(5S)-2-[[3-(difluoromethyl)-1-methylpyrazol-4-yl]methyl]-2,7-diazaspiro[4.4]nonan-8-one

C13H18F2N4O — CID 164630835

IUPAC(5S)-2-[[3-(difluoromethyl)-1-methylpyrazol-4-yl]methyl]-2,7-diazaspiro[4.4]nonan-8-one
SMILESCn1cc(CN2CC[C@]3(CNC(=O)C3)C2)c(C(F)F)n1
InChIInChI=1S/C13H18F2N4O/c1-18-5-9(11(17-18)12(14)15)6-19-3-2-13(8-19)4-10(20)16-7-13/h5,12H,2-4,6-8H2,1H3,(H,16,20)/t13-/m0/s1
InChIKeyJCPKUYYISCDHTM-ZDUSSCGKSA-N
MW284.31 g/mol
LogP1.07
Rot. Bonds3

About (5S)-2-[[3-(difluoromethyl)-1-methylpyrazol-4-yl]methyl]-2,7-diazaspiro[4.4]nonan-8-one

(5S)-2-[[3-(difluoromethyl)-1-methylpyrazol-4-yl]methyl]-2,7-diazaspiro[4.4]nonan-8-one (PubChem CID 164630835) has the molecular formula C13H18F2N4O and a molecular weight of 284.31 g/mol. Its IUPAC name is (5S)-2-[[3-(difluoromethyl)-1-methylpyrazol-4-yl]methyl]-2,7-diazaspiro[4.4]nonan-8-one.

Molecular Properties

Compound Name(5S)-2-[[3-(difluoromethyl)-1-methylpyrazol-4-yl]methyl]-2,7-diazaspiro[4.4]nonan-8-one
PubChem CID164630835
Molecular FormulaC13H18F2N4O
Molecular Weight284.31 g/mol
Exact Mass284.14
IUPAC Name(5S)-2-[[3-(difluoromethyl)-1-methylpyrazol-4-yl]methyl]-2,7-diazaspiro[4.4]nonan-8-one
SMILESCn1cc(CN2CC[C@]3(CNC(=O)C3)C2)c(C(F)F)n1
InChIInChI=1S/C13H18F2N4O/c1-18-5-9(11(17-18)12(14)15)6-19-3-2-13(8-19)4-10(20)16-7-13/h5,12H,2-4,6-8H2,1H3,(H,16,20)/t13-/m0/s1
InChIKeyJCPKUYYISCDHTM-ZDUSSCGKSA-N
XLogP1.07
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.31
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2,3,4,5-tetrahydro-1,6-benzodioxocin-8-ylmethyl)-2,7-diazaspiro[4.4]nonan-8-one
CID 128550324
2-[(1-methyl-3-pyridin-3-ylpyrazol-4-yl)methyl]-2,7-diazaspiro[4.4]nonane;hydrochloride
CID 120908028
2-(piperidin-4-ylmethyl)-2,7-diazaspiro[4.4]nonan-8-one;hydrochloride
CID 120854461
7-[(2-amino-1,3-thiazol-5-yl)methyl]-2,7-diazaspiro[4.5]decan-3-one
CID 120903782
2-[[1-methyl-3-(4-nitrophenyl)pyrazol-4-yl]methyl]-2,7-diazaspiro[4.4]nonane
CID 120907960
2-tert-butyl-2,7-diazaspiro[4.4]nonan-8-one
CID 121450254
N-[6-[(1,3-dimethylpyrazol-4-yl)methyl]-6-azaspiro[3.4]octan-2-yl]cyclopropanesulfonamide
CID 98894598
8-[(2-cyclohexylpyrimidin-5-yl)methyl]-2,8-diazaspiro[4.5]decan-3-one
CID 70754125
1-[(1,3-dimethylpyrazol-4-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 83094521
8-[(6-chloro-2-methylimidazo[1,2-a]pyridin-3-yl)methyl]-2,8-diazaspiro[4.5]decan-3-one
CID 50948858
[3-(difluoromethyl)-1-methylpyrazol-4-yl]-(7-methylsulfonyl-2,7-diazaspiro[3.4]octan-2-yl)methanone
CID 131680204
3-[[3-(difluoromethyl)-1-methylpyrazol-4-yl]methylsulfinyl]-5,5-dimethyl-4H-1,2-oxazole
CID 69024718

Frequently Asked Questions

What is the IUPAC name of (5S)-2-[[3-(difluoromethyl)-1-methylpyrazol-4-yl]methyl]-2,7-diazaspiro[4.4]nonan-8-one?
The IUPAC name of (5S)-2-[[3-(difluoromethyl)-1-methylpyrazol-4-yl]methyl]-2,7-diazaspiro[4.4]nonan-8-one (CID 164630835) is (5S)-2-[[3-(difluoromethyl)-1-methylpyrazol-4-yl]methyl]-2,7-diazaspiro[4.4]nonan-8-one.
What is the SMILES notation for (5S)-2-[[3-(difluoromethyl)-1-methylpyrazol-4-yl]methyl]-2,7-diazaspiro[4.4]nonan-8-one?
The canonical SMILES for (5S)-2-[[3-(difluoromethyl)-1-methylpyrazol-4-yl]methyl]-2,7-diazaspiro[4.4]nonan-8-one is Cn1cc(CN2CC[C@]3(CNC(=O)C3)C2)c(C(F)F)n1.
What is the InChIKey of (5S)-2-[[3-(difluoromethyl)-1-methylpyrazol-4-yl]methyl]-2,7-diazaspiro[4.4]nonan-8-one?
The InChIKey is JCPKUYYISCDHTM-ZDUSSCGKSA-N. The full InChI is InChI=1S/C13H18F2N4O/c1-18-5-9(11(17-18)12(14)15)6-19-3-2-13(8-19)4-10(20)16-7-13/h5,12H,2-4,6-8H2,1H3,(H,16,20)/t13-/m0/s1.
What are the key properties of (5S)-2-[[3-(difluoromethyl)-1-methylpyrazol-4-yl]methyl]-2,7-diazaspiro[4.4]nonan-8-one?
(5S)-2-[[3-(difluoromethyl)-1-methylpyrazol-4-yl]methyl]-2,7-diazaspiro[4.4]nonan-8-one has a molecular weight of 284.31 g/mol, XLogP of 1.07, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-2-[[3-(difluoromethyl)-1-methylpyrazol-4-yl]methyl]-2,7-diazaspiro[4.4]nonan-8-one is sourced from PubChem (CID 164630835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).