(8-pyrazin-2-yl-1-oxa-4,8-diazaspiro[5.5]undecan-4-yl)-pyridin-4-ylmethanone;2,2,2-trifluoroacetic acid

C20H22F3N5O4 — CID 171697195

IUPAC(8-pyrazin-2-yl-1-oxa-4,8-diazaspiro[5.5]undecan-4-yl)-pyridin-4-ylmethanone;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(c1ccncc1)N1CCOC2(CCCN(c3cnccn3)C2)C1
InChIInChI=1S/C18H21N5O2.C2HF3O2/c24-17(15-2-5-19-6-3-15)23-10-11-25-18(14-23)4-1-9-22(13-18)16-12-20-7-8-21-16;3-2(4,5)1(6)7/h2-3,5-8,12H,1,4,9-11,13-14H2;(H,6,7)
InChIKeyNPNVJGASDOXMNI-UHFFFAOYSA-N
MW453.42 g/mol
LogP2.02
Rot. Bonds2

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

(8-pyrazin-2-yl-1-oxa-4,8-diazaspiro[5.5]undecan-4-yl)-pyridin-4-ylmethanone;2,2,2-trifluoroacetic acid (PubChem CID 171697195) has the molecular formula C20H22F3N5O4 and a molecular weight of 453.42 g/mol. Its IUPAC name is (8-pyrazin-2-yl-1-oxa-4,8-diazaspiro[5.5]undecan-4-yl)-pyridin-4-ylmethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(8-pyrazin-2-yl-1-oxa-4,8-diazaspiro[5.5]undecan-4-yl)-pyridin-4-ylmethanone;2,2,2-trifluoroacetic acid
PubChem CID171697195
Molecular FormulaC20H22F3N5O4
Molecular Weight453.42 g/mol
Exact Mass453.16
IUPAC Name(8-pyrazin-2-yl-1-oxa-4,8-diazaspiro[5.5]undecan-4-yl)-pyridin-4-ylmethanone;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(c1ccncc1)N1CCOC2(CCCN(c3cnccn3)C2)C1
InChIInChI=1S/C18H21N5O2.C2HF3O2/c24-17(15-2-5-19-6-3-15)23-10-11-25-18(14-23)4-1-9-22(13-18)16-12-20-7-8-21-16;3-2(4,5)1(6)7/h2-3,5-8,12H,1,4,9-11,13-14H2;(H,6,7)
InChIKeyNPNVJGASDOXMNI-UHFFFAOYSA-N
XLogP2.02
TPSA108.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.42
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (8-pyrazin-2-yl-1-oxa-4,8-diazaspiro[5.5]undecan-4-yl)-pyridin-4-ylmethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of (8-pyrazin-2-yl-1-oxa-4,8-diazaspiro[5.5]undecan-4-yl)-pyridin-4-ylmethanone;2,2,2-trifluoroacetic acid (CID 171697195) is (8-pyrazin-2-yl-1-oxa-4,8-diazaspiro[5.5]undecan-4-yl)-pyridin-4-ylmethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (8-pyrazin-2-yl-1-oxa-4,8-diazaspiro[5.5]undecan-4-yl)-pyridin-4-ylmethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for (8-pyrazin-2-yl-1-oxa-4,8-diazaspiro[5.5]undecan-4-yl)-pyridin-4-ylmethanone;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(c1ccncc1)N1CCOC2(CCCN(c3cnccn3)C2)C1.
What is the InChIKey of (8-pyrazin-2-yl-1-oxa-4,8-diazaspiro[5.5]undecan-4-yl)-pyridin-4-ylmethanone;2,2,2-trifluoroacetic acid?
The InChIKey is NPNVJGASDOXMNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O2.C2HF3O2/c24-17(15-2-5-19-6-3-15)23-10-11-25-18(14-23)4-1-9-22(13-18)16-12-20-7-8-21-16;3-2(4,5)1(6)7/h2-3,5-8,12H,1,4,9-11,13-14H2;(H,6,7).
What are the key properties of (8-pyrazin-2-yl-1-oxa-4,8-diazaspiro[5.5]undecan-4-yl)-pyridin-4-ylmethanone;2,2,2-trifluoroacetic acid?
(8-pyrazin-2-yl-1-oxa-4,8-diazaspiro[5.5]undecan-4-yl)-pyridin-4-ylmethanone;2,2,2-trifluoroacetic acid has a molecular weight of 453.42 g/mol, XLogP of 2.02, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (8-pyrazin-2-yl-1-oxa-4,8-diazaspiro[5.5]undecan-4-yl)-pyridin-4-ylmethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 171697195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).