5-[3-[4-[(4-fluorophenyl)methyl]-4-hydroxypiperidin-1-yl]-3-oxopropyl]-1,4,6-trimethyl-2H-pyrazolo[3,4-b]pyridin-3-one

C24H29FN4O3 — CID 154806992

IUPAC5-[3-[4-[(4-fluorophenyl)methyl]-4-hydroxypiperidin-1-yl]-3-oxopropyl]-1,4,6-trimethyl-2H-pyrazolo[3,4-b]pyridin-3-one
SMILESCc1nc2c(c(C)c1CCC(=O)N1CCC(O)(Cc3ccc(F)cc3)CC1)c(=O)[nH]n2C
InChIInChI=1S/C24H29FN4O3/c1-15-19(16(2)26-22-21(15)23(31)27-28(22)3)8-9-20(30)29-12-10-24(32,11-13-29)14-17-4-6-18(25)7-5-17/h4-7,32H,8-14H2,1-3H3,(H,27,31)
InChIKeyKVAQGEKSDQQPOD-UHFFFAOYSA-N
MW440.52 g/mol
LogP2.55
Rot. Bonds5

About 5-[3-[4-[(4-fluorophenyl)methyl]-4-hydroxypiperidin-1-yl]-3-oxopropyl]-1,4,6-trimethyl-2H-pyrazolo[3,4-b]pyridin-3-one

5-[3-[4-[(4-fluorophenyl)methyl]-4-hydroxypiperidin-1-yl]-3-oxopropyl]-1,4,6-trimethyl-2H-pyrazolo[3,4-b]pyridin-3-one (PubChem CID 154806992) has the molecular formula C24H29FN4O3 and a molecular weight of 440.52 g/mol. Its IUPAC name is 5-[3-[4-[(4-fluorophenyl)methyl]-4-hydroxypiperidin-1-yl]-3-oxopropyl]-1,4,6-trimethyl-2H-pyrazolo[3,4-b]pyridin-3-one.

Molecular Properties

Compound Name5-[3-[4-[(4-fluorophenyl)methyl]-4-hydroxypiperidin-1-yl]-3-oxopropyl]-1,4,6-trimethyl-2H-pyrazolo[3,4-b]pyridin-3-one
PubChem CID154806992
Molecular FormulaC24H29FN4O3
Molecular Weight440.52 g/mol
Exact Mass440.22
IUPAC Name5-[3-[4-[(4-fluorophenyl)methyl]-4-hydroxypiperidin-1-yl]-3-oxopropyl]-1,4,6-trimethyl-2H-pyrazolo[3,4-b]pyridin-3-one
SMILESCc1nc2c(c(C)c1CCC(=O)N1CCC(O)(Cc3ccc(F)cc3)CC1)c(=O)[nH]n2C
InChIInChI=1S/C24H29FN4O3/c1-15-19(16(2)26-22-21(15)23(31)27-28(22)3)8-9-20(30)29-12-10-24(32,11-13-29)14-17-4-6-18(25)7-5-17/h4-7,32H,8-14H2,1-3H3,(H,27,31)
InChIKeyKVAQGEKSDQQPOD-UHFFFAOYSA-N
XLogP2.55
TPSA91.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.52
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-[(4-fluorophenyl)methyl]-4-hydroxypiperidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one
CID 136532750
5-[3-[4-(ethylaminomethyl)piperidin-1-yl]-3-oxopropyl]-1,4,6-trimethyl-2H-pyrazolo[3,4-b]pyridin-3-one;dihydrochloride
CID 119647724
N-[[(1S,2S)-1-[(4-fluorophenyl)methyl]-2-hydroxycyclopentyl]methyl]-2-(1,4,6-trimethyl-3-oxo-2H-pyrazolo[3,4-b]pyridin-5-yl)acetamide
CID 100635862
3-(1,4,6-trimethyl-3-oxo-2H-pyrazolo[3,4-b]pyridin-5-yl)propanoic acid
CID 39869734
5-[3-(1,3,3a,4,7,7a-hexahydro-4,7-epoxyisoindol-2-yl)-3-oxopropyl]-1,4,6-trimethyl-2H-pyrazolo[3,4-b]pyridin-3-one
CID 128595881
1,4,6-trimethyl-5-[3-[3-(2-methylpropyl)pyrrolidin-1-yl]-3-oxopropyl]-2H-pyrazolo[3,4-b]pyridin-3-one
CID 126784230
N-[3-(methylamino)propyl]-3-(1,4,6-trimethyl-3-oxo-2H-pyrazolo[3,4-b]pyridin-5-yl)propanamide;dihydrochloride
CID 119433515
N-[2-(3-oxocyclobutyl)ethyl]-3-(1,4,6-trimethyl-3-oxo-2H-pyrazolo[3,4-b]pyridin-5-yl)propanamide
CID 166307974
N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-3-(1,4,6-trimethyl-3-oxo-2H-pyrazolo[3,4-b]pyridin-5-yl)propanamide;dihydrochloride
CID 120883017
N-[[4-(methoxymethyl)piperidin-4-yl]methyl]-3-(1,4,6-trimethyl-3-oxo-2H-pyrazolo[3,4-b]pyridin-5-yl)propanamide;dihydrochloride
CID 120890310
N-(2-amino-2-methylpropyl)-2-(1,4,6-trimethyl-3-oxo-2H-pyrazolo[3,4-b]pyridin-5-yl)acetamide
CID 119626783
4-methyl-4-[3-(1,4,6-trimethyl-3-oxo-2H-pyrazolo[3,4-b]pyridin-5-yl)propanoylamino]pentanoic acid
CID 119357388

