[6-(3-fluoro-4-hydroxyphenyl)-3-methyl-2H-pyrazolo[3,4-b]pyridin-4-yl]-[(2S)-2-propan-2-ylpiperazin-1-yl]methanone

C21H24FN5O2 — CID 136508065

IUPAC[6-(3-fluoro-4-hydroxyphenyl)-3-methyl-2H-pyrazolo[3,4-b]pyridin-4-yl]-[(2S)-2-propan-2-ylpiperazin-1-yl]methanone
SMILESCc1[nH]nc2nc(-c3ccc(O)c(F)c3)cc(C(=O)N3CCNC[C@@H]3C(C)C)c12
InChIInChI=1S/C21H24FN5O2/c1-11(2)17-10-23-6-7-27(17)21(29)14-9-16(13-4-5-18(28)15(22)8-13)24-20-19(14)12(3)25-26-20/h4-5,8-9,11,17,23,28H,6-7,10H2,1-3H3,(H,24,25,26)/t17-/m1/s1
InChIKeyNEIZWQAJMRCABS-QGZVFWFLSA-N
MW397.45 g/mol
LogP2.85
Rot. Bonds3

About [6-(3-fluoro-4-hydroxyphenyl)-3-methyl-2H-pyrazolo[3,4-b]pyridin-4-yl]-[(2S)-2-propan-2-ylpiperazin-1-yl]methanone

[6-(3-fluoro-4-hydroxyphenyl)-3-methyl-2H-pyrazolo[3,4-b]pyridin-4-yl]-[(2S)-2-propan-2-ylpiperazin-1-yl]methanone (PubChem CID 136508065) has the molecular formula C21H24FN5O2 and a molecular weight of 397.45 g/mol. Its IUPAC name is [6-(3-fluoro-4-hydroxyphenyl)-3-methyl-2H-pyrazolo[3,4-b]pyridin-4-yl]-[(2S)-2-propan-2-ylpiperazin-1-yl]methanone.

Molecular Properties

Compound Name[6-(3-fluoro-4-hydroxyphenyl)-3-methyl-2H-pyrazolo[3,4-b]pyridin-4-yl]-[(2S)-2-propan-2-ylpiperazin-1-yl]methanone
PubChem CID136508065
Molecular FormulaC21H24FN5O2
Molecular Weight397.45 g/mol
Exact Mass397.19
IUPAC Name[6-(3-fluoro-4-hydroxyphenyl)-3-methyl-2H-pyrazolo[3,4-b]pyridin-4-yl]-[(2S)-2-propan-2-ylpiperazin-1-yl]methanone
SMILESCc1[nH]nc2nc(-c3ccc(O)c(F)c3)cc(C(=O)N3CCNC[C@@H]3C(C)C)c12
InChIInChI=1S/C21H24FN5O2/c1-11(2)17-10-23-6-7-27(17)21(29)14-9-16(13-4-5-18(28)15(22)8-13)24-20-19(14)12(3)25-26-20/h4-5,8-9,11,17,23,28H,6-7,10H2,1-3H3,(H,24,25,26)/t17-/m1/s1
InChIKeyNEIZWQAJMRCABS-QGZVFWFLSA-N
XLogP2.85
TPSA94.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.45
LogP ≤ 52.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze [6-(3-fluoro-4-hydroxyphenyl)-3-methyl-2H-pyrazolo[3,4-b]pyridin-4-yl]-[(2S)-2-propan-2-ylpiperazin-1-yl]methanone with MolForge

