3-(4-fluoropiperidine-1-carbonyl)-N-(2,2,2-trifluoro-1-pyridin-1-ium-2-ylethyl)-2H-imidazo[1,5-a]pyridin-4-ium-1-carboxamide

C21H21F4N5O2+2 — CID 58023789

About 3-(4-fluoropiperidine-1-carbonyl)-N-(2,2,2-trifluoro-1-pyridin-1-ium-2-ylethyl)-2H-imidazo[1,5-a]pyridin-4-ium-1-carboxamide

3-(4-fluoropiperidine-1-carbonyl)-N-(2,2,2-trifluoro-1-pyridin-1-ium-2-ylethyl)-2H-imidazo[1,5-a]pyridin-4-ium-1-carboxamide (PubChem CID 58023789) has the molecular formula C21H21F4N5O2+2 and a molecular weight of 451.42 g/mol. Its IUPAC name is 3-(4-fluoropiperidine-1-carbonyl)-N-(2,2,2-trifluoro-1-pyridin-1-ium-2-ylethyl)-2H-imidazo[1,5-a]pyridin-4-ium-1-carboxamide.

Molecular Properties

• Compound Name: 3-(4-fluoropiperidine-1-carbonyl)-N-(2,2,2-trifluoro-1-pyridin-1-ium-2-ylethyl)-2H-imidazo[1,5-a]pyridin-4-ium-1-carboxamide
• PubChem CID: 58023789
• Molecular Formula: C21H21F4N5O2+2
• Molecular Weight: 451.42 g/mol
• Exact Mass: 451.16
• IUPAC Name: 3-(4-fluoropiperidine-1-carbonyl)-N-(2,2,2-trifluoro-1-pyridin-1-ium-2-ylethyl)-2H-imidazo[1,5-a]pyridin-4-ium-1-carboxamide
• SMILES: O=C(NC(c1cccc[nH+]1)C(F)(F)F)c1[nH]c(C(=O)N2CCC(F)CC2)[n+]2ccccc12
• InChI: InChI=1S/C21H19F4N5O2/c22-13-7-11-29(12-8-13)20(32)18-27-16(15-6-2-4-10-30(15)18)19(31)28-17(21(23,24)25)14-5-1-3-9-26-14/h1-6,9-10,13,17H,7-8,11-12H2,(H,28,31)/p+2
• InChIKey: ZYVGDHKFALXDBZ-UHFFFAOYSA-P
• XLogP: 2.17
• TPSA: 83.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	451.42
LogP ≤ 5	2.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluoropiperidine-1-carbonyl)-N-(2,2,2-trifluoro-1-pyridin-1-ium-2-ylethyl)-2H-imidazo[1,5-a]pyridin-4-ium-1-carboxamide?

The IUPAC name of 3-(4-fluoropiperidine-1-carbonyl)-N-(2,2,2-trifluoro-1-pyridin-1-ium-2-ylethyl)-2H-imidazo[1,5-a]pyridin-4-ium-1-carboxamide (CID 58023789) is 3-(4-fluoropiperidine-1-carbonyl)-N-(2,2,2-trifluoro-1-pyridin-1-ium-2-ylethyl)-2H-imidazo[1,5-a]pyridin-4-ium-1-carboxamide.

What is the SMILES notation for 3-(4-fluoropiperidine-1-carbonyl)-N-(2,2,2-trifluoro-1-pyridin-1-ium-2-ylethyl)-2H-imidazo[1,5-a]pyridin-4-ium-1-carboxamide?

The canonical SMILES for 3-(4-fluoropiperidine-1-carbonyl)-N-(2,2,2-trifluoro-1-pyridin-1-ium-2-ylethyl)-2H-imidazo[1,5-a]pyridin-4-ium-1-carboxamide is O=C(NC(c1cccc[nH+]1)C(F)(F)F)c1[nH]c(C(=O)N2CCC(F)CC2)[n+]2ccccc12.

What is the InChIKey of 3-(4-fluoropiperidine-1-carbonyl)-N-(2,2,2-trifluoro-1-pyridin-1-ium-2-ylethyl)-2H-imidazo[1,5-a]pyridin-4-ium-1-carboxamide?

The InChIKey is ZYVGDHKFALXDBZ-UHFFFAOYSA-P. The full InChI is InChI=1S/C21H19F4N5O2/c22-13-7-11-29(12-8-13)20(32)18-27-16(15-6-2-4-10-30(15)18)19(31)28-17(21(23,24)25)14-5-1-3-9-26-14/h1-6,9-10,13,17H,7-8,11-12H2,(H,28,31)/p+2.

What are the key properties of 3-(4-fluoropiperidine-1-carbonyl)-N-(2,2,2-trifluoro-1-pyridin-1-ium-2-ylethyl)-2H-imidazo[1,5-a]pyridin-4-ium-1-carboxamide?

3-(4-fluoropiperidine-1-carbonyl)-N-(2,2,2-trifluoro-1-pyridin-1-ium-2-ylethyl)-2H-imidazo[1,5-a]pyridin-4-ium-1-carboxamide has a molecular weight of 451.42 g/mol, XLogP of 2.17, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-fluoropiperidine-1-carbonyl)-N-(2,2,2-trifluoro-1-pyridin-1-ium-2-ylethyl)-2H-imidazo[1,5-a]pyridin-4-ium-1-carboxamide is sourced from PubChem (CID 58023789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).