pyridin-3-yl-[2-(pyridin-4-ylmethyl)-2,7-diazaspiro[4.5]decan-7-yl]methanone;tris(2,2,2-trifluoroacetic acid)

C26H27F9N4O7 — CID 171672638

About pyridin-3-yl-[2-(pyridin-4-ylmethyl)-2,7-diazaspiro[4.5]decan-7-yl]methanone;tris(2,2,2-trifluoroacetic acid)

pyridin-3-yl-[2-(pyridin-4-ylmethyl)-2,7-diazaspiro[4.5]decan-7-yl]methanone;tris(2,2,2-trifluoroacetic acid) (PubChem CID 171672638) has the molecular formula C26H27F9N4O7 and a molecular weight of 678.51 g/mol. Its IUPAC name is pyridin-3-yl-[2-(pyridin-4-ylmethyl)-2,7-diazaspiro[4.5]decan-7-yl]methanone;tris(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: pyridin-3-yl-[2-(pyridin-4-ylmethyl)-2,7-diazaspiro[4.5]decan-7-yl]methanone;tris(2,2,2-trifluoroacetic acid)
• PubChem CID: 171672638
• Molecular Formula: C26H27F9N4O7
• Molecular Weight: 678.51 g/mol
• Exact Mass: 678.17
• IUPAC Name: pyridin-3-yl-[2-(pyridin-4-ylmethyl)-2,7-diazaspiro[4.5]decan-7-yl]methanone;tris(2,2,2-trifluoroacetic acid)
• SMILES: O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(c1cccnc1)N1CCCC2(CCN(Cc3ccncc3)C2)C1
• InChI: InChI=1S/C20H24N4O.3C2HF3O2/c25-19(18-3-1-8-22-13-18)24-11-2-6-20(16-24)7-12-23(15-20)14-17-4-9-21-10-5-17;3*3-2(4,5)1(6)7/h1,3-5,8-10,13H,2,6-7,11-12,14-16H2;3*(H,6,7)
• InChIKey: JJFCWCVTQGLFSP-UHFFFAOYSA-N
• XLogP: 4.50
• TPSA: 161.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	678.51
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of pyridin-3-yl-[2-(pyridin-4-ylmethyl)-2,7-diazaspiro[4.5]decan-7-yl]methanone;tris(2,2,2-trifluoroacetic acid)?

The IUPAC name of pyridin-3-yl-[2-(pyridin-4-ylmethyl)-2,7-diazaspiro[4.5]decan-7-yl]methanone;tris(2,2,2-trifluoroacetic acid) (CID 171672638) is pyridin-3-yl-[2-(pyridin-4-ylmethyl)-2,7-diazaspiro[4.5]decan-7-yl]methanone;tris(2,2,2-trifluoroacetic acid).

What is the SMILES notation for pyridin-3-yl-[2-(pyridin-4-ylmethyl)-2,7-diazaspiro[4.5]decan-7-yl]methanone;tris(2,2,2-trifluoroacetic acid)?

The canonical SMILES for pyridin-3-yl-[2-(pyridin-4-ylmethyl)-2,7-diazaspiro[4.5]decan-7-yl]methanone;tris(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(c1cccnc1)N1CCCC2(CCN(Cc3ccncc3)C2)C1.

What is the InChIKey of pyridin-3-yl-[2-(pyridin-4-ylmethyl)-2,7-diazaspiro[4.5]decan-7-yl]methanone;tris(2,2,2-trifluoroacetic acid)?

The InChIKey is JJFCWCVTQGLFSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O.3C2HF3O2/c25-19(18-3-1-8-22-13-18)24-11-2-6-20(16-24)7-12-23(15-20)14-17-4-9-21-10-5-17;3*3-2(4,5)1(6)7/h1,3-5,8-10,13H,2,6-7,11-12,14-16H2;3*(H,6,7).

What are the key properties of pyridin-3-yl-[2-(pyridin-4-ylmethyl)-2,7-diazaspiro[4.5]decan-7-yl]methanone;tris(2,2,2-trifluoroacetic acid)?

pyridin-3-yl-[2-(pyridin-4-ylmethyl)-2,7-diazaspiro[4.5]decan-7-yl]methanone;tris(2,2,2-trifluoroacetic acid) has a molecular weight of 678.51 g/mol, XLogP of 4.50, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for pyridin-3-yl-[2-(pyridin-4-ylmethyl)-2,7-diazaspiro[4.5]decan-7-yl]methanone;tris(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 171672638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).