cyclopentyl-(9-pyrazin-2-yl-2,9-diazaspiro[5.5]undecan-2-yl)methanone;2,2,2-trifluoroacetic acid

C21H29F3N4O3 — CID 118742287

IUPACcyclopentyl-(9-pyrazin-2-yl-2,9-diazaspiro[5.5]undecan-2-yl)methanone;2,2,2-trifluoroacetic acid
SMILESO=C(C1CCCC1)N1CCCC2(CCN(c3cnccn3)CC2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H28N4O.C2HF3O2/c24-18(16-4-1-2-5-16)23-11-3-6-19(15-23)7-12-22(13-8-19)17-14-20-9-10-21-17;3-2(4,5)1(6)7/h9-10,14,16H,1-8,11-13,15H2;(H,6,7)
InChIKeyRKOBSXSPRBQEDV-UHFFFAOYSA-N
MW442.48 g/mol
LogP3.51
Rot. Bonds2

About cyclopentyl-(9-pyrazin-2-yl-2,9-diazaspiro[5.5]undecan-2-yl)methanone;2,2,2-trifluoroacetic acid

cyclopentyl-(9-pyrazin-2-yl-2,9-diazaspiro[5.5]undecan-2-yl)methanone;2,2,2-trifluoroacetic acid (PubChem CID 118742287) has the molecular formula C21H29F3N4O3 and a molecular weight of 442.48 g/mol. Its IUPAC name is cyclopentyl-(9-pyrazin-2-yl-2,9-diazaspiro[5.5]undecan-2-yl)methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Namecyclopentyl-(9-pyrazin-2-yl-2,9-diazaspiro[5.5]undecan-2-yl)methanone;2,2,2-trifluoroacetic acid
PubChem CID118742287
Molecular FormulaC21H29F3N4O3
Molecular Weight442.48 g/mol
Exact Mass442.22
IUPAC Namecyclopentyl-(9-pyrazin-2-yl-2,9-diazaspiro[5.5]undecan-2-yl)methanone;2,2,2-trifluoroacetic acid
SMILESO=C(C1CCCC1)N1CCCC2(CCN(c3cnccn3)CC2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H28N4O.C2HF3O2/c24-18(16-4-1-2-5-16)23-11-3-6-19(15-23)7-12-22(13-8-19)17-14-20-9-10-21-17;3-2(4,5)1(6)7/h9-10,14,16H,1-8,11-13,15H2;(H,6,7)
InChIKeyRKOBSXSPRBQEDV-UHFFFAOYSA-N
XLogP3.51
TPSA86.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.48
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

8-[4-(4-Pyrazin-2-ylpiperazin-1-yl)butyl]-8-azaspiro[4.5]decane-7,9-dione
CID 44292629
Cyclopentyl-(9-pyrazin-2-yl-2,9-diazaspiro[5.5]undecan-2-yl)methanone
CID 95042953
Cyclohexyl-(9-pyrazin-2-yl-2,9-diazaspiro[5.5]undecan-2-yl)methanone
CID 97393884
Cyclohexyl-(9-pyrazin-2-yl-2,9-diazaspiro[5.5]undecan-2-yl)methanone;2,2,2-trifluoroacetic acid
CID 118742289
1-[(3aR,7aR)-5-pyrazin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]propan-1-one;2,2,2-trifluoroacetic acid
CID 127023070
1-[(3aR,7aR)-5-pyrazin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]butan-1-one;2,2,2-trifluoroacetic acid
CID 127023071
[(3aR,7aR)-5-pyrazin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-cyclohexylmethanone;2,2,2-trifluoroacetic acid
CID 127023808
[(3aR,7aR)-5-pyrazin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-cyclopentylmethanone;2,2,2-trifluoroacetic acid
CID 127023809
1-[(3aR,7aR)-5-pyrazin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-2-cyclopropylethanone;2,2,2-trifluoroacetic acid
CID 127023859
1-[(3aR,7aR)-5-pyrazin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-3-methylbutan-1-one;2,2,2-trifluoroacetic acid
CID 127023975
Cyclopropyl-(10,10-difluoro-2-pyrazin-2-yl-2,7-diazaspiro[4.5]decan-7-yl)methanone
CID 131638562
cyclopropyl-[(5R)-10,10-difluoro-2-pyrazin-2-yl-2,7-diazaspiro[4.5]decan-7-yl]methanone
CID 97502436

Frequently Asked Questions

What is the IUPAC name of cyclopentyl-(9-pyrazin-2-yl-2,9-diazaspiro[5.5]undecan-2-yl)methanone;2,2,2-trifluoroacetic acid?
The IUPAC name of cyclopentyl-(9-pyrazin-2-yl-2,9-diazaspiro[5.5]undecan-2-yl)methanone;2,2,2-trifluoroacetic acid (CID 118742287) is cyclopentyl-(9-pyrazin-2-yl-2,9-diazaspiro[5.5]undecan-2-yl)methanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for cyclopentyl-(9-pyrazin-2-yl-2,9-diazaspiro[5.5]undecan-2-yl)methanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for cyclopentyl-(9-pyrazin-2-yl-2,9-diazaspiro[5.5]undecan-2-yl)methanone;2,2,2-trifluoroacetic acid is O=C(C1CCCC1)N1CCCC2(CCN(c3cnccn3)CC2)C1.O=C(O)C(F)(F)F.
What is the InChIKey of cyclopentyl-(9-pyrazin-2-yl-2,9-diazaspiro[5.5]undecan-2-yl)methanone;2,2,2-trifluoroacetic acid?
The InChIKey is RKOBSXSPRBQEDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N4O.C2HF3O2/c24-18(16-4-1-2-5-16)23-11-3-6-19(15-23)7-12-22(13-8-19)17-14-20-9-10-21-17;3-2(4,5)1(6)7/h9-10,14,16H,1-8,11-13,15H2;(H,6,7).
What are the key properties of cyclopentyl-(9-pyrazin-2-yl-2,9-diazaspiro[5.5]undecan-2-yl)methanone;2,2,2-trifluoroacetic acid?
cyclopentyl-(9-pyrazin-2-yl-2,9-diazaspiro[5.5]undecan-2-yl)methanone;2,2,2-trifluoroacetic acid has a molecular weight of 442.48 g/mol, XLogP of 3.51, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopentyl-(9-pyrazin-2-yl-2,9-diazaspiro[5.5]undecan-2-yl)methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118742287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).