1-(4-fluorophenyl)-N-[(1S,2R)-2-phenylcyclopropyl]-2H-imidazo[1,5-a]pyridin-4-ium-3-carboxamide;2,2,2-trifluoroacetate

C25H19F4N3O3 — CID 69003744

IUPAC1-(4-fluorophenyl)-N-[(1S,2R)-2-phenylcyclopropyl]-2H-imidazo[1,5-a]pyridin-4-ium-3-carboxamide;2,2,2-trifluoroacetate
SMILESO=C(N[C@H]1C[C@@H]1c1ccccc1)c1[nH]c(-c2ccc(F)cc2)c2cccc[n+]12.O=C([O-])C(F)(F)F
InChIInChI=1S/C23H18FN3O.C2HF3O2/c24-17-11-9-16(10-12-17)21-20-8-4-5-13-27(20)22(26-21)23(28)25-19-14-18(19)15-6-2-1-3-7-15;3-2(4,5)1(6)7/h1-13,18-19H,14H2,(H,25,28);(H,6,7)/t18-,19+;/m1./s1
InChIKeyUCWLPMACETVFAW-VOMIJIAVSA-N
MW485.44 g/mol
LogP3.14
Rot. Bonds4

About 1-(4-fluorophenyl)-N-[(1S,2R)-2-phenylcyclopropyl]-2H-imidazo[1,5-a]pyridin-4-ium-3-carboxamide;2,2,2-trifluoroacetate

1-(4-fluorophenyl)-N-[(1S,2R)-2-phenylcyclopropyl]-2H-imidazo[1,5-a]pyridin-4-ium-3-carboxamide;2,2,2-trifluoroacetate (PubChem CID 69003744) has the molecular formula C25H19F4N3O3 and a molecular weight of 485.44 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-N-[(1S,2R)-2-phenylcyclopropyl]-2H-imidazo[1,5-a]pyridin-4-ium-3-carboxamide;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name1-(4-fluorophenyl)-N-[(1S,2R)-2-phenylcyclopropyl]-2H-imidazo[1,5-a]pyridin-4-ium-3-carboxamide;2,2,2-trifluoroacetate
PubChem CID69003744
Molecular FormulaC25H19F4N3O3
Molecular Weight485.44 g/mol
Exact Mass485.14
IUPAC Name1-(4-fluorophenyl)-N-[(1S,2R)-2-phenylcyclopropyl]-2H-imidazo[1,5-a]pyridin-4-ium-3-carboxamide;2,2,2-trifluoroacetate
SMILESO=C(N[C@H]1C[C@@H]1c1ccccc1)c1[nH]c(-c2ccc(F)cc2)c2cccc[n+]12.O=C([O-])C(F)(F)F
InChIInChI=1S/C23H18FN3O.C2HF3O2/c24-17-11-9-16(10-12-17)21-20-8-4-5-13-27(20)22(26-21)23(28)25-19-14-18(19)15-6-2-1-3-7-15;3-2(4,5)1(6)7/h1-13,18-19H,14H2,(H,25,28);(H,6,7)/t18-,19+;/m1./s1
InChIKeyUCWLPMACETVFAW-VOMIJIAVSA-N
XLogP3.14
TPSA89.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.44
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(2,2-dimethyloxan-4-yl)-1-(4-fluorophenyl)-2H-imidazo[1,5-a]pyridin-4-ium-3-carboxamide
CID 58023960
1-(4-fluorophenyl)-N-[(1R)-2-hydroxy-1-phenylethyl]-2H-imidazo[1,5-a]pyridin-4-ium-3-carboxamide
CID 58023233
N-(2-bicyclo[2.2.1]heptanyl)-1-(morpholin-4-ium-4-ylmethyl)-2H-imidazo[1,5-a]pyridin-4-ium-3-carboxamide;2,2,2-trifluoroacetate
CID 158031564
5-fluoro-2-hydroxy-N-(2-phenylcyclopropyl)benzamide
CID 79881801
2,2,2-trifluoro-N-[(1R,2S)-2-phenylcyclopropyl]acetamide
CID 92859467
N-[4-(hydroxymethyl)oxan-4-yl]-1-(6-morpholin-4-yl-3-pyridinyl)-2H-imidazo[1,5-a]pyridin-4-ium-3-carboxamide;2,2,2-trifluoroacetate
CID 162336123
N-[(1S,2R)-2-phenylcyclopropyl]benzamide
CID 7350127
1-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-3-(2-phenylcyclopropyl)urea
CID 25024191
N-[2-(3-fluorophenyl)cyclopropyl]-1-oxidopyridin-1-ium-4-carboxamide
CID 75364366
1-[2-(4-fluorophenyl)ethyl]-3-(2-phenylcyclopropyl)urea
CID 86843833
N-[(1R,2R)-2-phenylcyclopropyl]acetamide
CID 6954168
2-fluoro-5-methyl-N-(2-phenylcyclopropyl)benzamide
CID 62513017

