3-[2-(3H-azepin-6-yl)piperidin-1-yl]sulfonyl-2H-pyrazolo[3,4-b]pyridine

C17H19N5O2S — CID 143465834

IUPAC3-[2-(3H-azepin-6-yl)piperidin-1-yl]sulfonyl-2H-pyrazolo[3,4-b]pyridine
SMILESO=S(=O)(c1[nH]nc2ncccc12)N1CCCCC1C1=CN=CCC=C1
InChIInChI=1S/C17H19N5O2S/c23-25(24,17-14-7-5-10-19-16(14)20-21-17)22-11-4-2-8-15(22)13-6-1-3-9-18-12-13/h1,5-7,9-10,12,15H,2-4,8,11H2,(H,19,20,21)
InChIKeyXNMOJAQGSRTDEK-UHFFFAOYSA-N
MW357.44 g/mol
LogP2.42
Rot. Bonds3

About 3-[2-(3H-azepin-6-yl)piperidin-1-yl]sulfonyl-2H-pyrazolo[3,4-b]pyridine

3-[2-(3H-azepin-6-yl)piperidin-1-yl]sulfonyl-2H-pyrazolo[3,4-b]pyridine (PubChem CID 143465834) has the molecular formula C17H19N5O2S and a molecular weight of 357.44 g/mol. Its IUPAC name is 3-[2-(3H-azepin-6-yl)piperidin-1-yl]sulfonyl-2H-pyrazolo[3,4-b]pyridine.

Molecular Properties

Compound Name3-[2-(3H-azepin-6-yl)piperidin-1-yl]sulfonyl-2H-pyrazolo[3,4-b]pyridine
PubChem CID143465834
Molecular FormulaC17H19N5O2S
Molecular Weight357.44 g/mol
Exact Mass357.13
IUPAC Name3-[2-(3H-azepin-6-yl)piperidin-1-yl]sulfonyl-2H-pyrazolo[3,4-b]pyridine
SMILESO=S(=O)(c1[nH]nc2ncccc12)N1CCCCC1C1=CN=CCC=C1
InChIInChI=1S/C17H19N5O2S/c23-25(24,17-14-7-5-10-19-16(14)20-21-17)22-11-4-2-8-15(22)13-6-1-3-9-18-12-13/h1,5-7,9-10,12,15H,2-4,8,11H2,(H,19,20,21)
InChIKeyXNMOJAQGSRTDEK-UHFFFAOYSA-N
XLogP2.42
TPSA91.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.44
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2H-pyrazolo[3,4-b]pyridin-3-ylsulfonyl)pyrrolidin-3-ol
CID 16738972
3-(2H-pyrazolo[3,4-b]pyridin-3-ylsulfonyl)-3-azabicyclo[3.1.0]hexane-2-carboxylic acid
CID 73317077
1-(2-methylphenyl)sulfonyl-2-(1H-pyrazol-5-yl)piperidine
CID 118741478
1-(3-fluorophenyl)sulfonyl-2-(1H-pyrazol-5-yl)piperidine
CID 118740396
N-[(2R,3S)-3-hydroxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-2H-pyrazolo[3,4-b]pyridine-3-sulfonamide
CID 58939070
[(3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(2H-pyrazolo[3,4-b]pyridin-3-yl)methanone
CID 167808185
2-hydroxy-1-[(3R)-3-(2H-pyrazolo[3,4-b]pyridin-3-yl)pyrrolidin-1-yl]ethanone
CID 125008304
(2S)-1-(4-fluorophenyl)sulfonyl-2-(2H-tetrazol-5-yl)piperidine
CID 57164014
2-[(2S)-1-pyridin-3-ylsulfonylpiperidin-2-yl]-1H-benzimidazole
CID 95828932
7-[1-(benzenesulfonyl)piperidin-2-yl]-5-methylimidazo[1,2-a]pyrimidine
CID 110118141
4-[(2S)-2-pyridin-2-ylpiperidine-1-carbonyl]-2H-phthalazin-1-one
CID 99953113
3-[2-(1H-pyrazol-5-yl)pyrrolidin-1-yl]sulfonylpyridine
CID 110271118

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3H-azepin-6-yl)piperidin-1-yl]sulfonyl-2H-pyrazolo[3,4-b]pyridine?
The IUPAC name of 3-[2-(3H-azepin-6-yl)piperidin-1-yl]sulfonyl-2H-pyrazolo[3,4-b]pyridine (CID 143465834) is 3-[2-(3H-azepin-6-yl)piperidin-1-yl]sulfonyl-2H-pyrazolo[3,4-b]pyridine.
What is the SMILES notation for 3-[2-(3H-azepin-6-yl)piperidin-1-yl]sulfonyl-2H-pyrazolo[3,4-b]pyridine?
The canonical SMILES for 3-[2-(3H-azepin-6-yl)piperidin-1-yl]sulfonyl-2H-pyrazolo[3,4-b]pyridine is O=S(=O)(c1[nH]nc2ncccc12)N1CCCCC1C1=CN=CCC=C1.
What is the InChIKey of 3-[2-(3H-azepin-6-yl)piperidin-1-yl]sulfonyl-2H-pyrazolo[3,4-b]pyridine?
The InChIKey is XNMOJAQGSRTDEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5O2S/c23-25(24,17-14-7-5-10-19-16(14)20-21-17)22-11-4-2-8-15(22)13-6-1-3-9-18-12-13/h1,5-7,9-10,12,15H,2-4,8,11H2,(H,19,20,21).
What are the key properties of 3-[2-(3H-azepin-6-yl)piperidin-1-yl]sulfonyl-2H-pyrazolo[3,4-b]pyridine?
3-[2-(3H-azepin-6-yl)piperidin-1-yl]sulfonyl-2H-pyrazolo[3,4-b]pyridine has a molecular weight of 357.44 g/mol, XLogP of 2.42, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3H-azepin-6-yl)piperidin-1-yl]sulfonyl-2H-pyrazolo[3,4-b]pyridine is sourced from PubChem (CID 143465834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).