1-ethyl-N-[4-(methylsulfonylmethyl)phenyl]-4-[(4-oxocyclohexyl)amino]pyrazolo[3,4-b]pyridine-5-carboxamide

C23H27N5O4S — CID 69010492

IUPAC1-ethyl-N-[4-(methylsulfonylmethyl)phenyl]-4-[(4-oxocyclohexyl)amino]pyrazolo[3,4-b]pyridine-5-carboxamide
SMILESCCn1ncc2c(NC3CCC(=O)CC3)c(C(=O)Nc3ccc(CS(C)(=O)=O)cc3)cnc21
InChIInChI=1S/C23H27N5O4S/c1-3-28-22-19(13-25-28)21(26-16-8-10-18(29)11-9-16)20(12-24-22)23(30)27-17-6-4-15(5-7-17)14-33(2,31)32/h4-7,12-13,16H,3,8-11,14H2,1-2H3,(H,24,26)(H,27,30)
InChIKeyOEYBZFFKOBXXGG-UHFFFAOYSA-N
MW469.57 g/mol
LogP3.17
Rot. Bonds7

About 1-ethyl-N-[4-(methylsulfonylmethyl)phenyl]-4-[(4-oxocyclohexyl)amino]pyrazolo[3,4-b]pyridine-5-carboxamide

1-ethyl-N-[4-(methylsulfonylmethyl)phenyl]-4-[(4-oxocyclohexyl)amino]pyrazolo[3,4-b]pyridine-5-carboxamide (PubChem CID 69010492) has the molecular formula C23H27N5O4S and a molecular weight of 469.57 g/mol. Its IUPAC name is 1-ethyl-N-[4-(methylsulfonylmethyl)phenyl]-4-[(4-oxocyclohexyl)amino]pyrazolo[3,4-b]pyridine-5-carboxamide.

Molecular Properties

Compound Name1-ethyl-N-[4-(methylsulfonylmethyl)phenyl]-4-[(4-oxocyclohexyl)amino]pyrazolo[3,4-b]pyridine-5-carboxamide
PubChem CID69010492
Molecular FormulaC23H27N5O4S
Molecular Weight469.57 g/mol
Exact Mass469.18
IUPAC Name1-ethyl-N-[4-(methylsulfonylmethyl)phenyl]-4-[(4-oxocyclohexyl)amino]pyrazolo[3,4-b]pyridine-5-carboxamide
SMILESCCn1ncc2c(NC3CCC(=O)CC3)c(C(=O)Nc3ccc(CS(C)(=O)=O)cc3)cnc21
InChIInChI=1S/C23H27N5O4S/c1-3-28-22-19(13-25-28)21(26-16-8-10-18(29)11-9-16)20(12-24-22)23(30)27-17-6-4-15(5-7-17)14-33(2,31)32/h4-7,12-13,16H,3,8-11,14H2,1-2H3,(H,24,26)(H,27,30)
InChIKeyOEYBZFFKOBXXGG-UHFFFAOYSA-N
XLogP3.17
TPSA123.05 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.57
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-N-[4-(methylsulfonylmethyl)phenyl]-4-[(4-oxocyclohexyl)amino]pyrazolo[3,4-b]pyridine-5-carboxamide?
The IUPAC name of 1-ethyl-N-[4-(methylsulfonylmethyl)phenyl]-4-[(4-oxocyclohexyl)amino]pyrazolo[3,4-b]pyridine-5-carboxamide (CID 69010492) is 1-ethyl-N-[4-(methylsulfonylmethyl)phenyl]-4-[(4-oxocyclohexyl)amino]pyrazolo[3,4-b]pyridine-5-carboxamide.
What is the SMILES notation for 1-ethyl-N-[4-(methylsulfonylmethyl)phenyl]-4-[(4-oxocyclohexyl)amino]pyrazolo[3,4-b]pyridine-5-carboxamide?
The canonical SMILES for 1-ethyl-N-[4-(methylsulfonylmethyl)phenyl]-4-[(4-oxocyclohexyl)amino]pyrazolo[3,4-b]pyridine-5-carboxamide is CCn1ncc2c(NC3CCC(=O)CC3)c(C(=O)Nc3ccc(CS(C)(=O)=O)cc3)cnc21.
What is the InChIKey of 1-ethyl-N-[4-(methylsulfonylmethyl)phenyl]-4-[(4-oxocyclohexyl)amino]pyrazolo[3,4-b]pyridine-5-carboxamide?
The InChIKey is OEYBZFFKOBXXGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O4S/c1-3-28-22-19(13-25-28)21(26-16-8-10-18(29)11-9-16)20(12-24-22)23(30)27-17-6-4-15(5-7-17)14-33(2,31)32/h4-7,12-13,16H,3,8-11,14H2,1-2H3,(H,24,26)(H,27,30).
What are the key properties of 1-ethyl-N-[4-(methylsulfonylmethyl)phenyl]-4-[(4-oxocyclohexyl)amino]pyrazolo[3,4-b]pyridine-5-carboxamide?
1-ethyl-N-[4-(methylsulfonylmethyl)phenyl]-4-[(4-oxocyclohexyl)amino]pyrazolo[3,4-b]pyridine-5-carboxamide has a molecular weight of 469.57 g/mol, XLogP of 3.17, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-N-[4-(methylsulfonylmethyl)phenyl]-4-[(4-oxocyclohexyl)amino]pyrazolo[3,4-b]pyridine-5-carboxamide is sourced from PubChem (CID 69010492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).