N-[2-[2-(3-cyanobenzoyl)-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid

C24H23F3N4O5 — CID 155860871

About N-[2-[2-(3-cyanobenzoyl)-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid

N-[2-[2-(3-cyanobenzoyl)-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 155860871) has the molecular formula C24H23F3N4O5 and a molecular weight of 504.47 g/mol. Its IUPAC name is N-[2-[2-(3-cyanobenzoyl)-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: N-[2-[2-(3-cyanobenzoyl)-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid
• PubChem CID: 155860871
• Molecular Formula: C24H23F3N4O5
• Molecular Weight: 504.47 g/mol
• Exact Mass: 504.16
• IUPAC Name: N-[2-[2-(3-cyanobenzoyl)-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid
• SMILES: N#Cc1cccc(C(=O)N2CC3(C2)OCCC3CCNC(=O)c2cccnc2)c1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C22H22N4O3.C2HF3O2/c23-12-16-3-1-4-17(11-16)21(28)26-14-22(15-26)19(7-10-29-22)6-9-25-20(27)18-5-2-8-24-13-18;3-2(4,5)1(6)7/h1-5,8,11,13,19H,6-7,9-10,14-15H2,(H,25,27);(H,6,7)
• InChIKey: SGXYHLKQXQXIEP-UHFFFAOYSA-N
• XLogP: 2.64
• TPSA: 132.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.47
LogP ≤ 5	2.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(3-cyanobenzoyl)-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid?

The IUPAC name of N-[2-[2-(3-cyanobenzoyl)-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid (CID 155860871) is N-[2-[2-(3-cyanobenzoyl)-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for N-[2-[2-(3-cyanobenzoyl)-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for N-[2-[2-(3-cyanobenzoyl)-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid is N#Cc1cccc(C(=O)N2CC3(C2)OCCC3CCNC(=O)c2cccnc2)c1.O=C(O)C(F)(F)F.

What is the InChIKey of N-[2-[2-(3-cyanobenzoyl)-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid?

The InChIKey is SGXYHLKQXQXIEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O3.C2HF3O2/c23-12-16-3-1-4-17(11-16)21(28)26-14-22(15-26)19(7-10-29-22)6-9-25-20(27)18-5-2-8-24-13-18;3-2(4,5)1(6)7/h1-5,8,11,13,19H,6-7,9-10,14-15H2,(H,25,27);(H,6,7).

What are the key properties of N-[2-[2-(3-cyanobenzoyl)-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid?

N-[2-[2-(3-cyanobenzoyl)-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 504.47 g/mol, XLogP of 2.64, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-(3-cyanobenzoyl)-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155860871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).