(11-pyrazin-2-yl-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl)-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid

C20H28F3N5O4 — CID 155864338

IUPAC(11-pyrazin-2-yl-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl)-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid
SMILESO=C(N1CCCC1)N1CCCC2(COCCN(c3cnccn3)C2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H27N5O2.C2HF3O2/c24-17(21-7-1-2-8-21)23-9-3-4-18(14-23)13-22(10-11-25-15-18)16-12-19-5-6-20-16;3-2(4,5)1(6)7/h5-6,12H,1-4,7-11,13-15H2;(H,6,7)
InChIKeyXHIUVVYQIFCHPQ-UHFFFAOYSA-N
MW459.47 g/mol
LogP2.24
Rot. Bonds1

About (11-pyrazin-2-yl-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl)-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid

(11-pyrazin-2-yl-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl)-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid (PubChem CID 155864338) has the molecular formula C20H28F3N5O4 and a molecular weight of 459.47 g/mol. Its IUPAC name is (11-pyrazin-2-yl-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl)-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(11-pyrazin-2-yl-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl)-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid
PubChem CID155864338
Molecular FormulaC20H28F3N5O4
Molecular Weight459.47 g/mol
Exact Mass459.21
IUPAC Name(11-pyrazin-2-yl-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl)-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid
SMILESO=C(N1CCCC1)N1CCCC2(COCCN(c3cnccn3)C2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H27N5O2.C2HF3O2/c24-17(21-7-1-2-8-21)23-9-3-4-18(14-23)13-22(10-11-25-15-18)16-12-19-5-6-20-16;3-2(4,5)1(6)7/h5-6,12H,1-4,7-11,13-15H2;(H,6,7)
InChIKeyXHIUVVYQIFCHPQ-UHFFFAOYSA-N
XLogP2.24
TPSA99.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.47
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Launch Full Analysis

Related Compounds

[(6S)-11-pyrazin-2-yl-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl]-pyrrolidin-1-ylmethanone
CID 97372938
furan-3-yl-(11-pyrazin-2-yl-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl)methanone;2,2,2-trifluoroacetic acid
CID 155837244
11-pyrazin-2-yl-2-(pyridin-3-ylmethyl)-8-oxa-2,11-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid
CID 171697168
11-pyrazin-2-yl-2-(thiophen-2-ylmethyl)-8-oxa-2,11-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid
CID 155841525
pyrazin-2-yl-(11-pyridin-3-yl-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl)methanone;2,2,2-trifluoroacetic acid
CID 155853029
[(6S)-11-pyrazin-2-yl-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl]-thiophen-2-ylmethanone
CID 97372929
(1-methylpyrrol-2-yl)-(11-pyrazin-2-yl-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl)methanone
CID 131654156
[(5S)-2-pyridin-2-yl-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl]-pyrrolidin-1-ylmethanone
CID 97385023
2-phenyl-11-pyrazin-2-yl-8-oxa-2,11-diazaspiro[5.6]dodecane
CID 134070420
(6R)-2-methylsulfonyl-11-pyrazin-2-yl-8-oxa-2,11-diazaspiro[5.6]dodecane
CID 97494819
pyrrolidin-1-yl-[2-(1,3-thiazol-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl]methanone;2,2,2-trifluoroacetic acid
CID 155848604
(6R)-2-benzyl-11-pyrazin-2-yl-8-oxa-2,11-diazaspiro[5.6]dodecane
CID 97494806

Frequently Asked Questions

What is the IUPAC name of (11-pyrazin-2-yl-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl)-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of (11-pyrazin-2-yl-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl)-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid (CID 155864338) is (11-pyrazin-2-yl-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl)-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (11-pyrazin-2-yl-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl)-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for (11-pyrazin-2-yl-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl)-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid is O=C(N1CCCC1)N1CCCC2(COCCN(c3cnccn3)C2)C1.O=C(O)C(F)(F)F.
What is the InChIKey of (11-pyrazin-2-yl-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl)-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid?
The InChIKey is XHIUVVYQIFCHPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N5O2.C2HF3O2/c24-17(21-7-1-2-8-21)23-9-3-4-18(14-23)13-22(10-11-25-15-18)16-12-19-5-6-20-16;3-2(4,5)1(6)7/h5-6,12H,1-4,7-11,13-15H2;(H,6,7).
What are the key properties of (11-pyrazin-2-yl-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl)-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid?
(11-pyrazin-2-yl-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl)-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid has a molecular weight of 459.47 g/mol, XLogP of 2.24, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (11-pyrazin-2-yl-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl)-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155864338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).