N-(6-aminospiro[3.3]heptan-2-yl)-6-(3-fluoro-4-hydroxyphenyl)-3-methyl-2H-pyrazolo[3,4-b]pyridine-4-carboxamide

C21H22FN5O2 — CID 136591790

IUPACN-(6-aminospiro[3.3]heptan-2-yl)-6-(3-fluoro-4-hydroxyphenyl)-3-methyl-2H-pyrazolo[3,4-b]pyridine-4-carboxamide
SMILESCc1[nH]nc2nc(-c3ccc(O)c(F)c3)cc(C(=O)NC3CC4(CC(N)C4)C3)c12
InChIInChI=1S/C21H22FN5O2/c1-10-18-14(20(29)24-13-8-21(9-13)6-12(23)7-21)5-16(25-19(18)27-26-10)11-2-3-17(28)15(22)4-11/h2-5,12-13,28H,6-9,23H2,1H3,(H,24,29)(H,25,26,27)
InChIKeyXXHNARNDTOLUGV-UHFFFAOYSA-N
MW395.44 g/mol
LogP2.78
Rot. Bonds3

About N-(6-aminospiro[3.3]heptan-2-yl)-6-(3-fluoro-4-hydroxyphenyl)-3-methyl-2H-pyrazolo[3,4-b]pyridine-4-carboxamide

N-(6-aminospiro[3.3]heptan-2-yl)-6-(3-fluoro-4-hydroxyphenyl)-3-methyl-2H-pyrazolo[3,4-b]pyridine-4-carboxamide (PubChem CID 136591790) has the molecular formula C21H22FN5O2 and a molecular weight of 395.44 g/mol. Its IUPAC name is N-(6-aminospiro[3.3]heptan-2-yl)-6-(3-fluoro-4-hydroxyphenyl)-3-methyl-2H-pyrazolo[3,4-b]pyridine-4-carboxamide.

Molecular Properties

Compound NameN-(6-aminospiro[3.3]heptan-2-yl)-6-(3-fluoro-4-hydroxyphenyl)-3-methyl-2H-pyrazolo[3,4-b]pyridine-4-carboxamide
PubChem CID136591790
Molecular FormulaC21H22FN5O2
Molecular Weight395.44 g/mol
Exact Mass395.18
IUPAC NameN-(6-aminospiro[3.3]heptan-2-yl)-6-(3-fluoro-4-hydroxyphenyl)-3-methyl-2H-pyrazolo[3,4-b]pyridine-4-carboxamide
SMILESCc1[nH]nc2nc(-c3ccc(O)c(F)c3)cc(C(=O)NC3CC4(CC(N)C4)C3)c12
InChIInChI=1S/C21H22FN5O2/c1-10-18-14(20(29)24-13-8-21(9-13)6-12(23)7-21)5-16(25-19(18)27-26-10)11-2-3-17(28)15(22)4-11/h2-5,12-13,28H,6-9,23H2,1H3,(H,24,29)(H,25,26,27)
InChIKeyXXHNARNDTOLUGV-UHFFFAOYSA-N
XLogP2.78
TPSA116.92 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.44
LogP ≤ 52.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

6-(3-fluoro-4-hydroxyphenyl)-3-methyl-N-(1-methylpiperidin-3-yl)-2H-pyrazolo[3,4-b]pyridine-4-carboxamide
CID 136591808
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]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
[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
[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
N-(cyclohexylmethyl)-6-(4-hydroxyphenyl)-3-methyl-2H-pyrazolo[3,4-b]pyridine-4-carboxamide
CID 160596837
6-(2-fluoro-4-hydroxyphenyl)-3-methyl-2H-pyrazolo[3,4-b]pyridine-4-carboxylic acid
CID 136507825
3-ethyl-6-(4-hydroxyphenyl)-N-(1-methylpiperidin-3-yl)-2H-pyrazolo[3,4-b]pyridine-4-carboxamide
CID 136591756

Frequently Asked Questions

What is the IUPAC name of N-(6-aminospiro[3.3]heptan-2-yl)-6-(3-fluoro-4-hydroxyphenyl)-3-methyl-2H-pyrazolo[3,4-b]pyridine-4-carboxamide?
The IUPAC name of 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) is N-(6-aminospiro[3.3]heptan-2-yl)-6-(3-fluoro-4-hydroxyphenyl)-3-methyl-2H-pyrazolo[3,4-b]pyridine-4-carboxamide.
What is the SMILES notation for N-(6-aminospiro[3.3]heptan-2-yl)-6-(3-fluoro-4-hydroxyphenyl)-3-methyl-2H-pyrazolo[3,4-b]pyridine-4-carboxamide?
The canonical SMILES for N-(6-aminospiro[3.3]heptan-2-yl)-6-(3-fluoro-4-hydroxyphenyl)-3-methyl-2H-pyrazolo[3,4-b]pyridine-4-carboxamide is Cc1[nH]nc2nc(-c3ccc(O)c(F)c3)cc(C(=O)NC3CC4(CC(N)C4)C3)c12.
What is the InChIKey of N-(6-aminospiro[3.3]heptan-2-yl)-6-(3-fluoro-4-hydroxyphenyl)-3-methyl-2H-pyrazolo[3,4-b]pyridine-4-carboxamide?
The InChIKey is XXHNARNDTOLUGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN5O2/c1-10-18-14(20(29)24-13-8-21(9-13)6-12(23)7-21)5-16(25-19(18)27-26-10)11-2-3-17(28)15(22)4-11/h2-5,12-13,28H,6-9,23H2,1H3,(H,24,29)(H,25,26,27).
What are the key properties of N-(6-aminospiro[3.3]heptan-2-yl)-6-(3-fluoro-4-hydroxyphenyl)-3-methyl-2H-pyrazolo[3,4-b]pyridine-4-carboxamide?
N-(6-aminospiro[3.3]heptan-2-yl)-6-(3-fluoro-4-hydroxyphenyl)-3-methyl-2H-pyrazolo[3,4-b]pyridine-4-carboxamide has a molecular weight of 395.44 g/mol, XLogP of 2.78, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-aminospiro[3.3]heptan-2-yl)-6-(3-fluoro-4-hydroxyphenyl)-3-methyl-2H-pyrazolo[3,4-b]pyridine-4-carboxamide is sourced from PubChem (CID 136591790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).