11-pyrazin-2-yl-2-(pyridin-3-ylmethyl)-8-oxa-2,11-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid

C21H26F3N5O3 — CID 171697168

About 11-pyrazin-2-yl-2-(pyridin-3-ylmethyl)-8-oxa-2,11-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid

11-pyrazin-2-yl-2-(pyridin-3-ylmethyl)-8-oxa-2,11-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid (PubChem CID 171697168) has the molecular formula C21H26F3N5O3 and a molecular weight of 453.47 g/mol. Its IUPAC name is 11-pyrazin-2-yl-2-(pyridin-3-ylmethyl)-8-oxa-2,11-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 11-pyrazin-2-yl-2-(pyridin-3-ylmethyl)-8-oxa-2,11-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid
• PubChem CID: 171697168
• Molecular Formula: C21H26F3N5O3
• Molecular Weight: 453.47 g/mol
• Exact Mass: 453.20
• IUPAC Name: 11-pyrazin-2-yl-2-(pyridin-3-ylmethyl)-8-oxa-2,11-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid
• SMILES: O=C(O)C(F)(F)F.c1cncc(CN2CCCC3(COCCN(c4cnccn4)C3)C2)c1
• InChI: InChI=1S/C19H25N5O.C2HF3O2/c1-3-17(11-20-5-1)13-23-8-2-4-19(14-23)15-24(9-10-25-16-19)18-12-21-6-7-22-18;3-2(4,5)1(6)7/h1,3,5-7,11-12H,2,4,8-10,13-16H2;(H,6,7)
• InChIKey: LWUUXHBVVDYGRM-UHFFFAOYSA-N
• XLogP: 2.62
• TPSA: 91.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	453.47
LogP ≤ 5	2.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 11-pyrazin-2-yl-2-(pyridin-3-ylmethyl)-8-oxa-2,11-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid?

The IUPAC name of 11-pyrazin-2-yl-2-(pyridin-3-ylmethyl)-8-oxa-2,11-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid (CID 171697168) is 11-pyrazin-2-yl-2-(pyridin-3-ylmethyl)-8-oxa-2,11-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 11-pyrazin-2-yl-2-(pyridin-3-ylmethyl)-8-oxa-2,11-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid?

The canonical SMILES for 11-pyrazin-2-yl-2-(pyridin-3-ylmethyl)-8-oxa-2,11-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.c1cncc(CN2CCCC3(COCCN(c4cnccn4)C3)C2)c1.

What is the InChIKey of 11-pyrazin-2-yl-2-(pyridin-3-ylmethyl)-8-oxa-2,11-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid?

The InChIKey is LWUUXHBVVDYGRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N5O.C2HF3O2/c1-3-17(11-20-5-1)13-23-8-2-4-19(14-23)15-24(9-10-25-16-19)18-12-21-6-7-22-18;3-2(4,5)1(6)7/h1,3,5-7,11-12H,2,4,8-10,13-16H2;(H,6,7).

What are the key properties of 11-pyrazin-2-yl-2-(pyridin-3-ylmethyl)-8-oxa-2,11-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid?

11-pyrazin-2-yl-2-(pyridin-3-ylmethyl)-8-oxa-2,11-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid has a molecular weight of 453.47 g/mol, XLogP of 2.62, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 11-pyrazin-2-yl-2-(pyridin-3-ylmethyl)-8-oxa-2,11-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 171697168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).