(4-phenylpiperidin-1-yl)-[5-(4-propan-2-ylsulfonylphenyl)-2H-pyrazolo[3,4-b]pyridin-3-yl]methanone

C27H28N4O3S — CID 166124452

IUPAC(4-phenylpiperidin-1-yl)-[5-(4-propan-2-ylsulfonylphenyl)-2H-pyrazolo[3,4-b]pyridin-3-yl]methanone
SMILESCC(C)S(=O)(=O)c1ccc(-c2cnc3n[nH]c(C(=O)N4CCC(c5ccccc5)CC4)c3c2)cc1
InChIInChI=1S/C27H28N4O3S/c1-18(2)35(33,34)23-10-8-20(9-11-23)22-16-24-25(29-30-26(24)28-17-22)27(32)31-14-12-21(13-15-31)19-6-4-3-5-7-19/h3-11,16-18,21H,12-15H2,1-2H3,(H,28,29,30)
InChIKeyBJMCYVQDQFFFDK-UHFFFAOYSA-N
MW488.61 g/mol
LogP4.83
Rot. Bonds5

About (4-phenylpiperidin-1-yl)-[5-(4-propan-2-ylsulfonylphenyl)-2H-pyrazolo[3,4-b]pyridin-3-yl]methanone

(4-phenylpiperidin-1-yl)-[5-(4-propan-2-ylsulfonylphenyl)-2H-pyrazolo[3,4-b]pyridin-3-yl]methanone (PubChem CID 166124452) has the molecular formula C27H28N4O3S and a molecular weight of 488.61 g/mol. Its IUPAC name is (4-phenylpiperidin-1-yl)-[5-(4-propan-2-ylsulfonylphenyl)-2H-pyrazolo[3,4-b]pyridin-3-yl]methanone.

Molecular Properties

Compound Name(4-phenylpiperidin-1-yl)-[5-(4-propan-2-ylsulfonylphenyl)-2H-pyrazolo[3,4-b]pyridin-3-yl]methanone
PubChem CID166124452
Molecular FormulaC27H28N4O3S
Molecular Weight488.61 g/mol
Exact Mass488.19
IUPAC Name(4-phenylpiperidin-1-yl)-[5-(4-propan-2-ylsulfonylphenyl)-2H-pyrazolo[3,4-b]pyridin-3-yl]methanone
SMILESCC(C)S(=O)(=O)c1ccc(-c2cnc3n[nH]c(C(=O)N4CCC(c5ccccc5)CC4)c3c2)cc1
InChIInChI=1S/C27H28N4O3S/c1-18(2)35(33,34)23-10-8-20(9-11-23)22-16-24-25(29-30-26(24)28-17-22)27(32)31-14-12-21(13-15-31)19-6-4-3-5-7-19/h3-11,16-18,21H,12-15H2,1-2H3,(H,28,29,30)
InChIKeyBJMCYVQDQFFFDK-UHFFFAOYSA-N
XLogP4.83
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.61
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4-phenylpiperidin-1-yl)-[5-(4-propan-2-ylsulfonylphenyl)-2H-pyrazolo[3,4-b]pyridin-3-yl]methanone?
The IUPAC name of (4-phenylpiperidin-1-yl)-[5-(4-propan-2-ylsulfonylphenyl)-2H-pyrazolo[3,4-b]pyridin-3-yl]methanone (CID 166124452) is (4-phenylpiperidin-1-yl)-[5-(4-propan-2-ylsulfonylphenyl)-2H-pyrazolo[3,4-b]pyridin-3-yl]methanone.
What is the SMILES notation for (4-phenylpiperidin-1-yl)-[5-(4-propan-2-ylsulfonylphenyl)-2H-pyrazolo[3,4-b]pyridin-3-yl]methanone?
The canonical SMILES for (4-phenylpiperidin-1-yl)-[5-(4-propan-2-ylsulfonylphenyl)-2H-pyrazolo[3,4-b]pyridin-3-yl]methanone is CC(C)S(=O)(=O)c1ccc(-c2cnc3n[nH]c(C(=O)N4CCC(c5ccccc5)CC4)c3c2)cc1.
What is the InChIKey of (4-phenylpiperidin-1-yl)-[5-(4-propan-2-ylsulfonylphenyl)-2H-pyrazolo[3,4-b]pyridin-3-yl]methanone?
The InChIKey is BJMCYVQDQFFFDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O3S/c1-18(2)35(33,34)23-10-8-20(9-11-23)22-16-24-25(29-30-26(24)28-17-22)27(32)31-14-12-21(13-15-31)19-6-4-3-5-7-19/h3-11,16-18,21H,12-15H2,1-2H3,(H,28,29,30).
What are the key properties of (4-phenylpiperidin-1-yl)-[5-(4-propan-2-ylsulfonylphenyl)-2H-pyrazolo[3,4-b]pyridin-3-yl]methanone?
(4-phenylpiperidin-1-yl)-[5-(4-propan-2-ylsulfonylphenyl)-2H-pyrazolo[3,4-b]pyridin-3-yl]methanone has a molecular weight of 488.61 g/mol, XLogP of 4.83, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-phenylpiperidin-1-yl)-[5-(4-propan-2-ylsulfonylphenyl)-2H-pyrazolo[3,4-b]pyridin-3-yl]methanone is sourced from PubChem (CID 166124452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).