(6-methyl-3-pyridinyl)-[8-[2-(pyridin-2-ylamino)ethyl]-5-oxa-2-azaspiro[3.4]octan-2-yl]methanone;bis(2,2,2-trifluoroacetic acid)

C24H26F6N4O6 — CID 155863279

About (6-methyl-3-pyridinyl)-[8-[2-(pyridin-2-ylamino)ethyl]-5-oxa-2-azaspiro[3.4]octan-2-yl]methanone;bis(2,2,2-trifluoroacetic acid)

(6-methyl-3-pyridinyl)-[8-[2-(pyridin-2-ylamino)ethyl]-5-oxa-2-azaspiro[3.4]octan-2-yl]methanone;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155863279) has the molecular formula C24H26F6N4O6 and a molecular weight of 580.48 g/mol. Its IUPAC name is (6-methyl-3-pyridinyl)-[8-[2-(pyridin-2-ylamino)ethyl]-5-oxa-2-azaspiro[3.4]octan-2-yl]methanone;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: (6-methyl-3-pyridinyl)-[8-[2-(pyridin-2-ylamino)ethyl]-5-oxa-2-azaspiro[3.4]octan-2-yl]methanone;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 155863279
• Molecular Formula: C24H26F6N4O6
• Molecular Weight: 580.48 g/mol
• Exact Mass: 580.18
• IUPAC Name: (6-methyl-3-pyridinyl)-[8-[2-(pyridin-2-ylamino)ethyl]-5-oxa-2-azaspiro[3.4]octan-2-yl]methanone;bis(2,2,2-trifluoroacetic acid)
• SMILES: Cc1ccc(C(=O)N2CC3(C2)OCCC3CCNc2ccccn2)cn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C20H24N4O2.2C2HF3O2/c1-15-5-6-16(12-23-15)19(25)24-13-20(14-24)17(8-11-26-20)7-10-22-18-4-2-3-9-21-18;2*3-2(4,5)1(6)7/h2-6,9,12,17H,7-8,10-11,13-14H2,1H3,(H,21,22);2*(H,6,7)
• InChIKey: AEEWUFOJSDEZHI-UHFFFAOYSA-N
• XLogP: 3.78
• TPSA: 141.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	580.48
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (6-methyl-3-pyridinyl)-[8-[2-(pyridin-2-ylamino)ethyl]-5-oxa-2-azaspiro[3.4]octan-2-yl]methanone;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of (6-methyl-3-pyridinyl)-[8-[2-(pyridin-2-ylamino)ethyl]-5-oxa-2-azaspiro[3.4]octan-2-yl]methanone;bis(2,2,2-trifluoroacetic acid) (CID 155863279) is (6-methyl-3-pyridinyl)-[8-[2-(pyridin-2-ylamino)ethyl]-5-oxa-2-azaspiro[3.4]octan-2-yl]methanone;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for (6-methyl-3-pyridinyl)-[8-[2-(pyridin-2-ylamino)ethyl]-5-oxa-2-azaspiro[3.4]octan-2-yl]methanone;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for (6-methyl-3-pyridinyl)-[8-[2-(pyridin-2-ylamino)ethyl]-5-oxa-2-azaspiro[3.4]octan-2-yl]methanone;bis(2,2,2-trifluoroacetic acid) is Cc1ccc(C(=O)N2CC3(C2)OCCC3CCNc2ccccn2)cn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of (6-methyl-3-pyridinyl)-[8-[2-(pyridin-2-ylamino)ethyl]-5-oxa-2-azaspiro[3.4]octan-2-yl]methanone;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is AEEWUFOJSDEZHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O2.2C2HF3O2/c1-15-5-6-16(12-23-15)19(25)24-13-20(14-24)17(8-11-26-20)7-10-22-18-4-2-3-9-21-18;2*3-2(4,5)1(6)7/h2-6,9,12,17H,7-8,10-11,13-14H2,1H3,(H,21,22);2*(H,6,7).

What are the key properties of (6-methyl-3-pyridinyl)-[8-[2-(pyridin-2-ylamino)ethyl]-5-oxa-2-azaspiro[3.4]octan-2-yl]methanone;bis(2,2,2-trifluoroacetic acid)?

(6-methyl-3-pyridinyl)-[8-[2-(pyridin-2-ylamino)ethyl]-5-oxa-2-azaspiro[3.4]octan-2-yl]methanone;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 580.48 g/mol, XLogP of 3.78, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (6-methyl-3-pyridinyl)-[8-[2-(pyridin-2-ylamino)ethyl]-5-oxa-2-azaspiro[3.4]octan-2-yl]methanone;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155863279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).