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

C27H25F6N5O6 — CID 87651342

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

3-[(3-hydroxypyrrolidin-1-ium-1-yl)methyl]-N-(isoquinolin-4-ylmethyl)-2H-imidazo[1,5-a]pyridin-4-ium-1-carboxamide;bis(2,2,2-trifluoroacetate) (PubChem CID 87651342) has the molecular formula C27H25F6N5O6 and a molecular weight of 629.51 g/mol. Its IUPAC name is 3-[(3-hydroxypyrrolidin-1-ium-1-yl)methyl]-N-(isoquinolin-4-ylmethyl)-2H-imidazo[1,5-a]pyridin-4-ium-1-carboxamide;bis(2,2,2-trifluoroacetate).

Molecular Properties

• Compound Name: 3-[(3-hydroxypyrrolidin-1-ium-1-yl)methyl]-N-(isoquinolin-4-ylmethyl)-2H-imidazo[1,5-a]pyridin-4-ium-1-carboxamide;bis(2,2,2-trifluoroacetate)
• PubChem CID: 87651342
• Molecular Formula: C27H25F6N5O6
• Molecular Weight: 629.51 g/mol
• Exact Mass: 629.17
• IUPAC Name: 3-[(3-hydroxypyrrolidin-1-ium-1-yl)methyl]-N-(isoquinolin-4-ylmethyl)-2H-imidazo[1,5-a]pyridin-4-ium-1-carboxamide;bis(2,2,2-trifluoroacetate)
• SMILES: O=C(NCc1cncc2ccccc12)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/C23H23N5O2.2C2HF3O2/c29-18-8-10-27(14-18)15-21-26-22(20-7-3-4-9-28(20)21)23(30)25-13-17-12-24-11-16-5-1-2-6-19(16)17;2*3-2(4,5)1(6)7/h1-7,9,11-12,18,29H,8,10,13-15H2,(H,25,30);2*(H,6,7)
• InChIKey: JYJIKYCRVAJZQX-UHFFFAOYSA-N
• XLogP: -1.02
• TPSA: 166.81 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	629.51
LogP ≤ 5	-1.02
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-[(3-hydroxypyrrolidin-1-ium-1-yl)methyl]-N-(isoquinolin-4-ylmethyl)-2H-imidazo[1,5-a]pyridin-4-ium-1-carboxamide;bis(2,2,2-trifluoroacetate) (CID 87651342) is 3-[(3-hydroxypyrrolidin-1-ium-1-yl)methyl]-N-(isoquinolin-4-ylmethyl)-2H-imidazo[1,5-a]pyridin-4-ium-1-carboxamide;bis(2,2,2-trifluoroacetate).

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

The canonical SMILES for 3-[(3-hydroxypyrrolidin-1-ium-1-yl)methyl]-N-(isoquinolin-4-ylmethyl)-2H-imidazo[1,5-a]pyridin-4-ium-1-carboxamide;bis(2,2,2-trifluoroacetate) is O=C(NCc1cncc2ccccc12)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 3-[(3-hydroxypyrrolidin-1-ium-1-yl)methyl]-N-(isoquinolin-4-ylmethyl)-2H-imidazo[1,5-a]pyridin-4-ium-1-carboxamide;bis(2,2,2-trifluoroacetate)?

The InChIKey is JYJIKYCRVAJZQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O2.2C2HF3O2/c29-18-8-10-27(14-18)15-21-26-22(20-7-3-4-9-28(20)21)23(30)25-13-17-12-24-11-16-5-1-2-6-19(16)17;2*3-2(4,5)1(6)7/h1-7,9,11-12,18,29H,8,10,13-15H2,(H,25,30);2*(H,6,7).

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

3-[(3-hydroxypyrrolidin-1-ium-1-yl)methyl]-N-(isoquinolin-4-ylmethyl)-2H-imidazo[1,5-a]pyridin-4-ium-1-carboxamide;bis(2,2,2-trifluoroacetate) has a molecular weight of 629.51 g/mol, XLogP of -1.02, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3-hydroxypyrrolidin-1-ium-1-yl)methyl]-N-(isoquinolin-4-ylmethyl)-2H-imidazo[1,5-a]pyridin-4-ium-1-carboxamide;bis(2,2,2-trifluoroacetate) is sourced from PubChem (CID 87651342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).