N-[1-(1,2,3,3a-tetrahydrocyclohepta[b]pyrrol-8-yl)-2,2,2-trifluoroethyl]-1-(3-chlorophenyl)-2H-imidazo[1,5-a]pyridin-4-ium-3-carboxamide

C25H21ClF3N4O+ — CID 163807955

IUPACN-[1-(1,2,3,3a-tetrahydrocyclohepta[b]pyrrol-8-yl)-2,2,2-trifluoroethyl]-1-(3-chlorophenyl)-2H-imidazo[1,5-a]pyridin-4-ium-3-carboxamide
SMILESO=C(NC(C1=C2NCCC2C=CC=C1)C(F)(F)F)c1[nH]c(-c2cccc(Cl)c2)c2cccc[n+]12
InChIInChI=1S/C25H20ClF3N4O/c26-17-8-5-7-16(14-17)21-19-10-3-4-13-33(19)23(31-21)24(34)32-22(25(27,28)29)18-9-2-1-6-15-11-12-30-20(15)18/h1-10,13-15,22,30H,11-12H2,(H,32,34)/p+1
InChIKeyNKRNLYFBXGLUHK-UHFFFAOYSA-O
MW485.92 g/mol
LogP4.72
Rot. Bonds4

About N-[1-(1,2,3,3a-tetrahydrocyclohepta[b]pyrrol-8-yl)-2,2,2-trifluoroethyl]-1-(3-chlorophenyl)-2H-imidazo[1,5-a]pyridin-4-ium-3-carboxamide

N-[1-(1,2,3,3a-tetrahydrocyclohepta[b]pyrrol-8-yl)-2,2,2-trifluoroethyl]-1-(3-chlorophenyl)-2H-imidazo[1,5-a]pyridin-4-ium-3-carboxamide (PubChem CID 163807955) has the molecular formula C25H21ClF3N4O+ and a molecular weight of 485.92 g/mol. Its IUPAC name is N-[1-(1,2,3,3a-tetrahydrocyclohepta[b]pyrrol-8-yl)-2,2,2-trifluoroethyl]-1-(3-chlorophenyl)-2H-imidazo[1,5-a]pyridin-4-ium-3-carboxamide.

Molecular Properties

Compound NameN-[1-(1,2,3,3a-tetrahydrocyclohepta[b]pyrrol-8-yl)-2,2,2-trifluoroethyl]-1-(3-chlorophenyl)-2H-imidazo[1,5-a]pyridin-4-ium-3-carboxamide
PubChem CID163807955
Molecular FormulaC25H21ClF3N4O+
Molecular Weight485.92 g/mol
Exact Mass485.14
IUPAC NameN-[1-(1,2,3,3a-tetrahydrocyclohepta[b]pyrrol-8-yl)-2,2,2-trifluoroethyl]-1-(3-chlorophenyl)-2H-imidazo[1,5-a]pyridin-4-ium-3-carboxamide
SMILESO=C(NC(C1=C2NCCC2C=CC=C1)C(F)(F)F)c1[nH]c(-c2cccc(Cl)c2)c2cccc[n+]12
InChIInChI=1S/C25H20ClF3N4O/c26-17-8-5-7-16(14-17)21-19-10-3-4-13-33(19)23(31-21)24(34)32-22(25(27,28)29)18-9-2-1-6-15-11-12-30-20(15)18/h1-10,13-15,22,30H,11-12H2,(H,32,34)/p+1
InChIKeyNKRNLYFBXGLUHK-UHFFFAOYSA-O
XLogP4.72
TPSA61.02 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.92
LogP ≤ 54.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(3-chlorophenyl)-N-(3,3-dimethylbutan-2-yl)-2H-imidazo[1,5-a]pyridin-4-ium-3-carboxamide
CID 58024028
1-(3-chlorophenyl)-N-(2,3-dihydro-1H-inden-2-yl)-2H-imidazo[1,5-a]pyridin-4-ium-3-carboxamide
CID 58023569
1-[1-(3-chlorophenyl)-2H-imidazo[1,5-a]pyridin-4-ium-3-yl]-2-[[(2R)-3,3-dimethylbutan-2-yl]amino]ethanone
CID 58023873
[1-(3-chlorophenyl)-2H-imidazo[1,5-a]pyridin-4-ium-3-yl]-(2,6-dimethylmorpholin-4-yl)methanone
CID 58023825
3-(3-chlorophenyl)-N-(2,2,2-trifluoro-1-pyridin-1-ium-2-ylethyl)-2H-imidazo[1,5-a]pyridin-4-ium-1-carboxamide
CID 58023303
1-(4-fluorophenyl)-N-[(1R)-2-hydroxy-1-phenylethyl]-2H-imidazo[1,5-a]pyridin-4-ium-3-carboxamide
CID 58023233
1-chloro-N-[(1S)-2-hydroxy-1-phenylethyl]-2H-imidazo[1,5-a]pyridin-4-ium-3-carboxamide
CID 58024052
3-(2-chlorophenyl)-N-(2,2,2-trifluoro-1-pyridin-2-ylethyl)-2H-imidazo[1,5-a]pyridin-4-ium-1-carboxamide
CID 58023266
3-(3-chlorophenyl)-N-(2,2,2-trifluoro-1-pyridin-2-ylethyl)-2,3-dihydroimidazo[1,5-a]pyridine-1-carboxamide
CID 91568927
3-(4-fluoropiperidine-1-carbonyl)-N-(2,2,2-trifluoro-1-pyridin-1-ium-2-ylethyl)-2H-imidazo[1,5-a]pyridin-4-ium-1-carboxamide
CID 58023789
3-(2,4-dichlorophenyl)-N-(2,2,2-trifluoro-1-pyridin-1-ium-2-ylethyl)-2H-imidazo[1,5-a]pyridin-4-ium-1-carboxamide;bis(2,2,2-trifluoroacetate)
CID 87652313
3-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptane-5-carbonyl]-N-(2,2,2-trifluoro-1-pyridin-2-ylethyl)-2H-imidazo[1,5-a]pyridin-4-ium-1-carboxamide
CID 58024069

