(1-methyl-1,9-diazaspiro[5.5]undecan-9-yl)-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid

C17H23F3N4O3 — CID 155836968

IUPAC(1-methyl-1,9-diazaspiro[5.5]undecan-9-yl)-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid
SMILESCN1CCCCC12CCN(C(=O)c1cnccn1)CC2.O=C(O)C(F)(F)F
InChIInChI=1S/C15H22N4O.C2HF3O2/c1-18-9-3-2-4-15(18)5-10-19(11-6-15)14(20)13-12-16-7-8-17-13;3-2(4,5)1(6)7/h7-8,12H,2-6,9-11H2,1H3;(H,6,7)
InChIKeyBMJPHQFHBVXFAT-UHFFFAOYSA-N
MW388.39 g/mol
LogP2.20
Rot. Bonds1

About (1-methyl-1,9-diazaspiro[5.5]undecan-9-yl)-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid

(1-methyl-1,9-diazaspiro[5.5]undecan-9-yl)-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid (PubChem CID 155836968) has the molecular formula C17H23F3N4O3 and a molecular weight of 388.39 g/mol. Its IUPAC name is (1-methyl-1,9-diazaspiro[5.5]undecan-9-yl)-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(1-methyl-1,9-diazaspiro[5.5]undecan-9-yl)-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid
PubChem CID155836968
Molecular FormulaC17H23F3N4O3
Molecular Weight388.39 g/mol
Exact Mass388.17
IUPAC Name(1-methyl-1,9-diazaspiro[5.5]undecan-9-yl)-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid
SMILESCN1CCCCC12CCN(C(=O)c1cnccn1)CC2.O=C(O)C(F)(F)F
InChIInChI=1S/C15H22N4O.C2HF3O2/c1-18-9-3-2-4-15(18)5-10-19(11-6-15)14(20)13-12-16-7-8-17-13;3-2(4,5)1(6)7/h7-8,12H,2-6,9-11H2,1H3;(H,6,7)
InChIKeyBMJPHQFHBVXFAT-UHFFFAOYSA-N
XLogP2.20
TPSA86.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.39
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[7-(pyrazine-2-carbonyl)-1,7-diazaspiro[3.5]nonan-1-yl]ethanone
CID 97412790
(1-methyl-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl)-pyridin-2-ylmethanone;2,2,2-trifluoroacetic acid
CID 171696044
[9-(2-methoxyethyl)-2,9-diazaspiro[5.5]undecan-2-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid
CID 155835644
(3S)-1-methyl-3-phenyl-8-(pyrazine-2-carbonyl)-1,8-diazaspiro[4.5]decan-2-one
CID 97469506
1-methyl-9-(pyridin-2-ylmethyl)-1,9-diazaspiro[5.5]undecane;tris(2,2,2-trifluoroacetic acid)
CID 155846398
pyrazin-2-yl-(8-pyridin-2-yl-2,8-diazaspiro[4.5]decan-2-yl)methanone;2,2,2-trifluoroacetic acid
CID 155827065
[4-methyl-4-(methylamino)piperidin-1-yl]-pyrazin-2-ylmethanone
CID 115304614
(5S)-1-(2-methoxyethyl)-9-(pyrazine-2-carbonyl)-1,9-diazaspiro[4.6]undecan-2-one
CID 97484871
pyridin-2-yl-(1-pyrimidin-2-yl-1,8-diazaspiro[4.5]decan-8-yl)methanone;2,2,2-trifluoroacetic acid
CID 155843116
[3-[furan-2-ylmethyl(methyl)amino]-1-oxa-8-azaspiro[4.5]decan-8-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid
CID 155847839
[9-(cyclohexylmethyl)-2,9-diazaspiro[5.5]undecan-2-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid
CID 155834627
(4-chloro-3-fluorophenyl)-(1-methyl-1,9-diazaspiro[4.6]undecan-9-yl)methanone;2,2,2-trifluoroacetic acid
CID 155867549

Frequently Asked Questions

What is the IUPAC name of (1-methyl-1,9-diazaspiro[5.5]undecan-9-yl)-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of (1-methyl-1,9-diazaspiro[5.5]undecan-9-yl)-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid (CID 155836968) is (1-methyl-1,9-diazaspiro[5.5]undecan-9-yl)-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (1-methyl-1,9-diazaspiro[5.5]undecan-9-yl)-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for (1-methyl-1,9-diazaspiro[5.5]undecan-9-yl)-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid is CN1CCCCC12CCN(C(=O)c1cnccn1)CC2.O=C(O)C(F)(F)F.
What is the InChIKey of (1-methyl-1,9-diazaspiro[5.5]undecan-9-yl)-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid?
The InChIKey is BMJPHQFHBVXFAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N4O.C2HF3O2/c1-18-9-3-2-4-15(18)5-10-19(11-6-15)14(20)13-12-16-7-8-17-13;3-2(4,5)1(6)7/h7-8,12H,2-6,9-11H2,1H3;(H,6,7).
What are the key properties of (1-methyl-1,9-diazaspiro[5.5]undecan-9-yl)-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid?
(1-methyl-1,9-diazaspiro[5.5]undecan-9-yl)-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid has a molecular weight of 388.39 g/mol, XLogP of 2.20, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methyl-1,9-diazaspiro[5.5]undecan-9-yl)-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155836968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).