2-[(5-methylpyrazin-2-yl)methyl]-9-(3,3,3-trifluoropropanoyl)-2,9-diazaspiro[5.5]undecan-3-one

C18H23F3N4O2 — CID 72843660

IUPAC2-[(5-methylpyrazin-2-yl)methyl]-9-(3,3,3-trifluoropropanoyl)-2,9-diazaspiro[5.5]undecan-3-one
SMILESCc1cnc(CN2CC3(CCC2=O)CCN(C(=O)CC(F)(F)F)CC3)cn1
InChIInChI=1S/C18H23F3N4O2/c1-13-9-23-14(10-22-13)11-25-12-17(3-2-15(25)26)4-6-24(7-5-17)16(27)8-18(19,20)21/h9-10H,2-8,11-12H2,1H3
InChIKeyXSCIWHHIVJBBPL-UHFFFAOYSA-N
MW384.40 g/mol
LogP2.47
Rot. Bonds3

About 2-[(5-methylpyrazin-2-yl)methyl]-9-(3,3,3-trifluoropropanoyl)-2,9-diazaspiro[5.5]undecan-3-one

2-[(5-methylpyrazin-2-yl)methyl]-9-(3,3,3-trifluoropropanoyl)-2,9-diazaspiro[5.5]undecan-3-one (PubChem CID 72843660) has the molecular formula C18H23F3N4O2 and a molecular weight of 384.40 g/mol. Its IUPAC name is 2-[(5-methylpyrazin-2-yl)methyl]-9-(3,3,3-trifluoropropanoyl)-2,9-diazaspiro[5.5]undecan-3-one.

Molecular Properties

Compound Name2-[(5-methylpyrazin-2-yl)methyl]-9-(3,3,3-trifluoropropanoyl)-2,9-diazaspiro[5.5]undecan-3-one
PubChem CID72843660
Molecular FormulaC18H23F3N4O2
Molecular Weight384.40 g/mol
Exact Mass384.18
IUPAC Name2-[(5-methylpyrazin-2-yl)methyl]-9-(3,3,3-trifluoropropanoyl)-2,9-diazaspiro[5.5]undecan-3-one
SMILESCc1cnc(CN2CC3(CCC2=O)CCN(C(=O)CC(F)(F)F)CC3)cn1
InChIInChI=1S/C18H23F3N4O2/c1-13-9-23-14(10-22-13)11-25-12-17(3-2-15(25)26)4-6-24(7-5-17)16(27)8-18(19,20)21/h9-10H,2-8,11-12H2,1H3
InChIKeyXSCIWHHIVJBBPL-UHFFFAOYSA-N
XLogP2.47
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.40
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

9-(3-cyclopentylpropanoyl)-2-[(5-methylpyrazin-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
CID 72850711
9-(2-hydroxy-4-methylpentanoyl)-2-[(5-methylpyrazin-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
CID 72898064
9-(2-ethoxypropanoyl)-2-[(5-methylpyrazin-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
CID 72906516
9-[(2R)-2-methoxybutanoyl]-2-[(5-methylpyrazin-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
CID 97144835
2-[(5-methylpyrazin-2-yl)methyl]-9-(4-methylpyridine-3-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one
CID 72862601
9-[(2S)-2-aminopentanoyl]-2-[(5-methylpyrazin-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one;hydrochloride
CID 154898184
9-(1,2-dimethylpyrrole-3-carbonyl)-2-[(5-methylpyrazin-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
CID 72840790
9-[(2R)-2-methyloxolane-2-carbonyl]-2-[(5-methylpyrazin-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
CID 97127931
9-[(2S)-2-methyloxolane-2-carbonyl]-2-[(5-methylpyrazin-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
CID 97127930
9-(2-hydroxypropyl)-2-[(5-methylpyrazin-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
CID 70720020
9-[(2S)-2-hydroxypropyl]-2-[(5-methylpyrazin-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
CID 97117283
2-[(5-methylpyrazin-2-yl)methyl]-8-(2-methylsulfanylacetyl)-2,8-diazaspiro[5.5]undecan-3-one
CID 72901535

Frequently Asked Questions

What is the IUPAC name of 2-[(5-methylpyrazin-2-yl)methyl]-9-(3,3,3-trifluoropropanoyl)-2,9-diazaspiro[5.5]undecan-3-one?
The IUPAC name of 2-[(5-methylpyrazin-2-yl)methyl]-9-(3,3,3-trifluoropropanoyl)-2,9-diazaspiro[5.5]undecan-3-one (CID 72843660) is 2-[(5-methylpyrazin-2-yl)methyl]-9-(3,3,3-trifluoropropanoyl)-2,9-diazaspiro[5.5]undecan-3-one.
What is the SMILES notation for 2-[(5-methylpyrazin-2-yl)methyl]-9-(3,3,3-trifluoropropanoyl)-2,9-diazaspiro[5.5]undecan-3-one?
The canonical SMILES for 2-[(5-methylpyrazin-2-yl)methyl]-9-(3,3,3-trifluoropropanoyl)-2,9-diazaspiro[5.5]undecan-3-one is Cc1cnc(CN2CC3(CCC2=O)CCN(C(=O)CC(F)(F)F)CC3)cn1.
What is the InChIKey of 2-[(5-methylpyrazin-2-yl)methyl]-9-(3,3,3-trifluoropropanoyl)-2,9-diazaspiro[5.5]undecan-3-one?
The InChIKey is XSCIWHHIVJBBPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23F3N4O2/c1-13-9-23-14(10-22-13)11-25-12-17(3-2-15(25)26)4-6-24(7-5-17)16(27)8-18(19,20)21/h9-10H,2-8,11-12H2,1H3.
What are the key properties of 2-[(5-methylpyrazin-2-yl)methyl]-9-(3,3,3-trifluoropropanoyl)-2,9-diazaspiro[5.5]undecan-3-one?
2-[(5-methylpyrazin-2-yl)methyl]-9-(3,3,3-trifluoropropanoyl)-2,9-diazaspiro[5.5]undecan-3-one has a molecular weight of 384.40 g/mol, XLogP of 2.47, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-methylpyrazin-2-yl)methyl]-9-(3,3,3-trifluoropropanoyl)-2,9-diazaspiro[5.5]undecan-3-one is sourced from PubChem (CID 72843660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).