N-cyclobutyl-N-[3-[(2,3,6-trifluorophenyl)methoxy]phenyl]imidazo[1,5-a]pyrazin-4-ium-4-amine

C23H20F3N4O+ — CID 123544068

IUPACN-cyclobutyl-N-[3-[(2,3,6-trifluorophenyl)methoxy]phenyl]imidazo[1,5-a]pyrazin-4-ium-4-amine
SMILESFc1ccc(F)c(COc2cccc(N(C3CCC3)[N+]34C=CN=CC3=CN=C4)c2)c1F
InChIInChI=1S/C23H20F3N4O/c24-21-7-8-22(25)23(26)20(21)14-31-19-6-2-5-17(11-19)29(16-3-1-4-16)30-10-9-27-12-18(30)13-28-15-30/h2,5-13,15-16H,1,3-4,14H2/q+1
InChIKeyQSGWXZKYEPOUBU-UHFFFAOYSA-N
MW425.43 g/mol
LogP5.21
Rot. Bonds6

About N-cyclobutyl-N-[3-[(2,3,6-trifluorophenyl)methoxy]phenyl]imidazo[1,5-a]pyrazin-4-ium-4-amine

N-cyclobutyl-N-[3-[(2,3,6-trifluorophenyl)methoxy]phenyl]imidazo[1,5-a]pyrazin-4-ium-4-amine (PubChem CID 123544068) has the molecular formula C23H20F3N4O+ and a molecular weight of 425.43 g/mol. Its IUPAC name is N-cyclobutyl-N-[3-[(2,3,6-trifluorophenyl)methoxy]phenyl]imidazo[1,5-a]pyrazin-4-ium-4-amine.

Molecular Properties

Compound NameN-cyclobutyl-N-[3-[(2,3,6-trifluorophenyl)methoxy]phenyl]imidazo[1,5-a]pyrazin-4-ium-4-amine
PubChem CID123544068
Molecular FormulaC23H20F3N4O+
Molecular Weight425.43 g/mol
Exact Mass425.16
IUPAC NameN-cyclobutyl-N-[3-[(2,3,6-trifluorophenyl)methoxy]phenyl]imidazo[1,5-a]pyrazin-4-ium-4-amine
SMILESFc1ccc(F)c(COc2cccc(N(C3CCC3)[N+]34C=CN=CC3=CN=C4)c2)c1F
InChIInChI=1S/C23H20F3N4O/c24-21-7-8-22(25)23(26)20(21)14-31-19-6-2-5-17(11-19)29(16-3-1-4-16)30-10-9-27-12-18(30)13-28-15-30/h2,5-13,15-16H,1,3-4,14H2/q+1
InChIKeyQSGWXZKYEPOUBU-UHFFFAOYSA-N
XLogP5.21
TPSA37.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.43
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-cyclobutyl-N-[3-[(2,3,6-trifluorophenyl)methoxy]phenyl]imidazo[1,5-a]pyrazin-4-ium-4-amine?
The IUPAC name of N-cyclobutyl-N-[3-[(2,3,6-trifluorophenyl)methoxy]phenyl]imidazo[1,5-a]pyrazin-4-ium-4-amine (CID 123544068) is N-cyclobutyl-N-[3-[(2,3,6-trifluorophenyl)methoxy]phenyl]imidazo[1,5-a]pyrazin-4-ium-4-amine.
What is the SMILES notation for N-cyclobutyl-N-[3-[(2,3,6-trifluorophenyl)methoxy]phenyl]imidazo[1,5-a]pyrazin-4-ium-4-amine?
The canonical SMILES for N-cyclobutyl-N-[3-[(2,3,6-trifluorophenyl)methoxy]phenyl]imidazo[1,5-a]pyrazin-4-ium-4-amine is Fc1ccc(F)c(COc2cccc(N(C3CCC3)[N+]34C=CN=CC3=CN=C4)c2)c1F.
What is the InChIKey of N-cyclobutyl-N-[3-[(2,3,6-trifluorophenyl)methoxy]phenyl]imidazo[1,5-a]pyrazin-4-ium-4-amine?
The InChIKey is QSGWXZKYEPOUBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F3N4O/c24-21-7-8-22(25)23(26)20(21)14-31-19-6-2-5-17(11-19)29(16-3-1-4-16)30-10-9-27-12-18(30)13-28-15-30/h2,5-13,15-16H,1,3-4,14H2/q+1.
What are the key properties of N-cyclobutyl-N-[3-[(2,3,6-trifluorophenyl)methoxy]phenyl]imidazo[1,5-a]pyrazin-4-ium-4-amine?
N-cyclobutyl-N-[3-[(2,3,6-trifluorophenyl)methoxy]phenyl]imidazo[1,5-a]pyrazin-4-ium-4-amine has a molecular weight of 425.43 g/mol, XLogP of 5.21, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclobutyl-N-[3-[(2,3,6-trifluorophenyl)methoxy]phenyl]imidazo[1,5-a]pyrazin-4-ium-4-amine is sourced from PubChem (CID 123544068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).