6-(2-fluoro-4-hydroxyphenyl)-3-methyl-4-[(2S)-2-(piperidine-1-carbonyl)cyclopropyl]-2H-pyrazolo[3,4-b]pyridine-5-carbonitrile

C23H22FN5O2 — CID 159994870

IUPAC6-(2-fluoro-4-hydroxyphenyl)-3-methyl-4-[(2S)-2-(piperidine-1-carbonyl)cyclopropyl]-2H-pyrazolo[3,4-b]pyridine-5-carbonitrile
SMILESCc1[nH]nc2nc(-c3ccc(O)cc3F)c(C#N)c(C3C[C@@H]3C(=O)N3CCCCC3)c12
InChIInChI=1S/C23H22FN5O2/c1-12-19-20(15-10-16(15)23(31)29-7-3-2-4-8-29)17(11-25)21(26-22(19)28-27-12)14-6-5-13(30)9-18(14)24/h5-6,9,15-16,30H,2-4,7-8,10H2,1H3,(H,26,27,28)/t15?,16-/m0/s1
InChIKeyOHKJJYZGTNBOKR-LYKKTTPLSA-N
MW419.46 g/mol
LogP3.77
Rot. Bonds3

About 6-(2-fluoro-4-hydroxyphenyl)-3-methyl-4-[(2S)-2-(piperidine-1-carbonyl)cyclopropyl]-2H-pyrazolo[3,4-b]pyridine-5-carbonitrile

6-(2-fluoro-4-hydroxyphenyl)-3-methyl-4-[(2S)-2-(piperidine-1-carbonyl)cyclopropyl]-2H-pyrazolo[3,4-b]pyridine-5-carbonitrile (PubChem CID 159994870) has the molecular formula C23H22FN5O2 and a molecular weight of 419.46 g/mol. Its IUPAC name is 6-(2-fluoro-4-hydroxyphenyl)-3-methyl-4-[(2S)-2-(piperidine-1-carbonyl)cyclopropyl]-2H-pyrazolo[3,4-b]pyridine-5-carbonitrile.

Molecular Properties

Compound Name6-(2-fluoro-4-hydroxyphenyl)-3-methyl-4-[(2S)-2-(piperidine-1-carbonyl)cyclopropyl]-2H-pyrazolo[3,4-b]pyridine-5-carbonitrile
PubChem CID159994870
Molecular FormulaC23H22FN5O2
Molecular Weight419.46 g/mol
Exact Mass419.18
IUPAC Name6-(2-fluoro-4-hydroxyphenyl)-3-methyl-4-[(2S)-2-(piperidine-1-carbonyl)cyclopropyl]-2H-pyrazolo[3,4-b]pyridine-5-carbonitrile
SMILESCc1[nH]nc2nc(-c3ccc(O)cc3F)c(C#N)c(C3C[C@@H]3C(=O)N3CCCCC3)c12
InChIInChI=1S/C23H22FN5O2/c1-12-19-20(15-10-16(15)23(31)29-7-3-2-4-8-29)17(11-25)21(26-22(19)28-27-12)14-6-5-13(30)9-18(14)24/h5-6,9,15-16,30H,2-4,7-8,10H2,1H3,(H,26,27,28)/t15?,16-/m0/s1
InChIKeyOHKJJYZGTNBOKR-LYKKTTPLSA-N
XLogP3.77
TPSA105.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.46
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

