4-chloro-1-(4-fluorophenyl)-3-methyl-N-(4-propan-2-ylphenyl)pyrazolo[3,4-b]pyridine-5-carboxamide

C23H20ClFN4O — CID 122458849

IUPAC4-chloro-1-(4-fluorophenyl)-3-methyl-N-(4-propan-2-ylphenyl)pyrazolo[3,4-b]pyridine-5-carboxamide
SMILESCc1nn(-c2ccc(F)cc2)c2ncc(C(=O)Nc3ccc(C(C)C)cc3)c(Cl)c12
InChIInChI=1S/C23H20ClFN4O/c1-13(2)15-4-8-17(9-5-15)27-23(30)19-12-26-22-20(21(19)24)14(3)28-29(22)18-10-6-16(25)7-11-18/h4-13H,1-3H3,(H,27,30)
InChIKeyMJXMAGZLWAZTAU-UHFFFAOYSA-N
MW422.89 g/mol
LogP5.90
Rot. Bonds4

About 4-chloro-1-(4-fluorophenyl)-3-methyl-N-(4-propan-2-ylphenyl)pyrazolo[3,4-b]pyridine-5-carboxamide

4-chloro-1-(4-fluorophenyl)-3-methyl-N-(4-propan-2-ylphenyl)pyrazolo[3,4-b]pyridine-5-carboxamide (PubChem CID 122458849) has the molecular formula C23H20ClFN4O and a molecular weight of 422.89 g/mol. Its IUPAC name is 4-chloro-1-(4-fluorophenyl)-3-methyl-N-(4-propan-2-ylphenyl)pyrazolo[3,4-b]pyridine-5-carboxamide.

Molecular Properties

Compound Name4-chloro-1-(4-fluorophenyl)-3-methyl-N-(4-propan-2-ylphenyl)pyrazolo[3,4-b]pyridine-5-carboxamide
PubChem CID122458849
Molecular FormulaC23H20ClFN4O
Molecular Weight422.89 g/mol
Exact Mass422.13
IUPAC Name4-chloro-1-(4-fluorophenyl)-3-methyl-N-(4-propan-2-ylphenyl)pyrazolo[3,4-b]pyridine-5-carboxamide
SMILESCc1nn(-c2ccc(F)cc2)c2ncc(C(=O)Nc3ccc(C(C)C)cc3)c(Cl)c12
InChIInChI=1S/C23H20ClFN4O/c1-13(2)15-4-8-17(9-5-15)27-23(30)19-12-26-22-20(21(19)24)14(3)28-29(22)18-10-6-16(25)7-11-18/h4-13H,1-3H3,(H,27,30)
InChIKeyMJXMAGZLWAZTAU-UHFFFAOYSA-N
XLogP5.90
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.89
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-(4-fluorophenyl)-3-methyl-N-(4-propan-2-ylphenyl)pyrazolo[3,4-b]pyridine-5-carboxamide?
The IUPAC name of 4-chloro-1-(4-fluorophenyl)-3-methyl-N-(4-propan-2-ylphenyl)pyrazolo[3,4-b]pyridine-5-carboxamide (CID 122458849) is 4-chloro-1-(4-fluorophenyl)-3-methyl-N-(4-propan-2-ylphenyl)pyrazolo[3,4-b]pyridine-5-carboxamide.
What is the SMILES notation for 4-chloro-1-(4-fluorophenyl)-3-methyl-N-(4-propan-2-ylphenyl)pyrazolo[3,4-b]pyridine-5-carboxamide?
The canonical SMILES for 4-chloro-1-(4-fluorophenyl)-3-methyl-N-(4-propan-2-ylphenyl)pyrazolo[3,4-b]pyridine-5-carboxamide is Cc1nn(-c2ccc(F)cc2)c2ncc(C(=O)Nc3ccc(C(C)C)cc3)c(Cl)c12.
What is the InChIKey of 4-chloro-1-(4-fluorophenyl)-3-methyl-N-(4-propan-2-ylphenyl)pyrazolo[3,4-b]pyridine-5-carboxamide?
The InChIKey is MJXMAGZLWAZTAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClFN4O/c1-13(2)15-4-8-17(9-5-15)27-23(30)19-12-26-22-20(21(19)24)14(3)28-29(22)18-10-6-16(25)7-11-18/h4-13H,1-3H3,(H,27,30).
What are the key properties of 4-chloro-1-(4-fluorophenyl)-3-methyl-N-(4-propan-2-ylphenyl)pyrazolo[3,4-b]pyridine-5-carboxamide?
4-chloro-1-(4-fluorophenyl)-3-methyl-N-(4-propan-2-ylphenyl)pyrazolo[3,4-b]pyridine-5-carboxamide has a molecular weight of 422.89 g/mol, XLogP of 5.90, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-(4-fluorophenyl)-3-methyl-N-(4-propan-2-ylphenyl)pyrazolo[3,4-b]pyridine-5-carboxamide is sourced from PubChem (CID 122458849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).