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

C24H25F6N3O7 — CID 155862477

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

(5-methyl-3-pyridinyl)-[8-(2-pyridin-3-yloxyethyl)-5-oxa-2-azaspiro[3.4]octan-2-yl]methanone;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155862477) has the molecular formula C24H25F6N3O7 and a molecular weight of 581.47 g/mol. Its IUPAC name is (5-methyl-3-pyridinyl)-[8-(2-pyridin-3-yloxyethyl)-5-oxa-2-azaspiro[3.4]octan-2-yl]methanone;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: (5-methyl-3-pyridinyl)-[8-(2-pyridin-3-yloxyethyl)-5-oxa-2-azaspiro[3.4]octan-2-yl]methanone;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 155862477
• Molecular Formula: C24H25F6N3O7
• Molecular Weight: 581.47 g/mol
• Exact Mass: 581.16
• IUPAC Name: (5-methyl-3-pyridinyl)-[8-(2-pyridin-3-yloxyethyl)-5-oxa-2-azaspiro[3.4]octan-2-yl]methanone;bis(2,2,2-trifluoroacetic acid)
• SMILES: Cc1cncc(C(=O)N2CC3(C2)OCCC3CCOc2cccnc2)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C20H23N3O3.2C2HF3O2/c1-15-9-16(11-22-10-15)19(24)23-13-20(14-23)17(5-8-26-20)4-7-25-18-3-2-6-21-12-18;2*3-2(4,5)1(6)7/h2-3,6,9-12,17H,4-5,7-8,13-14H2,1H3;2*(H,6,7)
• InChIKey: QTKOTCFZCMFWLK-UHFFFAOYSA-N
• XLogP: 3.75
• TPSA: 139.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	581.47
LogP ≤ 5	3.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of (5-methyl-3-pyridinyl)-[8-(2-pyridin-3-yloxyethyl)-5-oxa-2-azaspiro[3.4]octan-2-yl]methanone;bis(2,2,2-trifluoroacetic acid) (CID 155862477) is (5-methyl-3-pyridinyl)-[8-(2-pyridin-3-yloxyethyl)-5-oxa-2-azaspiro[3.4]octan-2-yl]methanone;bis(2,2,2-trifluoroacetic acid).

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

The canonical SMILES for (5-methyl-3-pyridinyl)-[8-(2-pyridin-3-yloxyethyl)-5-oxa-2-azaspiro[3.4]octan-2-yl]methanone;bis(2,2,2-trifluoroacetic acid) is Cc1cncc(C(=O)N2CC3(C2)OCCC3CCOc2cccnc2)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

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

The InChIKey is QTKOTCFZCMFWLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O3.2C2HF3O2/c1-15-9-16(11-22-10-15)19(24)23-13-20(14-23)17(5-8-26-20)4-7-25-18-3-2-6-21-12-18;2*3-2(4,5)1(6)7/h2-3,6,9-12,17H,4-5,7-8,13-14H2,1H3;2*(H,6,7).

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

(5-methyl-3-pyridinyl)-[8-(2-pyridin-3-yloxyethyl)-5-oxa-2-azaspiro[3.4]octan-2-yl]methanone;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 581.47 g/mol, XLogP of 3.75, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5-methyl-3-pyridinyl)-[8-(2-pyridin-3-yloxyethyl)-5-oxa-2-azaspiro[3.4]octan-2-yl]methanone;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155862477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).