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

C25H28F3N5O6 — CID 162336123

About 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

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 (PubChem CID 162336123) has the molecular formula C25H28F3N5O6 and a molecular weight of 551.52 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 162336123
• Molecular Formula: C25H28F3N5O6
• Molecular Weight: 551.52 g/mol
• Exact Mass: 551.20
• IUPAC Name: 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
• SMILES: O=C(NC1(CO)CCOCC1)c1[nH]c(-c2ccc(N3CCOCC3)nc2)c2cccc[n+]12.O=C([O-])C(F)(F)F
• InChI: InChI=1S/C23H27N5O4.C2HF3O2/c29-16-23(6-11-31-12-7-23)26-22(30)21-25-20(18-3-1-2-8-28(18)21)17-4-5-19(24-15-17)27-9-13-32-14-10-27;3-2(4,5)1(6)7/h1-5,8,15,29H,6-7,9-14,16H2,(H,26,30);(H,6,7)
• InChIKey: MAKHUEGWDKUAJN-UHFFFAOYSA-N
• XLogP: 0.22
• TPSA: 143.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.52
LogP ≤ 5	0.22
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is O=C(NC1(CO)CCOCC1)c1[nH]c(-c2ccc(N3CCOCC3)nc2)c2cccc[n+]12.O=C([O-])C(F)(F)F.

What is the InChIKey of 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?

The InChIKey is MAKHUEGWDKUAJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O4.C2HF3O2/c29-16-23(6-11-31-12-7-23)26-22(30)21-25-20(18-3-1-2-8-28(18)21)17-4-5-19(24-15-17)27-9-13-32-14-10-27;3-2(4,5)1(6)7/h1-5,8,15,29H,6-7,9-14,16H2,(H,26,30);(H,6,7).

What are the key properties of 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?

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 has a molecular weight of 551.52 g/mol, XLogP of 0.22, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 162336123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).