8,8-difluoro-3-[2-oxo-2-[4-(1H-pyrazolo[3,4-b]pyridin-4-yl)phenyl]ethyl]-1,3-diazaspiro[4.5]decane-2,4-dione

C22H19F2N5O3 — CID 118366425

IUPAC8,8-difluoro-3-[2-oxo-2-[4-(1H-pyrazolo[3,4-b]pyridin-4-yl)phenyl]ethyl]-1,3-diazaspiro[4.5]decane-2,4-dione
SMILESO=C(CN1C(=O)NC2(CCC(F)(F)CC2)C1=O)c1ccc(-c2ccnc3[nH]ncc23)cc1
InChIInChI=1S/C22H19F2N5O3/c23-22(24)8-6-21(7-9-22)19(31)29(20(32)27-21)12-17(30)14-3-1-13(2-4-14)15-5-10-25-18-16(15)11-26-28-18/h1-5,10-11H,6-9,12H2,(H,27,32)(H,25,26,28)
InChIKeyRPLNNYLFAMXGCN-UHFFFAOYSA-N
MW439.42 g/mol
LogP3.31
Rot. Bonds4

About 8,8-difluoro-3-[2-oxo-2-[4-(1H-pyrazolo[3,4-b]pyridin-4-yl)phenyl]ethyl]-1,3-diazaspiro[4.5]decane-2,4-dione

8,8-difluoro-3-[2-oxo-2-[4-(1H-pyrazolo[3,4-b]pyridin-4-yl)phenyl]ethyl]-1,3-diazaspiro[4.5]decane-2,4-dione (PubChem CID 118366425) has the molecular formula C22H19F2N5O3 and a molecular weight of 439.42 g/mol. Its IUPAC name is 8,8-difluoro-3-[2-oxo-2-[4-(1H-pyrazolo[3,4-b]pyridin-4-yl)phenyl]ethyl]-1,3-diazaspiro[4.5]decane-2,4-dione.

Molecular Properties

Compound Name8,8-difluoro-3-[2-oxo-2-[4-(1H-pyrazolo[3,4-b]pyridin-4-yl)phenyl]ethyl]-1,3-diazaspiro[4.5]decane-2,4-dione
PubChem CID118366425
Molecular FormulaC22H19F2N5O3
Molecular Weight439.42 g/mol
Exact Mass439.15
IUPAC Name8,8-difluoro-3-[2-oxo-2-[4-(1H-pyrazolo[3,4-b]pyridin-4-yl)phenyl]ethyl]-1,3-diazaspiro[4.5]decane-2,4-dione
SMILESO=C(CN1C(=O)NC2(CCC(F)(F)CC2)C1=O)c1ccc(-c2ccnc3[nH]ncc23)cc1
InChIInChI=1S/C22H19F2N5O3/c23-22(24)8-6-21(7-9-22)19(31)29(20(32)27-21)12-17(30)14-3-1-13(2-4-14)15-5-10-25-18-16(15)11-26-28-18/h1-5,10-11H,6-9,12H2,(H,27,32)(H,25,26,28)
InChIKeyRPLNNYLFAMXGCN-UHFFFAOYSA-N
XLogP3.31
TPSA108.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.42
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}

