8-pyrazin-2-yl-4-(pyridin-3-ylmethyl)-1-oxa-4,8-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid

C20H24F3N5O3 — CID 171693195

About 8-pyrazin-2-yl-4-(pyridin-3-ylmethyl)-1-oxa-4,8-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid

8-pyrazin-2-yl-4-(pyridin-3-ylmethyl)-1-oxa-4,8-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid (PubChem CID 171693195) has the molecular formula C20H24F3N5O3 and a molecular weight of 439.44 g/mol. Its IUPAC name is 8-pyrazin-2-yl-4-(pyridin-3-ylmethyl)-1-oxa-4,8-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 8-pyrazin-2-yl-4-(pyridin-3-ylmethyl)-1-oxa-4,8-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid
• PubChem CID: 171693195
• Molecular Formula: C20H24F3N5O3
• Molecular Weight: 439.44 g/mol
• Exact Mass: 439.18
• IUPAC Name: 8-pyrazin-2-yl-4-(pyridin-3-ylmethyl)-1-oxa-4,8-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid
• SMILES: O=C(O)C(F)(F)F.c1cncc(CN2CCOC3(CCCN(c4cnccn4)C3)C2)c1
• InChI: InChI=1S/C18H23N5O.C2HF3O2/c1-3-16(11-19-5-1)13-22-9-10-24-18(14-22)4-2-8-23(15-18)17-12-20-6-7-21-17;3-2(4,5)1(6)7/h1,3,5-7,11-12H,2,4,8-10,13-15H2;(H,6,7)
• InChIKey: LSPPNHBGBWILMN-UHFFFAOYSA-N
• XLogP: 2.38
• TPSA: 91.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	439.44
LogP ≤ 5	2.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 8-pyrazin-2-yl-4-(pyridin-3-ylmethyl)-1-oxa-4,8-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid?

The IUPAC name of 8-pyrazin-2-yl-4-(pyridin-3-ylmethyl)-1-oxa-4,8-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid (CID 171693195) is 8-pyrazin-2-yl-4-(pyridin-3-ylmethyl)-1-oxa-4,8-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 8-pyrazin-2-yl-4-(pyridin-3-ylmethyl)-1-oxa-4,8-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid?

The canonical SMILES for 8-pyrazin-2-yl-4-(pyridin-3-ylmethyl)-1-oxa-4,8-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.c1cncc(CN2CCOC3(CCCN(c4cnccn4)C3)C2)c1.

What is the InChIKey of 8-pyrazin-2-yl-4-(pyridin-3-ylmethyl)-1-oxa-4,8-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid?

The InChIKey is LSPPNHBGBWILMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5O.C2HF3O2/c1-3-16(11-19-5-1)13-22-9-10-24-18(14-22)4-2-8-23(15-18)17-12-20-6-7-21-17;3-2(4,5)1(6)7/h1,3,5-7,11-12H,2,4,8-10,13-15H2;(H,6,7).

What are the key properties of 8-pyrazin-2-yl-4-(pyridin-3-ylmethyl)-1-oxa-4,8-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid?

8-pyrazin-2-yl-4-(pyridin-3-ylmethyl)-1-oxa-4,8-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid has a molecular weight of 439.44 g/mol, XLogP of 2.38, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 8-pyrazin-2-yl-4-(pyridin-3-ylmethyl)-1-oxa-4,8-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 171693195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).