Frequently Asked Questions

What is the IUPAC name of 5-[3-[4-[(4-fluorophenyl)methyl]-4-hydroxypiperidin-1-yl]-3-oxopropyl]-1,4,6-trimethyl-2H-pyrazolo[3,4-b]pyridin-3-one?
The IUPAC name of 5-[3-[4-[(4-fluorophenyl)methyl]-4-hydroxypiperidin-1-yl]-3-oxopropyl]-1,4,6-trimethyl-2H-pyrazolo[3,4-b]pyridin-3-one (CID 154806992) is 5-[3-[4-[(4-fluorophenyl)methyl]-4-hydroxypiperidin-1-yl]-3-oxopropyl]-1,4,6-trimethyl-2H-pyrazolo[3,4-b]pyridin-3-one.
What is the SMILES notation for 5-[3-[4-[(4-fluorophenyl)methyl]-4-hydroxypiperidin-1-yl]-3-oxopropyl]-1,4,6-trimethyl-2H-pyrazolo[3,4-b]pyridin-3-one?
The canonical SMILES for 5-[3-[4-[(4-fluorophenyl)methyl]-4-hydroxypiperidin-1-yl]-3-oxopropyl]-1,4,6-trimethyl-2H-pyrazolo[3,4-b]pyridin-3-one is Cc1nc2c(c(C)c1CCC(=O)N1CCC(O)(Cc3ccc(F)cc3)CC1)c(=O)[nH]n2C.
What is the InChIKey of 5-[3-[4-[(4-fluorophenyl)methyl]-4-hydroxypiperidin-1-yl]-3-oxopropyl]-1,4,6-trimethyl-2H-pyrazolo[3,4-b]pyridin-3-one?
The InChIKey is KVAQGEKSDQQPOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29FN4O3/c1-15-19(16(2)26-22-21(15)23(31)27-28(22)3)8-9-20(30)29-12-10-24(32,11-13-29)14-17-4-6-18(25)7-5-17/h4-7,32H,8-14H2,1-3H3,(H,27,31).
What are the key properties of 5-[3-[4-[(4-fluorophenyl)methyl]-4-hydroxypiperidin-1-yl]-3-oxopropyl]-1,4,6-trimethyl-2H-pyrazolo[3,4-b]pyridin-3-one?
5-[3-[4-[(4-fluorophenyl)methyl]-4-hydroxypiperidin-1-yl]-3-oxopropyl]-1,4,6-trimethyl-2H-pyrazolo[3,4-b]pyridin-3-one has a molecular weight of 440.52 g/mol, XLogP of 2.55, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[4-[(4-fluorophenyl)methyl]-4-hydroxypiperidin-1-yl]-3-oxopropyl]-1,4,6-trimethyl-2H-pyrazolo[3,4-b]pyridin-3-one is sourced from PubChem (CID 154806992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).