N-(1-adamantyl)-3-(4-cyanophenyl)-2H-imidazo[1,5-a]pyridin-4-ium-1-carboxamide;2,2,2-trifluoroacetate

C27H25F3N4O3 — CID 69007023

IUPACN-(1-adamantyl)-3-(4-cyanophenyl)-2H-imidazo[1,5-a]pyridin-4-ium-1-carboxamide;2,2,2-trifluoroacetate
SMILESN#Cc1ccc(-c2[nH]c(C(=O)NC34CC5CC(CC(C5)C3)C4)c3cccc[n+]23)cc1.O=C([O-])C(F)(F)F
InChIInChI=1S/C25H24N4O.C2HF3O2/c26-15-16-4-6-20(7-5-16)23-27-22(21-3-1-2-8-29(21)23)24(30)28-25-12-17-9-18(13-25)11-19(10-17)14-25;3-2(4,5)1(6)7/h1-8,17-19H,9-14H2,(H,28,30);(H,6,7)
InChIKeyZFZLFMJQMPXAJJ-UHFFFAOYSA-N
MW510.52 g/mol
LogP3.29
Rot. Bonds3

About N-(1-adamantyl)-3-(4-cyanophenyl)-2H-imidazo[1,5-a]pyridin-4-ium-1-carboxamide;2,2,2-trifluoroacetate

N-(1-adamantyl)-3-(4-cyanophenyl)-2H-imidazo[1,5-a]pyridin-4-ium-1-carboxamide;2,2,2-trifluoroacetate (PubChem CID 69007023) has the molecular formula C27H25F3N4O3 and a molecular weight of 510.52 g/mol. Its IUPAC name is N-(1-adamantyl)-3-(4-cyanophenyl)-2H-imidazo[1,5-a]pyridin-4-ium-1-carboxamide;2,2,2-trifluoroacetate.

Molecular Properties

Compound NameN-(1-adamantyl)-3-(4-cyanophenyl)-2H-imidazo[1,5-a]pyridin-4-ium-1-carboxamide;2,2,2-trifluoroacetate
PubChem CID69007023
Molecular FormulaC27H25F3N4O3
Molecular Weight510.52 g/mol
Exact Mass510.19
IUPAC NameN-(1-adamantyl)-3-(4-cyanophenyl)-2H-imidazo[1,5-a]pyridin-4-ium-1-carboxamide;2,2,2-trifluoroacetate
SMILESN#Cc1ccc(-c2[nH]c(C(=O)NC34CC5CC(CC(C5)C3)C4)c3cccc[n+]23)cc1.O=C([O-])C(F)(F)F
InChIInChI=1S/C25H24N4O.C2HF3O2/c26-15-16-4-6-20(7-5-16)23-27-22(21-3-1-2-8-29(21)23)24(30)28-25-12-17-9-18(13-25)11-19(10-17)14-25;3-2(4,5)1(6)7/h1-8,17-19H,9-14H2,(H,28,30);(H,6,7)
InChIKeyZFZLFMJQMPXAJJ-UHFFFAOYSA-N
XLogP3.29
TPSA112.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.52
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(1-adamantyl)-3-(4-cyanophenyl)-2H-imidazo[1,5-a]pyridin-4-ium-1-carboxamide;2,2,2-trifluoroacetate?
The IUPAC name of N-(1-adamantyl)-3-(4-cyanophenyl)-2H-imidazo[1,5-a]pyridin-4-ium-1-carboxamide;2,2,2-trifluoroacetate (CID 69007023) is N-(1-adamantyl)-3-(4-cyanophenyl)-2H-imidazo[1,5-a]pyridin-4-ium-1-carboxamide;2,2,2-trifluoroacetate.
What is the SMILES notation for N-(1-adamantyl)-3-(4-cyanophenyl)-2H-imidazo[1,5-a]pyridin-4-ium-1-carboxamide;2,2,2-trifluoroacetate?
The canonical SMILES for N-(1-adamantyl)-3-(4-cyanophenyl)-2H-imidazo[1,5-a]pyridin-4-ium-1-carboxamide;2,2,2-trifluoroacetate is N#Cc1ccc(-c2[nH]c(C(=O)NC34CC5CC(CC(C5)C3)C4)c3cccc[n+]23)cc1.O=C([O-])C(F)(F)F.
What is the InChIKey of N-(1-adamantyl)-3-(4-cyanophenyl)-2H-imidazo[1,5-a]pyridin-4-ium-1-carboxamide;2,2,2-trifluoroacetate?
The InChIKey is ZFZLFMJQMPXAJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O.C2HF3O2/c26-15-16-4-6-20(7-5-16)23-27-22(21-3-1-2-8-29(21)23)24(30)28-25-12-17-9-18(13-25)11-19(10-17)14-25;3-2(4,5)1(6)7/h1-8,17-19H,9-14H2,(H,28,30);(H,6,7).
What are the key properties of N-(1-adamantyl)-3-(4-cyanophenyl)-2H-imidazo[1,5-a]pyridin-4-ium-1-carboxamide;2,2,2-trifluoroacetate?
N-(1-adamantyl)-3-(4-cyanophenyl)-2H-imidazo[1,5-a]pyridin-4-ium-1-carboxamide;2,2,2-trifluoroacetate has a molecular weight of 510.52 g/mol, XLogP of 3.29, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantyl)-3-(4-cyanophenyl)-2H-imidazo[1,5-a]pyridin-4-ium-1-carboxamide;2,2,2-trifluoroacetate is sourced from PubChem (CID 69007023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).