N-(1-adamantyl)-1-(2-fluoro-4-methylphenyl)-2H-imidazo[1,5-a]pyridin-4-ium-3-carboxamide

C25H27FN3O+ — CID 58023219

IUPACN-(1-adamantyl)-1-(2-fluoro-4-methylphenyl)-2H-imidazo[1,5-a]pyridin-4-ium-3-carboxamide
SMILESCc1ccc(-c2[nH]c(C(=O)NC34CC5CC(CC(C5)C3)C4)[n+]3ccccc23)c(F)c1
InChIInChI=1S/C25H26FN3O/c1-15-5-6-19(20(26)8-15)22-21-4-2-3-7-29(21)23(27-22)24(30)28-25-12-16-9-17(13-25)11-18(10-16)14-25/h2-8,16-18H,9-14H2,1H3,(H,28,30)/p+1
InChIKeyJUUORTUCKUYQNP-UHFFFAOYSA-O
MW404.51 g/mol
LogP4.57
Rot. Bonds3

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

N-(1-adamantyl)-1-(2-fluoro-4-methylphenyl)-2H-imidazo[1,5-a]pyridin-4-ium-3-carboxamide (PubChem CID 58023219) has the molecular formula C25H27FN3O+ and a molecular weight of 404.51 g/mol. Its IUPAC name is N-(1-adamantyl)-1-(2-fluoro-4-methylphenyl)-2H-imidazo[1,5-a]pyridin-4-ium-3-carboxamide.

Molecular Properties

Compound NameN-(1-adamantyl)-1-(2-fluoro-4-methylphenyl)-2H-imidazo[1,5-a]pyridin-4-ium-3-carboxamide
PubChem CID58023219
Molecular FormulaC25H27FN3O+
Molecular Weight404.51 g/mol
Exact Mass404.21
IUPAC NameN-(1-adamantyl)-1-(2-fluoro-4-methylphenyl)-2H-imidazo[1,5-a]pyridin-4-ium-3-carboxamide
SMILESCc1ccc(-c2[nH]c(C(=O)NC34CC5CC(CC(C5)C3)C4)[n+]3ccccc23)c(F)c1
InChIInChI=1S/C25H26FN3O/c1-15-5-6-19(20(26)8-15)22-21-4-2-3-7-29(21)23(27-22)24(30)28-25-12-16-9-17(13-25)11-18(10-16)14-25/h2-8,16-18H,9-14H2,1H3,(H,28,30)/p+1
InChIKeyJUUORTUCKUYQNP-UHFFFAOYSA-O
XLogP4.57
TPSA48.99 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.51
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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)-1-(2-fluoro-4-methylphenyl)-2H-imidazo[1,5-a]pyridin-4-ium-3-carboxamide?
The IUPAC name of N-(1-adamantyl)-1-(2-fluoro-4-methylphenyl)-2H-imidazo[1,5-a]pyridin-4-ium-3-carboxamide (CID 58023219) is N-(1-adamantyl)-1-(2-fluoro-4-methylphenyl)-2H-imidazo[1,5-a]pyridin-4-ium-3-carboxamide.
What is the SMILES notation for N-(1-adamantyl)-1-(2-fluoro-4-methylphenyl)-2H-imidazo[1,5-a]pyridin-4-ium-3-carboxamide?
The canonical SMILES for N-(1-adamantyl)-1-(2-fluoro-4-methylphenyl)-2H-imidazo[1,5-a]pyridin-4-ium-3-carboxamide is Cc1ccc(-c2[nH]c(C(=O)NC34CC5CC(CC(C5)C3)C4)[n+]3ccccc23)c(F)c1.
What is the InChIKey of N-(1-adamantyl)-1-(2-fluoro-4-methylphenyl)-2H-imidazo[1,5-a]pyridin-4-ium-3-carboxamide?
The InChIKey is JUUORTUCKUYQNP-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H26FN3O/c1-15-5-6-19(20(26)8-15)22-21-4-2-3-7-29(21)23(27-22)24(30)28-25-12-16-9-17(13-25)11-18(10-16)14-25/h2-8,16-18H,9-14H2,1H3,(H,28,30)/p+1.
What are the key properties of N-(1-adamantyl)-1-(2-fluoro-4-methylphenyl)-2H-imidazo[1,5-a]pyridin-4-ium-3-carboxamide?
N-(1-adamantyl)-1-(2-fluoro-4-methylphenyl)-2H-imidazo[1,5-a]pyridin-4-ium-3-carboxamide has a molecular weight of 404.51 g/mol, XLogP of 4.57, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantyl)-1-(2-fluoro-4-methylphenyl)-2H-imidazo[1,5-a]pyridin-4-ium-3-carboxamide is sourced from PubChem (CID 58023219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).