[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-[6-(3-fluoro-4-hydroxyphenyl)-3-methyl-2H-pyrazolo[3,4-b]pyridin-4-yl]methanone

C20H22FN5O2 — CID 136508186

IUPAC[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-[6-(3-fluoro-4-hydroxyphenyl)-3-methyl-2H-pyrazolo[3,4-b]pyridin-4-yl]methanone
SMILESCc1[nH]nc2nc(-c3ccc(O)c(F)c3)cc(C(=O)N3CC[C@@H](N(C)C)C3)c12
InChIInChI=1S/C20H22FN5O2/c1-11-18-14(20(28)26-7-6-13(10-26)25(2)3)9-16(22-19(18)24-23-11)12-4-5-17(27)15(21)8-12/h4-5,8-9,13,27H,6-7,10H2,1-3H3,(H,22,23,24)/t13-/m1/s1
InChIKeyJRHPMKVEBQLHAR-CYBMUJFWSA-N
MW383.43 g/mol
LogP2.55
Rot. Bonds3

About [(3R)-3-(dimethylamino)pyrrolidin-1-yl]-[6-(3-fluoro-4-hydroxyphenyl)-3-methyl-2H-pyrazolo[3,4-b]pyridin-4-yl]methanone

[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-[6-(3-fluoro-4-hydroxyphenyl)-3-methyl-2H-pyrazolo[3,4-b]pyridin-4-yl]methanone (PubChem CID 136508186) has the molecular formula C20H22FN5O2 and a molecular weight of 383.43 g/mol. Its IUPAC name is [(3R)-3-(dimethylamino)pyrrolidin-1-yl]-[6-(3-fluoro-4-hydroxyphenyl)-3-methyl-2H-pyrazolo[3,4-b]pyridin-4-yl]methanone.

Molecular Properties

Compound Name[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-[6-(3-fluoro-4-hydroxyphenyl)-3-methyl-2H-pyrazolo[3,4-b]pyridin-4-yl]methanone
PubChem CID136508186
Molecular FormulaC20H22FN5O2
Molecular Weight383.43 g/mol
Exact Mass383.18
IUPAC Name[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-[6-(3-fluoro-4-hydroxyphenyl)-3-methyl-2H-pyrazolo[3,4-b]pyridin-4-yl]methanone
SMILESCc1[nH]nc2nc(-c3ccc(O)c(F)c3)cc(C(=O)N3CC[C@@H](N(C)C)C3)c12
InChIInChI=1S/C20H22FN5O2/c1-11-18-14(20(28)26-7-6-13(10-26)25(2)3)9-16(22-19(18)24-23-11)12-4-5-17(27)15(21)8-12/h4-5,8-9,13,27H,6-7,10H2,1-3H3,(H,22,23,24)/t13-/m1/s1
InChIKeyJRHPMKVEBQLHAR-CYBMUJFWSA-N
XLogP2.55
TPSA85.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.43
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-[6-(3-fluoro-4-hydroxyphenyl)-3-methyl-2H-pyrazolo[3,4-b]pyridin-4-yl]methanone
CID 136507861
6-(3-fluoro-4-hydroxyphenyl)-3-methyl-2H-pyrazolo[3,4-b]pyridine-4-carboxylic acid
CID 136507976
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
6-(3-fluoro-4-hydroxyphenyl)-3-methyl-N-(1-methylpiperidin-3-yl)-2H-pyrazolo[3,4-b]pyridine-4-carboxamide
CID 136591808
[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]pyridin-4-yl]-[(2S)-2-propan-2-ylpiperazin-1-yl]methanone
CID 136508065
N-(1-cyclohexylpiperidin-4-yl)-6-(3-fluoro-4-hydroxyphenyl)-3-methyl-2H-pyrazolo[3,4-b]pyridine-4-carboxamide
CID 136591810
N-(6-aminospiro[3.3]heptan-2-yl)-6-(3-fluoro-4-hydroxyphenyl)-3-methyl-2H-pyrazolo[3,4-b]pyridine-4-carboxamide
CID 136591790
[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
[6-(4-hydroxyphenyl)-3-methyl-2H-pyrazolo[3,4-b]pyridin-4-yl]-[3-(2-methylpropyl)piperazin-1-yl]methanone
CID 136508146
[3-(dimethylamino)pyrrolidin-1-yl]-(5-fluoro-2-hydroxyphenyl)methanone
CID 79881812
(3-butylpiperazin-1-yl)-[6-(4-hydroxyphenyl)-3-methyl-2H-pyrazolo[3,4-b]pyridin-4-yl]methanone
CID 136507977

Frequently Asked Questions

What is the IUPAC name of [(3R)-3-(dimethylamino)pyrrolidin-1-yl]-[6-(3-fluoro-4-hydroxyphenyl)-3-methyl-2H-pyrazolo[3,4-b]pyridin-4-yl]methanone?
The IUPAC name of [(3R)-3-(dimethylamino)pyrrolidin-1-yl]-[6-(3-fluoro-4-hydroxyphenyl)-3-methyl-2H-pyrazolo[3,4-b]pyridin-4-yl]methanone (CID 136508186) is [(3R)-3-(dimethylamino)pyrrolidin-1-yl]-[6-(3-fluoro-4-hydroxyphenyl)-3-methyl-2H-pyrazolo[3,4-b]pyridin-4-yl]methanone.
What is the SMILES notation for [(3R)-3-(dimethylamino)pyrrolidin-1-yl]-[6-(3-fluoro-4-hydroxyphenyl)-3-methyl-2H-pyrazolo[3,4-b]pyridin-4-yl]methanone?
The canonical SMILES for [(3R)-3-(dimethylamino)pyrrolidin-1-yl]-[6-(3-fluoro-4-hydroxyphenyl)-3-methyl-2H-pyrazolo[3,4-b]pyridin-4-yl]methanone is Cc1[nH]nc2nc(-c3ccc(O)c(F)c3)cc(C(=O)N3CC[C@@H](N(C)C)C3)c12.
What is the InChIKey of [(3R)-3-(dimethylamino)pyrrolidin-1-yl]-[6-(3-fluoro-4-hydroxyphenyl)-3-methyl-2H-pyrazolo[3,4-b]pyridin-4-yl]methanone?
The InChIKey is JRHPMKVEBQLHAR-CYBMUJFWSA-N. The full InChI is InChI=1S/C20H22FN5O2/c1-11-18-14(20(28)26-7-6-13(10-26)25(2)3)9-16(22-19(18)24-23-11)12-4-5-17(27)15(21)8-12/h4-5,8-9,13,27H,6-7,10H2,1-3H3,(H,22,23,24)/t13-/m1/s1.
What are the key properties of [(3R)-3-(dimethylamino)pyrrolidin-1-yl]-[6-(3-fluoro-4-hydroxyphenyl)-3-methyl-2H-pyrazolo[3,4-b]pyridin-4-yl]methanone?
[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-[6-(3-fluoro-4-hydroxyphenyl)-3-methyl-2H-pyrazolo[3,4-b]pyridin-4-yl]methanone has a molecular weight of 383.43 g/mol, XLogP of 2.55, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-(dimethylamino)pyrrolidin-1-yl]-[6-(3-fluoro-4-hydroxyphenyl)-3-methyl-2H-pyrazolo[3,4-b]pyridin-4-yl]methanone is sourced from PubChem (CID 136508186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).