6-(4-hydroxy-2-methylphenyl)-3-methyl-4-[(2S)-2-(piperazine-1-carbonyl)cyclopropyl]-2H-pyrazolo[3,4-b]pyridine-5-carbonitrile
CID 136927821
(1S)-2-[5-cyano-6-(2-fluoro-4-hydroxyphenyl)-3-methyl-2H-pyrazolo[3,4-b]pyridin-4-yl]-N-(cyclohexylmethyl)cyclopropane-1-carboxamide
CID 157237117
6-(2-fluoro-4-nitrophenyl)-3-methyl-4-(4-piperidin-1-ylphenyl)-2H-pyrazolo[3,4-b]pyridine-5-carbonitrile;hydrochloride
CID 160983720
4-[5-(3-aminopyrrolidin-1-yl)furan-2-yl]-6-(2-fluoro-4-hydroxyphenyl)-3-methyl-2H-pyrazolo[3,4-b]pyridine-5-carbonitrile
CID 137062033
6-(2-fluoro-4-hydroxyphenyl)-3-(4-nitrophenyl)-4-(4-piperidin-1-ylphenyl)-2H-pyrazolo[3,4-b]pyridine-5-carbonitrile
CID 158096616
6-(2,5-difluorophenyl)-3-methyl-4-(4-piperidin-1-ylphenyl)-2H-pyrazolo[3,4-b]pyridine-5-carbonitrile;hydrochloride
CID 160615693
6-(2-fluoro-4-hydroxyphenyl)-3-methyl-2H-pyrazolo[3,4-b]pyridine-4-carboxylic acid
CID 136507825
6-(4-hydroxy-2-methylphenyl)-3-methyl-4-(4-piperazin-1-ylphenyl)-2H-pyrazolo[3,4-b]pyridine-5-carbonitrile;hydrochloride
CID 162305633
6-(2-fluoro-4-hydroxyphenyl)-3-(4-phenylphenyl)-4-(4-piperazin-1-ylphenyl)-2H-pyrazolo[3,4-b]pyridine-5-carbonitrile;hydrochloride
CID 162312218
[4-[5-cyano-4-(4-piperidin-1-ylphenyl)-3-thiophen-2-yl-2H-pyrazolo[3,4-b]pyridin-6-yl]-3-fluorophenyl] 2,2-dimethylpropanoate;hydrochloride
CID 159805149
6-(2,3-difluorophenyl)-3-methyl-4-(4-piperazin-1-ylphenyl)-2H-pyrazolo[3,4-b]pyridine-5-carbonitrile;hydrochloride
CID 160622241
3-methyl-4,6-diphenyl-2H-pyrazolo[3,4-b]pyridine-5-carbonitrile
CID 132530624

Frequently Asked Questions

What is the IUPAC name of 6-(2-fluoro-4-hydroxyphenyl)-3-methyl-4-[(2S)-2-(piperidine-1-carbonyl)cyclopropyl]-2H-pyrazolo[3,4-b]pyridine-5-carbonitrile?
The IUPAC name of 6-(2-fluoro-4-hydroxyphenyl)-3-methyl-4-[(2S)-2-(piperidine-1-carbonyl)cyclopropyl]-2H-pyrazolo[3,4-b]pyridine-5-carbonitrile (CID 159994870) is 6-(2-fluoro-4-hydroxyphenyl)-3-methyl-4-[(2S)-2-(piperidine-1-carbonyl)cyclopropyl]-2H-pyrazolo[3,4-b]pyridine-5-carbonitrile.
What is the SMILES notation for 6-(2-fluoro-4-hydroxyphenyl)-3-methyl-4-[(2S)-2-(piperidine-1-carbonyl)cyclopropyl]-2H-pyrazolo[3,4-b]pyridine-5-carbonitrile?
The canonical SMILES for 6-(2-fluoro-4-hydroxyphenyl)-3-methyl-4-[(2S)-2-(piperidine-1-carbonyl)cyclopropyl]-2H-pyrazolo[3,4-b]pyridine-5-carbonitrile is Cc1[nH]nc2nc(-c3ccc(O)cc3F)c(C#N)c(C3C[C@@H]3C(=O)N3CCCCC3)c12.
What is the InChIKey of 6-(2-fluoro-4-hydroxyphenyl)-3-methyl-4-[(2S)-2-(piperidine-1-carbonyl)cyclopropyl]-2H-pyrazolo[3,4-b]pyridine-5-carbonitrile?
The InChIKey is OHKJJYZGTNBOKR-LYKKTTPLSA-N. The full InChI is InChI=1S/C23H22FN5O2/c1-12-19-20(15-10-16(15)23(31)29-7-3-2-4-8-29)17(11-25)21(26-22(19)28-27-12)14-6-5-13(30)9-18(14)24/h5-6,9,15-16,30H,2-4,7-8,10H2,1H3,(H,26,27,28)/t15?,16-/m0/s1.
What are the key properties of 6-(2-fluoro-4-hydroxyphenyl)-3-methyl-4-[(2S)-2-(piperidine-1-carbonyl)cyclopropyl]-2H-pyrazolo[3,4-b]pyridine-5-carbonitrile?
6-(2-fluoro-4-hydroxyphenyl)-3-methyl-4-[(2S)-2-(piperidine-1-carbonyl)cyclopropyl]-2H-pyrazolo[3,4-b]pyridine-5-carbonitrile has a molecular weight of 419.46 g/mol, XLogP of 3.77, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-fluoro-4-hydroxyphenyl)-3-methyl-4-[(2S)-2-(piperidine-1-carbonyl)cyclopropyl]-2H-pyrazolo[3,4-b]pyridine-5-carbonitrile is sourced from PubChem (CID 159994870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).