3-(4-oxidopyrazin-4-ium-2-yl)-N-[1-(trifluoromethyl)cyclobutyl]-11-oxa-3,4-diazatricyclo[6.2.1.02,6]undeca-2(6),4-diene-5-carboxamide

C18H18F3N5O3 — CID 171406218

About 3-(4-oxidopyrazin-4-ium-2-yl)-N-[1-(trifluoromethyl)cyclobutyl]-11-oxa-3,4-diazatricyclo[6.2.1.02,6]undeca-2(6),4-diene-5-carboxamide

3-(4-oxidopyrazin-4-ium-2-yl)-N-[1-(trifluoromethyl)cyclobutyl]-11-oxa-3,4-diazatricyclo[6.2.1.02,6]undeca-2(6),4-diene-5-carboxamide (PubChem CID 171406218) has the molecular formula C18H18F3N5O3 and a molecular weight of 409.37 g/mol. Its IUPAC name is 3-(4-oxidopyrazin-4-ium-2-yl)-N-[1-(trifluoromethyl)cyclobutyl]-11-oxa-3,4-diazatricyclo[6.2.1.02,6]undeca-2(6),4-diene-5-carboxamide.

Molecular Properties

• Compound Name: 3-(4-oxidopyrazin-4-ium-2-yl)-N-[1-(trifluoromethyl)cyclobutyl]-11-oxa-3,4-diazatricyclo[6.2.1.02,6]undeca-2(6),4-diene-5-carboxamide
• PubChem CID: 171406218
• Molecular Formula: C18H18F3N5O3
• Molecular Weight: 409.37 g/mol
• Exact Mass: 409.14
• IUPAC Name: 3-(4-oxidopyrazin-4-ium-2-yl)-N-[1-(trifluoromethyl)cyclobutyl]-11-oxa-3,4-diazatricyclo[6.2.1.02,6]undeca-2(6),4-diene-5-carboxamide
• SMILES: O=C(NC1(C(F)(F)F)CCC1)c1nn(-c2c[n+]([O-])ccn2)c2c1CC1CCC2O1
• InChI: InChI=1S/C18H18F3N5O3/c19-18(20,21)17(4-1-5-17)23-16(27)14-11-8-10-2-3-12(29-10)15(11)26(24-14)13-9-25(28)7-6-22-13/h6-7,9-10,12H,1-5,8H2,(H,23,27)
• InChIKey: FYLPPUYGAONEPA-UHFFFAOYSA-N
• XLogP: 1.89
• TPSA: 95.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	409.37
LogP ≤ 5	1.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(4-oxidopyrazin-4-ium-2-yl)-N-[1-(trifluoromethyl)cyclobutyl]-11-oxa-3,4-diazatricyclo[6.2.1.02,6]undeca-2(6),4-diene-5-carboxamide?

The IUPAC name of 3-(4-oxidopyrazin-4-ium-2-yl)-N-[1-(trifluoromethyl)cyclobutyl]-11-oxa-3,4-diazatricyclo[6.2.1.02,6]undeca-2(6),4-diene-5-carboxamide (CID 171406218) is 3-(4-oxidopyrazin-4-ium-2-yl)-N-[1-(trifluoromethyl)cyclobutyl]-11-oxa-3,4-diazatricyclo[6.2.1.02,6]undeca-2(6),4-diene-5-carboxamide.

What is the SMILES notation for 3-(4-oxidopyrazin-4-ium-2-yl)-N-[1-(trifluoromethyl)cyclobutyl]-11-oxa-3,4-diazatricyclo[6.2.1.02,6]undeca-2(6),4-diene-5-carboxamide?

The canonical SMILES for 3-(4-oxidopyrazin-4-ium-2-yl)-N-[1-(trifluoromethyl)cyclobutyl]-11-oxa-3,4-diazatricyclo[6.2.1.02,6]undeca-2(6),4-diene-5-carboxamide is O=C(NC1(C(F)(F)F)CCC1)c1nn(-c2c[n+]([O-])ccn2)c2c1CC1CCC2O1.

What is the InChIKey of 3-(4-oxidopyrazin-4-ium-2-yl)-N-[1-(trifluoromethyl)cyclobutyl]-11-oxa-3,4-diazatricyclo[6.2.1.02,6]undeca-2(6),4-diene-5-carboxamide?

The InChIKey is FYLPPUYGAONEPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3N5O3/c19-18(20,21)17(4-1-5-17)23-16(27)14-11-8-10-2-3-12(29-10)15(11)26(24-14)13-9-25(28)7-6-22-13/h6-7,9-10,12H,1-5,8H2,(H,23,27).

What are the key properties of 3-(4-oxidopyrazin-4-ium-2-yl)-N-[1-(trifluoromethyl)cyclobutyl]-11-oxa-3,4-diazatricyclo[6.2.1.02,6]undeca-2(6),4-diene-5-carboxamide?

3-(4-oxidopyrazin-4-ium-2-yl)-N-[1-(trifluoromethyl)cyclobutyl]-11-oxa-3,4-diazatricyclo[6.2.1.02,6]undeca-2(6),4-diene-5-carboxamide has a molecular weight of 409.37 g/mol, XLogP of 1.89, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-oxidopyrazin-4-ium-2-yl)-N-[1-(trifluoromethyl)cyclobutyl]-11-oxa-3,4-diazatricyclo[6.2.1.02,6]undeca-2(6),4-diene-5-carboxamide is sourced from PubChem (CID 171406218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).