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

C24H28F6N4O6 — CID 87651844

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

N-(dicyclopropylmethyl)-3-[(3-hydroxypyrrolidin-1-ium-1-yl)methyl]-2H-imidazo[1,5-a]pyridin-4-ium-1-carboxamide;bis(2,2,2-trifluoroacetate) (PubChem CID 87651844) has the molecular formula C24H28F6N4O6 and a molecular weight of 582.50 g/mol. Its IUPAC name is N-(dicyclopropylmethyl)-3-[(3-hydroxypyrrolidin-1-ium-1-yl)methyl]-2H-imidazo[1,5-a]pyridin-4-ium-1-carboxamide;bis(2,2,2-trifluoroacetate).

Molecular Properties

• Compound Name: N-(dicyclopropylmethyl)-3-[(3-hydroxypyrrolidin-1-ium-1-yl)methyl]-2H-imidazo[1,5-a]pyridin-4-ium-1-carboxamide;bis(2,2,2-trifluoroacetate)
• PubChem CID: 87651844
• Molecular Formula: C24H28F6N4O6
• Molecular Weight: 582.50 g/mol
• Exact Mass: 582.19
• IUPAC Name: N-(dicyclopropylmethyl)-3-[(3-hydroxypyrrolidin-1-ium-1-yl)methyl]-2H-imidazo[1,5-a]pyridin-4-ium-1-carboxamide;bis(2,2,2-trifluoroacetate)
• SMILES: O=C(NC(C1CC1)C1CC1)c1[nH]c(C[NH+]2CCC(O)C2)[n+]2ccccc12.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F
• InChI: InChI=1S/C20H26N4O2.2C2HF3O2/c25-15-8-10-23(11-15)12-17-21-19(16-3-1-2-9-24(16)17)20(26)22-18(13-4-5-13)14-6-7-14;2*3-2(4,5)1(6)7/h1-3,9,13-15,18,25H,4-8,10-12H2,(H,22,26);2*(H,6,7)
• InChIKey: OWMYWBPFBXGHCV-UHFFFAOYSA-N
• XLogP: -1.58
• TPSA: 153.92 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	582.50
LogP ≤ 5	-1.58
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(dicyclopropylmethyl)-3-[(3-hydroxypyrrolidin-1-ium-1-yl)methyl]-2H-imidazo[1,5-a]pyridin-4-ium-1-carboxamide;bis(2,2,2-trifluoroacetate)?

The IUPAC name of N-(dicyclopropylmethyl)-3-[(3-hydroxypyrrolidin-1-ium-1-yl)methyl]-2H-imidazo[1,5-a]pyridin-4-ium-1-carboxamide;bis(2,2,2-trifluoroacetate) (CID 87651844) is N-(dicyclopropylmethyl)-3-[(3-hydroxypyrrolidin-1-ium-1-yl)methyl]-2H-imidazo[1,5-a]pyridin-4-ium-1-carboxamide;bis(2,2,2-trifluoroacetate).

What is the SMILES notation for N-(dicyclopropylmethyl)-3-[(3-hydroxypyrrolidin-1-ium-1-yl)methyl]-2H-imidazo[1,5-a]pyridin-4-ium-1-carboxamide;bis(2,2,2-trifluoroacetate)?

The canonical SMILES for N-(dicyclopropylmethyl)-3-[(3-hydroxypyrrolidin-1-ium-1-yl)methyl]-2H-imidazo[1,5-a]pyridin-4-ium-1-carboxamide;bis(2,2,2-trifluoroacetate) is O=C(NC(C1CC1)C1CC1)c1[nH]c(C[NH+]2CCC(O)C2)[n+]2ccccc12.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F.

What is the InChIKey of N-(dicyclopropylmethyl)-3-[(3-hydroxypyrrolidin-1-ium-1-yl)methyl]-2H-imidazo[1,5-a]pyridin-4-ium-1-carboxamide;bis(2,2,2-trifluoroacetate)?

The InChIKey is OWMYWBPFBXGHCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O2.2C2HF3O2/c25-15-8-10-23(11-15)12-17-21-19(16-3-1-2-9-24(16)17)20(26)22-18(13-4-5-13)14-6-7-14;2*3-2(4,5)1(6)7/h1-3,9,13-15,18,25H,4-8,10-12H2,(H,22,26);2*(H,6,7).

What are the key properties of N-(dicyclopropylmethyl)-3-[(3-hydroxypyrrolidin-1-ium-1-yl)methyl]-2H-imidazo[1,5-a]pyridin-4-ium-1-carboxamide;bis(2,2,2-trifluoroacetate)?

N-(dicyclopropylmethyl)-3-[(3-hydroxypyrrolidin-1-ium-1-yl)methyl]-2H-imidazo[1,5-a]pyridin-4-ium-1-carboxamide;bis(2,2,2-trifluoroacetate) has a molecular weight of 582.50 g/mol, XLogP of -1.58, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(dicyclopropylmethyl)-3-[(3-hydroxypyrrolidin-1-ium-1-yl)methyl]-2H-imidazo[1,5-a]pyridin-4-ium-1-carboxamide;bis(2,2,2-trifluoroacetate) is sourced from PubChem (CID 87651844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).