3-(2-fluorophenyl)-N-pyrimidin-1-ium-4-yl-2H-imidazo[1,5-a]pyridin-4-ium-1-carboxamide;bis(2,2,2-trifluoroacetate)

C22H14F7N5O5 — CID 87652675

IUPAC3-(2-fluorophenyl)-N-pyrimidin-1-ium-4-yl-2H-imidazo[1,5-a]pyridin-4-ium-1-carboxamide;bis(2,2,2-trifluoroacetate)
SMILESO=C(Nc1cc[nH+]cn1)c1[nH]c(-c2ccccc2F)[n+]2ccccc12.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F
InChIInChI=1S/C18H12FN5O.2C2HF3O2/c19-13-6-2-1-5-12(13)17-23-16(14-7-3-4-10-24(14)17)18(25)22-15-8-9-20-11-21-15;2*3-2(4,5)1(6)7/h1-11H,(H,20,21,22,25);2*(H,6,7)
InChIKeyDAMOBBAKAYNJRM-UHFFFAOYSA-N
MW561.37 g/mol
LogP0.62
Rot. Bonds3

About 3-(2-fluorophenyl)-N-pyrimidin-1-ium-4-yl-2H-imidazo[1,5-a]pyridin-4-ium-1-carboxamide;bis(2,2,2-trifluoroacetate)

3-(2-fluorophenyl)-N-pyrimidin-1-ium-4-yl-2H-imidazo[1,5-a]pyridin-4-ium-1-carboxamide;bis(2,2,2-trifluoroacetate) (PubChem CID 87652675) has the molecular formula C22H14F7N5O5 and a molecular weight of 561.37 g/mol. Its IUPAC name is 3-(2-fluorophenyl)-N-pyrimidin-1-ium-4-yl-2H-imidazo[1,5-a]pyridin-4-ium-1-carboxamide;bis(2,2,2-trifluoroacetate).

Molecular Properties

Compound Name3-(2-fluorophenyl)-N-pyrimidin-1-ium-4-yl-2H-imidazo[1,5-a]pyridin-4-ium-1-carboxamide;bis(2,2,2-trifluoroacetate)
PubChem CID87652675
Molecular FormulaC22H14F7N5O5
Molecular Weight561.37 g/mol
Exact Mass561.09
IUPAC Name3-(2-fluorophenyl)-N-pyrimidin-1-ium-4-yl-2H-imidazo[1,5-a]pyridin-4-ium-1-carboxamide;bis(2,2,2-trifluoroacetate)
SMILESO=C(Nc1cc[nH+]cn1)c1[nH]c(-c2ccccc2F)[n+]2ccccc12.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F
InChIInChI=1S/C18H12FN5O.2C2HF3O2/c19-13-6-2-1-5-12(13)17-23-16(14-7-3-4-10-24(14)17)18(25)22-15-8-9-20-11-21-15;2*3-2(4,5)1(6)7/h1-11H,(H,20,21,22,25);2*(H,6,7)
InChIKeyDAMOBBAKAYNJRM-UHFFFAOYSA-N
XLogP0.62
TPSA156.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.37
LogP ≤ 50.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 3-(2-fluorophenyl)-N-pyrimidin-1-ium-4-yl-2H-imidazo[1,5-a]pyridin-4-ium-1-carboxamide;bis(2,2,2-trifluoroacetate)?
The IUPAC name of 3-(2-fluorophenyl)-N-pyrimidin-1-ium-4-yl-2H-imidazo[1,5-a]pyridin-4-ium-1-carboxamide;bis(2,2,2-trifluoroacetate) (CID 87652675) is 3-(2-fluorophenyl)-N-pyrimidin-1-ium-4-yl-2H-imidazo[1,5-a]pyridin-4-ium-1-carboxamide;bis(2,2,2-trifluoroacetate).
What is the SMILES notation for 3-(2-fluorophenyl)-N-pyrimidin-1-ium-4-yl-2H-imidazo[1,5-a]pyridin-4-ium-1-carboxamide;bis(2,2,2-trifluoroacetate)?
The canonical SMILES for 3-(2-fluorophenyl)-N-pyrimidin-1-ium-4-yl-2H-imidazo[1,5-a]pyridin-4-ium-1-carboxamide;bis(2,2,2-trifluoroacetate) is O=C(Nc1cc[nH+]cn1)c1[nH]c(-c2ccccc2F)[n+]2ccccc12.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F.
What is the InChIKey of 3-(2-fluorophenyl)-N-pyrimidin-1-ium-4-yl-2H-imidazo[1,5-a]pyridin-4-ium-1-carboxamide;bis(2,2,2-trifluoroacetate)?
The InChIKey is DAMOBBAKAYNJRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12FN5O.2C2HF3O2/c19-13-6-2-1-5-12(13)17-23-16(14-7-3-4-10-24(14)17)18(25)22-15-8-9-20-11-21-15;2*3-2(4,5)1(6)7/h1-11H,(H,20,21,22,25);2*(H,6,7).
What are the key properties of 3-(2-fluorophenyl)-N-pyrimidin-1-ium-4-yl-2H-imidazo[1,5-a]pyridin-4-ium-1-carboxamide;bis(2,2,2-trifluoroacetate)?
3-(2-fluorophenyl)-N-pyrimidin-1-ium-4-yl-2H-imidazo[1,5-a]pyridin-4-ium-1-carboxamide;bis(2,2,2-trifluoroacetate) has a molecular weight of 561.37 g/mol, XLogP of 0.62, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-fluorophenyl)-N-pyrimidin-1-ium-4-yl-2H-imidazo[1,5-a]pyridin-4-ium-1-carboxamide;bis(2,2,2-trifluoroacetate) is sourced from PubChem (CID 87652675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).