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Related Compounds

[6-(3-fluoro-4-hydroxyphenyl)-3-methyl-2H-pyrazolo[3,4-b]pyridin-4-yl]-(2-propan-2-ylpiperazin-1-yl)methanone
CID 136508066
6-(3-fluoro-4-hydroxyphenyl)-3-methyl-2H-pyrazolo[3,4-b]pyridine-4-carboxylic acid
CID 136507976
[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-[6-(3-fluoro-4-hydroxyphenyl)-3-methyl-2H-pyrazolo[3,4-b]pyridin-4-yl]methanone
CID 136507861
[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-[6-(3-fluoro-4-hydroxyphenyl)-3-methyl-2H-pyrazolo[3,4-b]pyridin-4-yl]methanone
CID 136508186
2,8-diazaspiro[4.5]decan-2-yl-[6-(3-fluoro-4-hydroxyphenyl)-3-methyl-2H-pyrazolo[3,4-b]pyridin-4-yl]methanone
CID 136507872
[(2S)-2-(3-fluorophenyl)piperazin-1-yl]-[6-(4-hydroxyphenyl)-3-methyl-2H-pyrazolo[3,4-b]pyridin-4-yl]methanone
CID 136508063
[2-(3-fluorophenyl)piperazin-1-yl]-[6-(4-hydroxyphenyl)-3-methyl-2H-pyrazolo[3,4-b]pyridin-4-yl]methanone
CID 136507911
[6-(4-hydroxyphenyl)-3-methyl-2H-pyrazolo[3,4-b]pyridin-4-yl]-[2-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 136507950
6-(3-fluoro-4-hydroxyphenyl)-3-methyl-N-(1-methylpiperidin-3-yl)-2H-pyrazolo[3,4-b]pyridine-4-carboxamide
CID 136591808
(2-benzylpiperazin-1-yl)-[6-(4-hydroxyphenyl)-3-methyl-2H-pyrazolo[3,4-b]pyridin-4-yl]methanone
CID 136507830
N-(1-cyclohexylpiperidin-4-yl)-6-(3-fluoro-4-hydroxyphenyl)-3-methyl-2H-pyrazolo[3,4-b]pyridine-4-carboxamide
CID 136591810
[6-(3-fluoro-4-hydroxyphenyl)-3-methyl-2H-pyrazolo[3,4-b]pyridin-4-yl]-spiro[2H-indole-3,4'-piperidine]-1-ylmethanone
CID 136591800

Frequently Asked Questions

What is the IUPAC name of [6-(3-fluoro-4-hydroxyphenyl)-3-methyl-2H-pyrazolo[3,4-b]pyridin-4-yl]-[(2S)-2-propan-2-ylpiperazin-1-yl]methanone?
The IUPAC name of [6-(3-fluoro-4-hydroxyphenyl)-3-methyl-2H-pyrazolo[3,4-b]pyridin-4-yl]-[(2S)-2-propan-2-ylpiperazin-1-yl]methanone (CID 136508065) is [6-(3-fluoro-4-hydroxyphenyl)-3-methyl-2H-pyrazolo[3,4-b]pyridin-4-yl]-[(2S)-2-propan-2-ylpiperazin-1-yl]methanone.
What is the SMILES notation for [6-(3-fluoro-4-hydroxyphenyl)-3-methyl-2H-pyrazolo[3,4-b]pyridin-4-yl]-[(2S)-2-propan-2-ylpiperazin-1-yl]methanone?
The canonical SMILES for [6-(3-fluoro-4-hydroxyphenyl)-3-methyl-2H-pyrazolo[3,4-b]pyridin-4-yl]-[(2S)-2-propan-2-ylpiperazin-1-yl]methanone is Cc1[nH]nc2nc(-c3ccc(O)c(F)c3)cc(C(=O)N3CCNC[C@@H]3C(C)C)c12.
What is the InChIKey of [6-(3-fluoro-4-hydroxyphenyl)-3-methyl-2H-pyrazolo[3,4-b]pyridin-4-yl]-[(2S)-2-propan-2-ylpiperazin-1-yl]methanone?
The InChIKey is NEIZWQAJMRCABS-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H24FN5O2/c1-11(2)17-10-23-6-7-27(17)21(29)14-9-16(13-4-5-18(28)15(22)8-13)24-20-19(14)12(3)25-26-20/h4-5,8-9,11,17,23,28H,6-7,10H2,1-3H3,(H,24,25,26)/t17-/m1/s1.
What are the key properties of [6-(3-fluoro-4-hydroxyphenyl)-3-methyl-2H-pyrazolo[3,4-b]pyridin-4-yl]-[(2S)-2-propan-2-ylpiperazin-1-yl]methanone?
[6-(3-fluoro-4-hydroxyphenyl)-3-methyl-2H-pyrazolo[3,4-b]pyridin-4-yl]-[(2S)-2-propan-2-ylpiperazin-1-yl]methanone has a molecular weight of 397.45 g/mol, XLogP of 2.85, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(3-fluoro-4-hydroxyphenyl)-3-methyl-2H-pyrazolo[3,4-b]pyridin-4-yl]-[(2S)-2-propan-2-ylpiperazin-1-yl]methanone is sourced from PubChem (CID 136508065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).