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

C23H20ClFN4O2 — CID 122458353

IUPAC4-chloro-1-(4-fluorophenyl)-3-methyl-N-(4-propan-2-yloxyphenyl)pyrazolo[3,4-b]pyridine-5-carboxamide
SMILESCc1nn(-c2ccc(F)cc2)c2ncc(C(=O)Nc3ccc(OC(C)C)cc3)c(Cl)c12
InChIInChI=1S/C23H20ClFN4O2/c1-13(2)31-18-10-6-16(7-11-18)27-23(30)19-12-26-22-20(21(19)24)14(3)28-29(22)17-8-4-15(25)5-9-17/h4-13H,1-3H3,(H,27,30)
InChIKeyFCGGWTYQMUJPOP-UHFFFAOYSA-N
MW438.89 g/mol
LogP5.56
Rot. Bonds5

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

4-chloro-1-(4-fluorophenyl)-3-methyl-N-(4-propan-2-yloxyphenyl)pyrazolo[3,4-b]pyridine-5-carboxamide (PubChem CID 122458353) has the molecular formula C23H20ClFN4O2 and a molecular weight of 438.89 g/mol. Its IUPAC name is 4-chloro-1-(4-fluorophenyl)-3-methyl-N-(4-propan-2-yloxyphenyl)pyrazolo[3,4-b]pyridine-5-carboxamide.

Molecular Properties

Compound Name4-chloro-1-(4-fluorophenyl)-3-methyl-N-(4-propan-2-yloxyphenyl)pyrazolo[3,4-b]pyridine-5-carboxamide
PubChem CID122458353
Molecular FormulaC23H20ClFN4O2
Molecular Weight438.89 g/mol
Exact Mass438.13
IUPAC Name4-chloro-1-(4-fluorophenyl)-3-methyl-N-(4-propan-2-yloxyphenyl)pyrazolo[3,4-b]pyridine-5-carboxamide
SMILESCc1nn(-c2ccc(F)cc2)c2ncc(C(=O)Nc3ccc(OC(C)C)cc3)c(Cl)c12
InChIInChI=1S/C23H20ClFN4O2/c1-13(2)31-18-10-6-16(7-11-18)27-23(30)19-12-26-22-20(21(19)24)14(3)28-29(22)17-8-4-15(25)5-9-17/h4-13H,1-3H3,(H,27,30)
InChIKeyFCGGWTYQMUJPOP-UHFFFAOYSA-N
XLogP5.56
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.89
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-(4-fluorophenyl)-3-methyl-N-(4-propan-2-yloxyphenyl)pyrazolo[3,4-b]pyridine-5-carboxamide?
The IUPAC name of 4-chloro-1-(4-fluorophenyl)-3-methyl-N-(4-propan-2-yloxyphenyl)pyrazolo[3,4-b]pyridine-5-carboxamide (CID 122458353) is 4-chloro-1-(4-fluorophenyl)-3-methyl-N-(4-propan-2-yloxyphenyl)pyrazolo[3,4-b]pyridine-5-carboxamide.
What is the SMILES notation for 4-chloro-1-(4-fluorophenyl)-3-methyl-N-(4-propan-2-yloxyphenyl)pyrazolo[3,4-b]pyridine-5-carboxamide?
The canonical SMILES for 4-chloro-1-(4-fluorophenyl)-3-methyl-N-(4-propan-2-yloxyphenyl)pyrazolo[3,4-b]pyridine-5-carboxamide is Cc1nn(-c2ccc(F)cc2)c2ncc(C(=O)Nc3ccc(OC(C)C)cc3)c(Cl)c12.
What is the InChIKey of 4-chloro-1-(4-fluorophenyl)-3-methyl-N-(4-propan-2-yloxyphenyl)pyrazolo[3,4-b]pyridine-5-carboxamide?
The InChIKey is FCGGWTYQMUJPOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClFN4O2/c1-13(2)31-18-10-6-16(7-11-18)27-23(30)19-12-26-22-20(21(19)24)14(3)28-29(22)17-8-4-15(25)5-9-17/h4-13H,1-3H3,(H,27,30).
What are the key properties of 4-chloro-1-(4-fluorophenyl)-3-methyl-N-(4-propan-2-yloxyphenyl)pyrazolo[3,4-b]pyridine-5-carboxamide?
4-chloro-1-(4-fluorophenyl)-3-methyl-N-(4-propan-2-yloxyphenyl)pyrazolo[3,4-b]pyridine-5-carboxamide has a molecular weight of 438.89 g/mol, XLogP of 5.56, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-(4-fluorophenyl)-3-methyl-N-(4-propan-2-yloxyphenyl)pyrazolo[3,4-b]pyridine-5-carboxamide is sourced from PubChem (CID 122458353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).