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-N-[(1S,2R)-2-phenylcyclopropyl]-2H-imidazo[1,5-a]pyridin-4-ium-3-carboxamide;2,2,2-trifluoroacetate?
The IUPAC name of 1-(4-fluorophenyl)-N-[(1S,2R)-2-phenylcyclopropyl]-2H-imidazo[1,5-a]pyridin-4-ium-3-carboxamide;2,2,2-trifluoroacetate (CID 69003744) is 1-(4-fluorophenyl)-N-[(1S,2R)-2-phenylcyclopropyl]-2H-imidazo[1,5-a]pyridin-4-ium-3-carboxamide;2,2,2-trifluoroacetate.
What is the SMILES notation for 1-(4-fluorophenyl)-N-[(1S,2R)-2-phenylcyclopropyl]-2H-imidazo[1,5-a]pyridin-4-ium-3-carboxamide;2,2,2-trifluoroacetate?
The canonical SMILES for 1-(4-fluorophenyl)-N-[(1S,2R)-2-phenylcyclopropyl]-2H-imidazo[1,5-a]pyridin-4-ium-3-carboxamide;2,2,2-trifluoroacetate is O=C(N[C@H]1C[C@@H]1c1ccccc1)c1[nH]c(-c2ccc(F)cc2)c2cccc[n+]12.O=C([O-])C(F)(F)F.
What is the InChIKey of 1-(4-fluorophenyl)-N-[(1S,2R)-2-phenylcyclopropyl]-2H-imidazo[1,5-a]pyridin-4-ium-3-carboxamide;2,2,2-trifluoroacetate?
The InChIKey is UCWLPMACETVFAW-VOMIJIAVSA-N. The full InChI is InChI=1S/C23H18FN3O.C2HF3O2/c24-17-11-9-16(10-12-17)21-20-8-4-5-13-27(20)22(26-21)23(28)25-19-14-18(19)15-6-2-1-3-7-15;3-2(4,5)1(6)7/h1-13,18-19H,14H2,(H,25,28);(H,6,7)/t18-,19+;/m1./s1.
What are the key properties of 1-(4-fluorophenyl)-N-[(1S,2R)-2-phenylcyclopropyl]-2H-imidazo[1,5-a]pyridin-4-ium-3-carboxamide;2,2,2-trifluoroacetate?
1-(4-fluorophenyl)-N-[(1S,2R)-2-phenylcyclopropyl]-2H-imidazo[1,5-a]pyridin-4-ium-3-carboxamide;2,2,2-trifluoroacetate has a molecular weight of 485.44 g/mol, XLogP of 3.14, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-N-[(1S,2R)-2-phenylcyclopropyl]-2H-imidazo[1,5-a]pyridin-4-ium-3-carboxamide;2,2,2-trifluoroacetate is sourced from PubChem (CID 69003744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).