N-[2-[2-(1-fluorocyclobutanecarbonyl)-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid

C21H25F4N3O5 — CID 155860852

About N-[2-[2-(1-fluorocyclobutanecarbonyl)-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid

N-[2-[2-(1-fluorocyclobutanecarbonyl)-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 155860852) has the molecular formula C21H25F4N3O5 and a molecular weight of 475.44 g/mol. Its IUPAC name is N-[2-[2-(1-fluorocyclobutanecarbonyl)-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: N-[2-[2-(1-fluorocyclobutanecarbonyl)-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid
• PubChem CID: 155860852
• Molecular Formula: C21H25F4N3O5
• Molecular Weight: 475.44 g/mol
• Exact Mass: 475.17
• IUPAC Name: N-[2-[2-(1-fluorocyclobutanecarbonyl)-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid
• SMILES: O=C(NCCC1CCOC12CN(C(=O)C1(F)CCC1)C2)c1ccncc1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C19H24FN3O3.C2HF3O2/c20-18(6-1-7-18)17(25)23-12-19(13-23)15(5-11-26-19)4-10-22-16(24)14-2-8-21-9-3-14;3-2(4,5)1(6)7/h2-3,8-9,15H,1,4-7,10-13H2,(H,22,24);(H,6,7)
• InChIKey: OPGYNUSPSFYKOS-UHFFFAOYSA-N
• XLogP: 2.34
• TPSA: 108.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	475.44
LogP ≤ 5	2.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(1-fluorocyclobutanecarbonyl)-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid?

The IUPAC name of N-[2-[2-(1-fluorocyclobutanecarbonyl)-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid (CID 155860852) is N-[2-[2-(1-fluorocyclobutanecarbonyl)-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for N-[2-[2-(1-fluorocyclobutanecarbonyl)-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for N-[2-[2-(1-fluorocyclobutanecarbonyl)-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid is O=C(NCCC1CCOC12CN(C(=O)C1(F)CCC1)C2)c1ccncc1.O=C(O)C(F)(F)F.

What is the InChIKey of N-[2-[2-(1-fluorocyclobutanecarbonyl)-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid?

The InChIKey is OPGYNUSPSFYKOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24FN3O3.C2HF3O2/c20-18(6-1-7-18)17(25)23-12-19(13-23)15(5-11-26-19)4-10-22-16(24)14-2-8-21-9-3-14;3-2(4,5)1(6)7/h2-3,8-9,15H,1,4-7,10-13H2,(H,22,24);(H,6,7).

What are the key properties of N-[2-[2-(1-fluorocyclobutanecarbonyl)-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid?

N-[2-[2-(1-fluorocyclobutanecarbonyl)-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 475.44 g/mol, XLogP of 2.34, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-(1-fluorocyclobutanecarbonyl)-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155860852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).