N-[(4-cyanophenyl)methyl]-3-morpholin-4-ium-4-yl-2H-imidazo[1,5-a]pyridin-4-ium-1-carboxamide;2,2,2-trifluoroacetate

C22H21F3N5O4+ — CID 162177675

IUPACN-[(4-cyanophenyl)methyl]-3-morpholin-4-ium-4-yl-2H-imidazo[1,5-a]pyridin-4-ium-1-carboxamide;2,2,2-trifluoroacetate
SMILESN#Cc1ccc(CNC(=O)c2[nH]c([NH+]3CCOCC3)[n+]3ccccc23)cc1.O=C([O-])C(F)(F)F
InChIInChI=1S/C20H19N5O2.C2HF3O2/c21-13-15-4-6-16(7-5-15)14-22-19(26)18-17-3-1-2-8-25(17)20(23-18)24-9-11-27-12-10-24;3-2(4,5)1(6)7/h1-8H,9-12,14H2,(H,22,26);(H,6,7)/p+1
InChIKeyPDBIEWSGSAHOTJ-UHFFFAOYSA-O
MW476.44 g/mol
LogP-0.60
Rot. Bonds4

About N-[(4-cyanophenyl)methyl]-3-morpholin-4-ium-4-yl-2H-imidazo[1,5-a]pyridin-4-ium-1-carboxamide;2,2,2-trifluoroacetate

N-[(4-cyanophenyl)methyl]-3-morpholin-4-ium-4-yl-2H-imidazo[1,5-a]pyridin-4-ium-1-carboxamide;2,2,2-trifluoroacetate (PubChem CID 162177675) has the molecular formula C22H21F3N5O4+ and a molecular weight of 476.44 g/mol. Its IUPAC name is N-[(4-cyanophenyl)methyl]-3-morpholin-4-ium-4-yl-2H-imidazo[1,5-a]pyridin-4-ium-1-carboxamide;2,2,2-trifluoroacetate.

Molecular Properties

Compound NameN-[(4-cyanophenyl)methyl]-3-morpholin-4-ium-4-yl-2H-imidazo[1,5-a]pyridin-4-ium-1-carboxamide;2,2,2-trifluoroacetate
PubChem CID162177675
Molecular FormulaC22H21F3N5O4+
Molecular Weight476.44 g/mol
Exact Mass476.15
IUPAC NameN-[(4-cyanophenyl)methyl]-3-morpholin-4-ium-4-yl-2H-imidazo[1,5-a]pyridin-4-ium-1-carboxamide;2,2,2-trifluoroacetate
SMILESN#Cc1ccc(CNC(=O)c2[nH]c([NH+]3CCOCC3)[n+]3ccccc23)cc1.O=C([O-])C(F)(F)F
InChIInChI=1S/C20H19N5O2.C2HF3O2/c21-13-15-4-6-16(7-5-15)14-22-19(26)18-17-3-1-2-8-25(17)20(23-18)24-9-11-27-12-10-24;3-2(4,5)1(6)7/h1-8H,9-12,14H2,(H,22,26);(H,6,7)/p+1
InChIKeyPDBIEWSGSAHOTJ-UHFFFAOYSA-O
XLogP-0.60
TPSA126.58 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.44
LogP ≤ 5-0.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-[(4-cyanophenyl)methyl]-3-morpholin-4-ium-4-yl-2H-imidazo[1,5-a]pyridin-4-ium-1-carboxamide;2,2,2-trifluoroacetate?
The IUPAC name of N-[(4-cyanophenyl)methyl]-3-morpholin-4-ium-4-yl-2H-imidazo[1,5-a]pyridin-4-ium-1-carboxamide;2,2,2-trifluoroacetate (CID 162177675) is N-[(4-cyanophenyl)methyl]-3-morpholin-4-ium-4-yl-2H-imidazo[1,5-a]pyridin-4-ium-1-carboxamide;2,2,2-trifluoroacetate.
What is the SMILES notation for N-[(4-cyanophenyl)methyl]-3-morpholin-4-ium-4-yl-2H-imidazo[1,5-a]pyridin-4-ium-1-carboxamide;2,2,2-trifluoroacetate?
The canonical SMILES for N-[(4-cyanophenyl)methyl]-3-morpholin-4-ium-4-yl-2H-imidazo[1,5-a]pyridin-4-ium-1-carboxamide;2,2,2-trifluoroacetate is N#Cc1ccc(CNC(=O)c2[nH]c([NH+]3CCOCC3)[n+]3ccccc23)cc1.O=C([O-])C(F)(F)F.
What is the InChIKey of N-[(4-cyanophenyl)methyl]-3-morpholin-4-ium-4-yl-2H-imidazo[1,5-a]pyridin-4-ium-1-carboxamide;2,2,2-trifluoroacetate?
The InChIKey is PDBIEWSGSAHOTJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H19N5O2.C2HF3O2/c21-13-15-4-6-16(7-5-15)14-22-19(26)18-17-3-1-2-8-25(17)20(23-18)24-9-11-27-12-10-24;3-2(4,5)1(6)7/h1-8H,9-12,14H2,(H,22,26);(H,6,7)/p+1.
What are the key properties of N-[(4-cyanophenyl)methyl]-3-morpholin-4-ium-4-yl-2H-imidazo[1,5-a]pyridin-4-ium-1-carboxamide;2,2,2-trifluoroacetate?
N-[(4-cyanophenyl)methyl]-3-morpholin-4-ium-4-yl-2H-imidazo[1,5-a]pyridin-4-ium-1-carboxamide;2,2,2-trifluoroacetate has a molecular weight of 476.44 g/mol, XLogP of -0.60, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-cyanophenyl)methyl]-3-morpholin-4-ium-4-yl-2H-imidazo[1,5-a]pyridin-4-ium-1-carboxamide;2,2,2-trifluoroacetate is sourced from PubChem (CID 162177675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).