[2-(3-methyl-2-pyridinyl)-2,7-diazaspiro[3.4]octan-7-yl]-pyridin-3-ylmethanone;bis(2,2,2-trifluoroacetic acid)

C22H22F6N4O5 — CID 155841616

About [2-(3-methyl-2-pyridinyl)-2,7-diazaspiro[3.4]octan-7-yl]-pyridin-3-ylmethanone;bis(2,2,2-trifluoroacetic acid)

[2-(3-methyl-2-pyridinyl)-2,7-diazaspiro[3.4]octan-7-yl]-pyridin-3-ylmethanone;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155841616) has the molecular formula C22H22F6N4O5 and a molecular weight of 536.43 g/mol. Its IUPAC name is [2-(3-methyl-2-pyridinyl)-2,7-diazaspiro[3.4]octan-7-yl]-pyridin-3-ylmethanone;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: [2-(3-methyl-2-pyridinyl)-2,7-diazaspiro[3.4]octan-7-yl]-pyridin-3-ylmethanone;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 155841616
• Molecular Formula: C22H22F6N4O5
• Molecular Weight: 536.43 g/mol
• Exact Mass: 536.15
• IUPAC Name: [2-(3-methyl-2-pyridinyl)-2,7-diazaspiro[3.4]octan-7-yl]-pyridin-3-ylmethanone;bis(2,2,2-trifluoroacetic acid)
• SMILES: Cc1cccnc1N1CC2(CCN(C(=O)c3cccnc3)C2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C18H20N4O.2C2HF3O2/c1-14-4-2-8-20-16(14)22-12-18(13-22)6-9-21(11-18)17(23)15-5-3-7-19-10-15;2*3-2(4,5)1(6)7/h2-5,7-8,10H,6,9,11-13H2,1H3;2*(H,6,7)
• InChIKey: HOIXKDOTHNHNQL-UHFFFAOYSA-N
• XLogP: 3.40
• TPSA: 123.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.43
LogP ≤ 5	3.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [2-(3-methyl-2-pyridinyl)-2,7-diazaspiro[3.4]octan-7-yl]-pyridin-3-ylmethanone;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of [2-(3-methyl-2-pyridinyl)-2,7-diazaspiro[3.4]octan-7-yl]-pyridin-3-ylmethanone;bis(2,2,2-trifluoroacetic acid) (CID 155841616) is [2-(3-methyl-2-pyridinyl)-2,7-diazaspiro[3.4]octan-7-yl]-pyridin-3-ylmethanone;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for [2-(3-methyl-2-pyridinyl)-2,7-diazaspiro[3.4]octan-7-yl]-pyridin-3-ylmethanone;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for [2-(3-methyl-2-pyridinyl)-2,7-diazaspiro[3.4]octan-7-yl]-pyridin-3-ylmethanone;bis(2,2,2-trifluoroacetic acid) is Cc1cccnc1N1CC2(CCN(C(=O)c3cccnc3)C2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of [2-(3-methyl-2-pyridinyl)-2,7-diazaspiro[3.4]octan-7-yl]-pyridin-3-ylmethanone;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is HOIXKDOTHNHNQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O.2C2HF3O2/c1-14-4-2-8-20-16(14)22-12-18(13-22)6-9-21(11-18)17(23)15-5-3-7-19-10-15;2*3-2(4,5)1(6)7/h2-5,7-8,10H,6,9,11-13H2,1H3;2*(H,6,7).

What are the key properties of [2-(3-methyl-2-pyridinyl)-2,7-diazaspiro[3.4]octan-7-yl]-pyridin-3-ylmethanone;bis(2,2,2-trifluoroacetic acid)?

[2-(3-methyl-2-pyridinyl)-2,7-diazaspiro[3.4]octan-7-yl]-pyridin-3-ylmethanone;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 536.43 g/mol, XLogP of 3.40, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(3-methyl-2-pyridinyl)-2,7-diazaspiro[3.4]octan-7-yl]-pyridin-3-ylmethanone;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155841616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).