPAC name is 4-[4-amino-3-[3-[(2,6-difluorophenyl)methoxy]phenyl]imidazo[1,5-a]pyrazin-4-ium-1-yl]-N-methylcyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-[4-amino-3-[3-[(2,6-difluorophenyl)methoxy]phenyl]imidazo[1,5-a]pyrazin-4-ium-1-yl]-N-methylcyclohexane-1-carboxamide
PubChem CID87391245
Molecular FormulaC27H28F2N5O2+
Molecular Weight492.55 g/mol
Exact Mass492.22
IUPAC Name4-[4-amino-3-[3-[(2,6-difluorophenyl)methoxy]phenyl]imidazo[1,5-a]pyrazin-4-ium-1-yl]-N-methylcyclohexane-1-carboxamide
SMILESCNC(=O)C1CCC(C2=C3C=NC=C[N+]3(N)C(c3cccc(OCc4c(F)cccc4F)c3)=N2)CC1
InChIInChI=1S/C27H27F2N5O2/c1-31-27(35)18-10-8-17(9-11-18)25-24-15-32-12-13-34(24,30)26(33-25)19-4-2-5-20(14-19)36-16-21-22(28)6-3-7-23(21)29/h2-7,12-15,17-18H,8-11,16,30H2,1H3/p+1
InChIKeyRUDIFCZFNMBCTM-UHFFFAOYSA-O
XLogP4.31
TPSA89.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.55
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

4-[4-amino-3-(3-phenylmethoxyphenyl)imidazo[1,5-a]pyrazin-4-ium-1-yl]-N-cyclopropylcyclohexane-1-carboxamide
CID 87391399
1-[4-[(benzylamino)methyl]cyclohexyl]-3-(3-phenylmethoxyphenyl)imidazo[1,5-a]pyrazin-4-ium-4-amine
CID 87391716
N'-[[4-[4-amino-3-(3-phenylmethoxyphenyl)imidazo[1,5-a]pyrazin-4-ium-1-yl]cyclohexyl]methyl]-N,N,N'-trimethylethane-1,2-diamine
CID 87391530
1-[3-[(2-methylpyrrolidin-1-yl)methyl]cyclobutyl]-3-(3-phenylmethoxyphenyl)imidazo[1,5-a]pyrazin-4-ium-4-amine
CID 87391197
4-amino-3-(3-phenylmethoxyphenyl)imidazo[1,5-a]pyrazin-4-ium-1-carboxamide
CID 87539151
1-benzyl-3-(3-phenylmethoxyphenyl)imidazo[1,5-a]pyrazin-4-ium-4-amine
CID 87390899
carbamoyl 4-[4-amino-3-(2-anilinoquinolin-7-yl)imidazo[1,5-a]pyrazin-4-ium-1-yl]cyclohexane-1-carboxylate
CID 91380446
1-(cyclobutadienyl)-3-[3-[(3,5-dimethylphenyl)methoxy]phenyl]imidazo[1,5-a]pyrazin-4-ium-4-amine
CID 87391191
1-(3-methylcyclobutyl)-3-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-4-ium-4-amine
CID 87202947
2-[[3-[4-amino-1-(cyclobutadienyl)imidazo[1,5-a]pyrazin-4-ium-3-yl]phenoxy]methyl]benzonitrile
CID 87391195
(3R)-1-[4-[(2,6-difluorophenyl)methoxy]phenyl]-N-methyl-5-oxopyrrolidine-3-carboxamide
CID 10044051
4-[[3-[4-amino-3-(2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-4-ium-1-yl]-1-hydroxycyclobutyl]methylamino]butanamide
CID 87111325

Frequently Asked Questions

What is the IUPAC name of 4-[4-amino-3-[3-[(2,6-difluorophenyl)methoxy]phenyl]imidazo[1,5-a]pyrazin-4-ium-1-yl]-N-methylcyclohexane-1-carboxamide?
The IUPAC name of 4-[4-amino-3-[3-[(2,6-difluorophenyl)methoxy]phenyl]imidazo[1,5-a]pyrazin-4-ium-1-yl]-N-methylcyclohexane-1-carboxamide (CID 87391245) is 4-[4-amino-3-[3-[(2,6-difluorophenyl)methoxy]phenyl]imidazo[1,5-a]pyrazin-4-ium-1-yl]-N-methylcyclohexane-1-carboxamide.
What is the SMILES notation for 4-[4-amino-3-[3-[(2,6-difluorophenyl)methoxy]phenyl]imidazo[1,5-a]pyrazin-4-ium-1-yl]-N-methylcyclohexane-1-carboxamide?
The canonical SMILES for 4-[4-amino-3-[3-[(2,6-difluorophenyl)methoxy]phenyl]imidazo[1,5-a]pyrazin-4-ium-1-yl]-N-methylcyclohexane-1-carboxamide is CNC(=O)C1CCC(C2=C3C=NC=C[N+]3(N)C(c3cccc(OCc4c(F)cccc4F)c3)=N2)CC1.
What is the InChIKey of 4-[4-amino-3-[3-[(2,6-difluorophenyl)methoxy]phenyl]imidazo[1,5-a]pyrazin-4-ium-1-yl]-N-methylcyclohexane-1-carboxamide?
The InChIKey is RUDIFCZFNMBCTM-UHFFFAOYSA-O. The full InChI is InChI=1S/C27H27F2N5O2/c1-31-27(35)18-10-8-17(9-11-18)25-24-15-32-12-13-34(24,30)26(33-25)19-4-2-5-20(14-19)36-16-21-22(28)6-3-7-23(21)29/h2-7,12-15,17-18H,8-11,16,30H2,1H3/p+1.
What are the key properties of 4-[4-amino-3-[3-[(2,6-difluorophenyl)methoxy]phenyl]imidazo[1,5-a]pyrazin-4-ium-1-yl]-N-methylcyclohexane-1-carboxamide?
4-[4-amino-3-[3-[(2,6-difluorophenyl)methoxy]phenyl]imidazo[1,5-a]pyrazin-4-ium-1-yl]-N-methylcyclohexane-1-carboxamide has a molecular weight of 492.55 g/mol, XLogP of 4.31, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-amino-3-[3-[(2,6-difluorophenyl)methoxy]phenyl]imidazo[1,5-a]pyrazin-4-ium-1-yl]-N-methylcyclohexane-1-carboxamide is sourced from PubChem (CID 87391245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).