Frequently Asked Questions

What is the IUPAC name of N-[1-(1,2,3,3a-tetrahydrocyclohepta[b]pyrrol-8-yl)-2,2,2-trifluoroethyl]-1-(3-chlorophenyl)-2H-imidazo[1,5-a]pyridin-4-ium-3-carboxamide?
The IUPAC name of N-[1-(1,2,3,3a-tetrahydrocyclohepta[b]pyrrol-8-yl)-2,2,2-trifluoroethyl]-1-(3-chlorophenyl)-2H-imidazo[1,5-a]pyridin-4-ium-3-carboxamide (CID 163807955) is N-[1-(1,2,3,3a-tetrahydrocyclohepta[b]pyrrol-8-yl)-2,2,2-trifluoroethyl]-1-(3-chlorophenyl)-2H-imidazo[1,5-a]pyridin-4-ium-3-carboxamide.
What is the SMILES notation for N-[1-(1,2,3,3a-tetrahydrocyclohepta[b]pyrrol-8-yl)-2,2,2-trifluoroethyl]-1-(3-chlorophenyl)-2H-imidazo[1,5-a]pyridin-4-ium-3-carboxamide?
The canonical SMILES for N-[1-(1,2,3,3a-tetrahydrocyclohepta[b]pyrrol-8-yl)-2,2,2-trifluoroethyl]-1-(3-chlorophenyl)-2H-imidazo[1,5-a]pyridin-4-ium-3-carboxamide is O=C(NC(C1=C2NCCC2C=CC=C1)C(F)(F)F)c1[nH]c(-c2cccc(Cl)c2)c2cccc[n+]12.
What is the InChIKey of N-[1-(1,2,3,3a-tetrahydrocyclohepta[b]pyrrol-8-yl)-2,2,2-trifluoroethyl]-1-(3-chlorophenyl)-2H-imidazo[1,5-a]pyridin-4-ium-3-carboxamide?
The InChIKey is NKRNLYFBXGLUHK-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H20ClF3N4O/c26-17-8-5-7-16(14-17)21-19-10-3-4-13-33(19)23(31-21)24(34)32-22(25(27,28)29)18-9-2-1-6-15-11-12-30-20(15)18/h1-10,13-15,22,30H,11-12H2,(H,32,34)/p+1.
What are the key properties of N-[1-(1,2,3,3a-tetrahydrocyclohepta[b]pyrrol-8-yl)-2,2,2-trifluoroethyl]-1-(3-chlorophenyl)-2H-imidazo[1,5-a]pyridin-4-ium-3-carboxamide?
N-[1-(1,2,3,3a-tetrahydrocyclohepta[b]pyrrol-8-yl)-2,2,2-trifluoroethyl]-1-(3-chlorophenyl)-2H-imidazo[1,5-a]pyridin-4-ium-3-carboxamide has a molecular weight of 485.92 g/mol, XLogP of 4.72, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1,2,3,3a-tetrahydrocyclohepta[b]pyrrol-8-yl)-2,2,2-trifluoroethyl]-1-(3-chlorophenyl)-2H-imidazo[1,5-a]pyridin-4-ium-3-carboxamide is sourced from PubChem (CID 163807955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).