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Related Compounds

8,8-difluoro-3-[2-[4-[3-(hydroxymethyl)-2-pyridinyl]phenyl]-2-oxoethyl]-1,3-diazaspiro[4.5]decane-2,4-dione
CID 118366358
N-[[3-[4-[2-(8,8-difluoro-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetyl]phenyl]-2-pyridinyl]methyl]acetamide
CID 118366455
8,8-difluoro-3-[2-(4-imidazo[1,2-b]pyridazin-3-ylphenyl)-2-oxoethyl]-1,3-diazaspiro[4.5]decane-2,4-dione
CID 118366350
8,8-difluoro-3-[2-[4-(2,7-naphthyridin-1-yl)phenyl]-2-oxoethyl]-1-oxa-3-azaspiro[4.5]decane-2,4-dione
CID 118366313
6-[4-[2-(8,8-difluoro-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetyl]phenoxy]pyridine-2-carbonitrile
CID 118366430
3-[2-(4-bromophenyl)-2-oxoethyl]-1,3-diazaspiro[4.6]undecane-2,4-dione
CID 2710899
8,8-difluoro-3-[2-[5-(3-fluorophenyl)-1-methylimidazol-2-yl]-2-oxoethyl]-1,3-diazaspiro[4.5]decane-2,4-dione
CID 118366506
3-[2-[4-[(3-amino-2-pyridinyl)amino]phenyl]-2-oxoethyl]-8,8-difluoro-4-methylidene-1,3-diazaspiro[4.5]decan-2-one
CID 155274461
3-[2-oxo-2-(4-phenoxyphenyl)ethyl]-1,3-diazaspiro[4.7]dodecane-2,4-dione
CID 51113723
N-[4-[2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetyl]phenyl]propanamide
CID 7277275
3-[2-[4-[(3-amino-6-methyl-2-pyridinyl)amino]phenyl]-2-oxoethyl]-8-fluoro-8-methyl-1,3-diazaspiro[4.5]decane-2,4-dione
CID 157228897
4-(6-propan-2-yl-3-pyridinyl)-1H-pyrazolo[3,4-b]pyridine
CID 158268219

Frequently Asked Questions

What is the IUPAC name of 8,8-difluoro-3-[2-oxo-2-[4-(1H-pyrazolo[3,4-b]pyridin-4-yl)phenyl]ethyl]-1,3-diazaspiro[4.5]decane-2,4-dione?
The IUPAC name of 8,8-difluoro-3-[2-oxo-2-[4-(1H-pyrazolo[3,4-b]pyridin-4-yl)phenyl]ethyl]-1,3-diazaspiro[4.5]decane-2,4-dione (CID 118366425) is 8,8-difluoro-3-[2-oxo-2-[4-(1H-pyrazolo[3,4-b]pyridin-4-yl)phenyl]ethyl]-1,3-diazaspiro[4.5]decane-2,4-dione.
What is the SMILES notation for 8,8-difluoro-3-[2-oxo-2-[4-(1H-pyrazolo[3,4-b]pyridin-4-yl)phenyl]ethyl]-1,3-diazaspiro[4.5]decane-2,4-dione?
The canonical SMILES for 8,8-difluoro-3-[2-oxo-2-[4-(1H-pyrazolo[3,4-b]pyridin-4-yl)phenyl]ethyl]-1,3-diazaspiro[4.5]decane-2,4-dione is O=C(CN1C(=O)NC2(CCC(F)(F)CC2)C1=O)c1ccc(-c2ccnc3[nH]ncc23)cc1.
What is the InChIKey of 8,8-difluoro-3-[2-oxo-2-[4-(1H-pyrazolo[3,4-b]pyridin-4-yl)phenyl]ethyl]-1,3-diazaspiro[4.5]decane-2,4-dione?
The InChIKey is RPLNNYLFAMXGCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F2N5O3/c23-22(24)8-6-21(7-9-22)19(31)29(20(32)27-21)12-17(30)14-3-1-13(2-4-14)15-5-10-25-18-16(15)11-26-28-18/h1-5,10-11H,6-9,12H2,(H,27,32)(H,25,26,28).
What are the key properties of 8,8-difluoro-3-[2-oxo-2-[4-(1H-pyrazolo[3,4-b]pyridin-4-yl)phenyl]ethyl]-1,3-diazaspiro[4.5]decane-2,4-dione?
8,8-difluoro-3-[2-oxo-2-[4-(1H-pyrazolo[3,4-b]pyridin-4-yl)phenyl]ethyl]-1,3-diazaspiro[4.5]decane-2,4-dione has a molecular weight of 439.42 g/mol, XLogP of 3.31, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8,8-difluoro-3-[2-oxo-2-[4-(1H-pyrazolo[3,4-b]pyridin-4-yl)phenyl]ethyl]-1,3-diazaspiro[4.5]decane-2,4-dione is sourced from PubChem (CID 118366425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).