pyrazin-2-yl-(11-pyrimidin-2-yl-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl)methanone;2,2,2-trifluoroacetic acid

C20H23F3N6O4 — CID 155855445

IUPACpyrazin-2-yl-(11-pyrimidin-2-yl-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl)methanone;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(c1cnccn1)N1CCCC2(COCCN(c3ncccn3)C2)C1
InChIInChI=1S/C18H22N6O2.C2HF3O2/c25-16(15-11-19-6-7-20-15)23-8-1-3-18(12-23)13-24(9-10-26-14-18)17-21-4-2-5-22-17;3-2(4,5)1(6)7/h2,4-7,11H,1,3,8-10,12-14H2;(H,6,7)
InChIKeyNTCRDVAMLKZOAH-UHFFFAOYSA-N
MW468.44 g/mol
LogP1.66
Rot. Bonds2

About pyrazin-2-yl-(11-pyrimidin-2-yl-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl)methanone;2,2,2-trifluoroacetic acid

pyrazin-2-yl-(11-pyrimidin-2-yl-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl)methanone;2,2,2-trifluoroacetic acid (PubChem CID 155855445) has the molecular formula C20H23F3N6O4 and a molecular weight of 468.44 g/mol. Its IUPAC name is pyrazin-2-yl-(11-pyrimidin-2-yl-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl)methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Namepyrazin-2-yl-(11-pyrimidin-2-yl-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl)methanone;2,2,2-trifluoroacetic acid
PubChem CID155855445
Molecular FormulaC20H23F3N6O4
Molecular Weight468.44 g/mol
Exact Mass468.17
IUPAC Namepyrazin-2-yl-(11-pyrimidin-2-yl-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl)methanone;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(c1cnccn1)N1CCCC2(COCCN(c3ncccn3)C2)C1
InChIInChI=1S/C18H22N6O2.C2HF3O2/c25-16(15-11-19-6-7-20-15)23-8-1-3-18(12-23)13-24(9-10-26-14-18)17-21-4-2-5-22-17;3-2(4,5)1(6)7/h2,4-7,11H,1,3,8-10,12-14H2;(H,6,7)
InChIKeyNTCRDVAMLKZOAH-UHFFFAOYSA-N
XLogP1.66
TPSA121.64 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.44
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of pyrazin-2-yl-(11-pyrimidin-2-yl-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl)methanone;2,2,2-trifluoroacetic acid?
The IUPAC name of pyrazin-2-yl-(11-pyrimidin-2-yl-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl)methanone;2,2,2-trifluoroacetic acid (CID 155855445) is pyrazin-2-yl-(11-pyrimidin-2-yl-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl)methanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for pyrazin-2-yl-(11-pyrimidin-2-yl-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl)methanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for pyrazin-2-yl-(11-pyrimidin-2-yl-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl)methanone;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(c1cnccn1)N1CCCC2(COCCN(c3ncccn3)C2)C1.
What is the InChIKey of pyrazin-2-yl-(11-pyrimidin-2-yl-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl)methanone;2,2,2-trifluoroacetic acid?
The InChIKey is NTCRDVAMLKZOAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N6O2.C2HF3O2/c25-16(15-11-19-6-7-20-15)23-8-1-3-18(12-23)13-24(9-10-26-14-18)17-21-4-2-5-22-17;3-2(4,5)1(6)7/h2,4-7,11H,1,3,8-10,12-14H2;(H,6,7).
What are the key properties of pyrazin-2-yl-(11-pyrimidin-2-yl-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl)methanone;2,2,2-trifluoroacetic acid?
pyrazin-2-yl-(11-pyrimidin-2-yl-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl)methanone;2,2,2-trifluoroacetic acid has a molecular weight of 468.44 g/mol, XLogP of 1.66, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for pyrazin-2-yl-(11-pyrimidin-2-yl-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl)methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155855445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).