N-(4-chlorophenyl)-1-[(3-hydroxypyrrolidin-1-ium-1-yl)methyl]imidazo[1,5-a]pyridine-3-carboxamide;2,2,2-trifluoroacetate

C21H20ClF3N4O4 — CID 162064119

IUPACN-(4-chlorophenyl)-1-[(3-hydroxypyrrolidin-1-ium-1-yl)methyl]imidazo[1,5-a]pyridine-3-carboxamide;2,2,2-trifluoroacetate
SMILESO=C(Nc1ccc(Cl)cc1)c1nc(C[NH+]2CCC(O)C2)c2ccccn12.O=C([O-])C(F)(F)F
InChIInChI=1S/C19H19ClN4O2.C2HF3O2/c20-13-4-6-14(7-5-13)21-19(26)18-22-16(12-23-10-8-15(25)11-23)17-3-1-2-9-24(17)18;3-2(4,5)1(6)7/h1-7,9,15,25H,8,10-12H2,(H,21,26);(H,6,7)
InChIKeyVAHDDRNUKFHTPV-UHFFFAOYSA-N
MW484.86 g/mol
LogP0.69
Rot. Bonds4

About N-(4-chlorophenyl)-1-[(3-hydroxypyrrolidin-1-ium-1-yl)methyl]imidazo[1,5-a]pyridine-3-carboxamide;2,2,2-trifluoroacetate

N-(4-chlorophenyl)-1-[(3-hydroxypyrrolidin-1-ium-1-yl)methyl]imidazo[1,5-a]pyridine-3-carboxamide;2,2,2-trifluoroacetate (PubChem CID 162064119) has the molecular formula C21H20ClF3N4O4 and a molecular weight of 484.86 g/mol. Its IUPAC name is N-(4-chlorophenyl)-1-[(3-hydroxypyrrolidin-1-ium-1-yl)methyl]imidazo[1,5-a]pyridine-3-carboxamide;2,2,2-trifluoroacetate.

Molecular Properties

Compound NameN-(4-chlorophenyl)-1-[(3-hydroxypyrrolidin-1-ium-1-yl)methyl]imidazo[1,5-a]pyridine-3-carboxamide;2,2,2-trifluoroacetate
PubChem CID162064119
Molecular FormulaC21H20ClF3N4O4
Molecular Weight484.86 g/mol
Exact Mass484.11
IUPAC NameN-(4-chlorophenyl)-1-[(3-hydroxypyrrolidin-1-ium-1-yl)methyl]imidazo[1,5-a]pyridine-3-carboxamide;2,2,2-trifluoroacetate
SMILESO=C(Nc1ccc(Cl)cc1)c1nc(C[NH+]2CCC(O)C2)c2ccccn12.O=C([O-])C(F)(F)F
InChIInChI=1S/C19H19ClN4O2.C2HF3O2/c20-13-4-6-14(7-5-13)21-19(26)18-22-16(12-23-10-8-15(25)11-23)17-3-1-2-9-24(17)18;3-2(4,5)1(6)7/h1-7,9,15,25H,8,10-12H2,(H,21,26);(H,6,7)
InChIKeyVAHDDRNUKFHTPV-UHFFFAOYSA-N
XLogP0.69
TPSA111.20 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.86
LogP ≤ 50.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-1-[(3-hydroxypyrrolidin-1-ium-1-yl)methyl]imidazo[1,5-a]pyridine-3-carboxamide;2,2,2-trifluoroacetate?
The IUPAC name of N-(4-chlorophenyl)-1-[(3-hydroxypyrrolidin-1-ium-1-yl)methyl]imidazo[1,5-a]pyridine-3-carboxamide;2,2,2-trifluoroacetate (CID 162064119) is N-(4-chlorophenyl)-1-[(3-hydroxypyrrolidin-1-ium-1-yl)methyl]imidazo[1,5-a]pyridine-3-carboxamide;2,2,2-trifluoroacetate.
What is the SMILES notation for N-(4-chlorophenyl)-1-[(3-hydroxypyrrolidin-1-ium-1-yl)methyl]imidazo[1,5-a]pyridine-3-carboxamide;2,2,2-trifluoroacetate?
The canonical SMILES for N-(4-chlorophenyl)-1-[(3-hydroxypyrrolidin-1-ium-1-yl)methyl]imidazo[1,5-a]pyridine-3-carboxamide;2,2,2-trifluoroacetate is O=C(Nc1ccc(Cl)cc1)c1nc(C[NH+]2CCC(O)C2)c2ccccn12.O=C([O-])C(F)(F)F.
What is the InChIKey of N-(4-chlorophenyl)-1-[(3-hydroxypyrrolidin-1-ium-1-yl)methyl]imidazo[1,5-a]pyridine-3-carboxamide;2,2,2-trifluoroacetate?
The InChIKey is VAHDDRNUKFHTPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN4O2.C2HF3O2/c20-13-4-6-14(7-5-13)21-19(26)18-22-16(12-23-10-8-15(25)11-23)17-3-1-2-9-24(17)18;3-2(4,5)1(6)7/h1-7,9,15,25H,8,10-12H2,(H,21,26);(H,6,7).
What are the key properties of N-(4-chlorophenyl)-1-[(3-hydroxypyrrolidin-1-ium-1-yl)methyl]imidazo[1,5-a]pyridine-3-carboxamide;2,2,2-trifluoroacetate?
N-(4-chlorophenyl)-1-[(3-hydroxypyrrolidin-1-ium-1-yl)methyl]imidazo[1,5-a]pyridine-3-carboxamide;2,2,2-trifluoroacetate has a molecular weight of 484.86 g/mol, XLogP of 0.69, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-1-[(3-hydroxypyrrolidin-1-ium-1-yl)methyl]imidazo[1,5-a]pyridine-3-carboxamide;2,2,2-trifluoroacetate is sourced from PubChem (CID 162064119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).