(6R)-8-[1-(difluoromethyl)pyrazole-3-carbonyl]-2-(3-methylbutyl)-2,8-diazaspiro[5.5]undecan-3-one

C19H28F2N4O2 — CID 97129346

IUPAC(6R)-8-[1-(difluoromethyl)pyrazole-3-carbonyl]-2-(3-methylbutyl)-2,8-diazaspiro[5.5]undecan-3-one
SMILESCC(C)CCN1C[C@@]2(CCCN(C(=O)c3ccn(C(F)F)n3)C2)CCC1=O
InChIInChI=1S/C19H28F2N4O2/c1-14(2)5-10-23-12-19(8-4-16(23)26)7-3-9-24(13-19)17(27)15-6-11-25(22-15)18(20)21/h6,11,14,18H,3-5,7-10,12-13H2,1-2H3/t19-/m1/s1
InChIKeyRKWUEKXEKIHHLX-LJQANCHMSA-N
MW382.46 g/mol
LogP3.17
Rot. Bonds5

About (6R)-8-[1-(difluoromethyl)pyrazole-3-carbonyl]-2-(3-methylbutyl)-2,8-diazaspiro[5.5]undecan-3-one

(6R)-8-[1-(difluoromethyl)pyrazole-3-carbonyl]-2-(3-methylbutyl)-2,8-diazaspiro[5.5]undecan-3-one (PubChem CID 97129346) has the molecular formula C19H28F2N4O2 and a molecular weight of 382.46 g/mol. Its IUPAC name is (6R)-8-[1-(difluoromethyl)pyrazole-3-carbonyl]-2-(3-methylbutyl)-2,8-diazaspiro[5.5]undecan-3-one.

Molecular Properties

Compound Name(6R)-8-[1-(difluoromethyl)pyrazole-3-carbonyl]-2-(3-methylbutyl)-2,8-diazaspiro[5.5]undecan-3-one
PubChem CID97129346
Molecular FormulaC19H28F2N4O2
Molecular Weight382.46 g/mol
Exact Mass382.22
IUPAC Name(6R)-8-[1-(difluoromethyl)pyrazole-3-carbonyl]-2-(3-methylbutyl)-2,8-diazaspiro[5.5]undecan-3-one
SMILESCC(C)CCN1C[C@@]2(CCCN(C(=O)c3ccn(C(F)F)n3)C2)CCC1=O
InChIInChI=1S/C19H28F2N4O2/c1-14(2)5-10-23-12-19(8-4-16(23)26)7-3-9-24(13-19)17(27)15-6-11-25(22-15)18(20)21/h6,11,14,18H,3-5,7-10,12-13H2,1-2H3/t19-/m1/s1
InChIKeyRKWUEKXEKIHHLX-LJQANCHMSA-N
XLogP3.17
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

8-[1-(difluoromethyl)pyrazole-3-carbonyl]-2-(3-methylbutyl)-2,8-diazaspiro[5.5]undecan-3-one
CID 72882889
9-[1-(difluoromethyl)pyrazole-3-carbonyl]-2-(3-hydroxypropyl)-2,9-diazaspiro[5.5]undecan-3-one
CID 72911142
8-(5-ethyl-1H-pyrazole-3-carbonyl)-2-(3-methylbutyl)-2,8-diazaspiro[5.5]undecan-3-one
CID 70746303
8-[4-(hydroxymethyl)benzoyl]-2-(3-methylbutyl)-2,8-diazaspiro[5.5]undecan-3-one
CID 70720356
8-(4,6-dimethylpyridine-3-carbonyl)-2-(3-methylbutyl)-2,8-diazaspiro[5.5]undecan-3-one
CID 70712179
8-(3-hydroxypyridine-2-carbonyl)-2-(3-methylbutyl)-2,8-diazaspiro[5.5]undecan-3-one
CID 70775506
1-[2-(3-methylbutyl)-3-oxo-2,8-diazaspiro[5.5]undecan-8-yl]-2-pyrrolidin-1-ylethane-1,2-dione
CID 72933840
methyl 2-(3-methylbutyl)-3-oxo-2,8-diazaspiro[5.5]undecane-8-carboxylate
CID 72863193
2-(3-methylbutyl)-8-(2-methylsulfanylpyridine-3-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one
CID 70714987
(6R)-8-[2-(N-methylanilino)acetyl]-2-(3-methylbutyl)-2,8-diazaspiro[5.5]undecan-3-one
CID 97286005
2-(3-methylbutyl)-8-(1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one
CID 70712494
8-[2-(2-ethylimidazol-1-yl)acetyl]-2-(3-methylbutyl)-2,8-diazaspiro[5.5]undecan-3-one
CID 70745324

Frequently Asked Questions

What is the IUPAC name of (6R)-8-[1-(difluoromethyl)pyrazole-3-carbonyl]-2-(3-methylbutyl)-2,8-diazaspiro[5.5]undecan-3-one?
The IUPAC name of (6R)-8-[1-(difluoromethyl)pyrazole-3-carbonyl]-2-(3-methylbutyl)-2,8-diazaspiro[5.5]undecan-3-one (CID 97129346) is (6R)-8-[1-(difluoromethyl)pyrazole-3-carbonyl]-2-(3-methylbutyl)-2,8-diazaspiro[5.5]undecan-3-one.
What is the SMILES notation for (6R)-8-[1-(difluoromethyl)pyrazole-3-carbonyl]-2-(3-methylbutyl)-2,8-diazaspiro[5.5]undecan-3-one?
The canonical SMILES for (6R)-8-[1-(difluoromethyl)pyrazole-3-carbonyl]-2-(3-methylbutyl)-2,8-diazaspiro[5.5]undecan-3-one is CC(C)CCN1C[C@@]2(CCCN(C(=O)c3ccn(C(F)F)n3)C2)CCC1=O.
What is the InChIKey of (6R)-8-[1-(difluoromethyl)pyrazole-3-carbonyl]-2-(3-methylbutyl)-2,8-diazaspiro[5.5]undecan-3-one?
The InChIKey is RKWUEKXEKIHHLX-LJQANCHMSA-N. The full InChI is InChI=1S/C19H28F2N4O2/c1-14(2)5-10-23-12-19(8-4-16(23)26)7-3-9-24(13-19)17(27)15-6-11-25(22-15)18(20)21/h6,11,14,18H,3-5,7-10,12-13H2,1-2H3/t19-/m1/s1.
What are the key properties of (6R)-8-[1-(difluoromethyl)pyrazole-3-carbonyl]-2-(3-methylbutyl)-2,8-diazaspiro[5.5]undecan-3-one?
(6R)-8-[1-(difluoromethyl)pyrazole-3-carbonyl]-2-(3-methylbutyl)-2,8-diazaspiro[5.5]undecan-3-one has a molecular weight of 382.46 g/mol, XLogP of 3.17, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-8-[1-(difluoromethyl)pyrazole-3-carbonyl]-2-(3-methylbutyl)-2,8-diazaspiro[5.5]undecan-3-one is sourced from PubChem (CID 97129346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).