2-(1-fluorocyclobutanecarbonyl)-6-methyl-9-(1-methylpyrazol-4-yl)-2,6,9-triazaspiro[4.5]decan-8-one

C17H24FN5O2 — CID 131679945

IUPAC2-(1-fluorocyclobutanecarbonyl)-6-methyl-9-(1-methylpyrazol-4-yl)-2,6,9-triazaspiro[4.5]decan-8-one
SMILESCN1CC(=O)N(c2cnn(C)c2)CC12CCN(C(=O)C1(F)CCC1)C2
InChIInChI=1S/C17H24FN5O2/c1-20-10-14(24)23(13-8-19-21(2)9-13)12-16(20)6-7-22(11-16)15(25)17(18)4-3-5-17/h8-9H,3-7,10-12H2,1-2H3
InChIKeyZHLCRVRAWJBQJW-UHFFFAOYSA-N
MW349.41 g/mol
LogP0.56
Rot. Bonds2

About 2-(1-fluorocyclobutanecarbonyl)-6-methyl-9-(1-methylpyrazol-4-yl)-2,6,9-triazaspiro[4.5]decan-8-one

2-(1-fluorocyclobutanecarbonyl)-6-methyl-9-(1-methylpyrazol-4-yl)-2,6,9-triazaspiro[4.5]decan-8-one (PubChem CID 131679945) has the molecular formula C17H24FN5O2 and a molecular weight of 349.41 g/mol. Its IUPAC name is 2-(1-fluorocyclobutanecarbonyl)-6-methyl-9-(1-methylpyrazol-4-yl)-2,6,9-triazaspiro[4.5]decan-8-one.

Molecular Properties

Compound Name2-(1-fluorocyclobutanecarbonyl)-6-methyl-9-(1-methylpyrazol-4-yl)-2,6,9-triazaspiro[4.5]decan-8-one
PubChem CID131679945
Molecular FormulaC17H24FN5O2
Molecular Weight349.41 g/mol
Exact Mass349.19
IUPAC Name2-(1-fluorocyclobutanecarbonyl)-6-methyl-9-(1-methylpyrazol-4-yl)-2,6,9-triazaspiro[4.5]decan-8-one
SMILESCN1CC(=O)N(c2cnn(C)c2)CC12CCN(C(=O)C1(F)CCC1)C2
InChIInChI=1S/C17H24FN5O2/c1-20-10-14(24)23(13-8-19-21(2)9-13)12-16(20)6-7-22(11-16)15(25)17(18)4-3-5-17/h8-9H,3-7,10-12H2,1-2H3
InChIKeyZHLCRVRAWJBQJW-UHFFFAOYSA-N
XLogP0.56
TPSA61.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.41
LogP ≤ 50.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(1-fluorocyclobutanecarbonyl)-6-methyl-9-(1-methylpyrazol-4-yl)-2,6,9-triazaspiro[4.5]decan-8-one?
The IUPAC name of 2-(1-fluorocyclobutanecarbonyl)-6-methyl-9-(1-methylpyrazol-4-yl)-2,6,9-triazaspiro[4.5]decan-8-one (CID 131679945) is 2-(1-fluorocyclobutanecarbonyl)-6-methyl-9-(1-methylpyrazol-4-yl)-2,6,9-triazaspiro[4.5]decan-8-one.
What is the SMILES notation for 2-(1-fluorocyclobutanecarbonyl)-6-methyl-9-(1-methylpyrazol-4-yl)-2,6,9-triazaspiro[4.5]decan-8-one?
The canonical SMILES for 2-(1-fluorocyclobutanecarbonyl)-6-methyl-9-(1-methylpyrazol-4-yl)-2,6,9-triazaspiro[4.5]decan-8-one is CN1CC(=O)N(c2cnn(C)c2)CC12CCN(C(=O)C1(F)CCC1)C2.
What is the InChIKey of 2-(1-fluorocyclobutanecarbonyl)-6-methyl-9-(1-methylpyrazol-4-yl)-2,6,9-triazaspiro[4.5]decan-8-one?
The InChIKey is ZHLCRVRAWJBQJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24FN5O2/c1-20-10-14(24)23(13-8-19-21(2)9-13)12-16(20)6-7-22(11-16)15(25)17(18)4-3-5-17/h8-9H,3-7,10-12H2,1-2H3.
What are the key properties of 2-(1-fluorocyclobutanecarbonyl)-6-methyl-9-(1-methylpyrazol-4-yl)-2,6,9-triazaspiro[4.5]decan-8-one?
2-(1-fluorocyclobutanecarbonyl)-6-methyl-9-(1-methylpyrazol-4-yl)-2,6,9-triazaspiro[4.5]decan-8-one has a molecular weight of 349.41 g/mol, XLogP of 0.56, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-fluorocyclobutanecarbonyl)-6-methyl-9-(1-methylpyrazol-4-yl)-2,6,9-triazaspiro[4.5]decan-8-one is sourced from PubChem (CID 131679945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).