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

C23H22ClN5O — CID 122442707

IUPAC4-chloro-3-methyl-N-(4-propan-2-ylphenyl)-1-(pyridin-2-ylmethyl)pyrazolo[3,4-b]pyridine-5-carboxamide
SMILESCc1nn(Cc2ccccn2)c2ncc(C(=O)Nc3ccc(C(C)C)cc3)c(Cl)c12
InChIInChI=1S/C23H22ClN5O/c1-14(2)16-7-9-17(10-8-16)27-23(30)19-12-26-22-20(21(19)24)15(3)28-29(22)13-18-6-4-5-11-25-18/h4-12,14H,13H2,1-3H3,(H,27,30)
InChIKeyRNRVHBYPPMMFGS-UHFFFAOYSA-N
MW419.92 g/mol
LogP5.21
Rot. Bonds5

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

4-chloro-3-methyl-N-(4-propan-2-ylphenyl)-1-(pyridin-2-ylmethyl)pyrazolo[3,4-b]pyridine-5-carboxamide (PubChem CID 122442707) has the molecular formula C23H22ClN5O and a molecular weight of 419.92 g/mol. Its IUPAC name is 4-chloro-3-methyl-N-(4-propan-2-ylphenyl)-1-(pyridin-2-ylmethyl)pyrazolo[3,4-b]pyridine-5-carboxamide.

Molecular Properties

Compound Name4-chloro-3-methyl-N-(4-propan-2-ylphenyl)-1-(pyridin-2-ylmethyl)pyrazolo[3,4-b]pyridine-5-carboxamide
PubChem CID122442707
Molecular FormulaC23H22ClN5O
Molecular Weight419.92 g/mol
Exact Mass419.15
IUPAC Name4-chloro-3-methyl-N-(4-propan-2-ylphenyl)-1-(pyridin-2-ylmethyl)pyrazolo[3,4-b]pyridine-5-carboxamide
SMILESCc1nn(Cc2ccccn2)c2ncc(C(=O)Nc3ccc(C(C)C)cc3)c(Cl)c12
InChIInChI=1S/C23H22ClN5O/c1-14(2)16-7-9-17(10-8-16)27-23(30)19-12-26-22-20(21(19)24)15(3)28-29(22)13-18-6-4-5-11-25-18/h4-12,14H,13H2,1-3H3,(H,27,30)
InChIKeyRNRVHBYPPMMFGS-UHFFFAOYSA-N
XLogP5.21
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.92
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-methyl-N-(4-propan-2-ylphenyl)-1-(pyridin-2-ylmethyl)pyrazolo[3,4-b]pyridine-5-carboxamide?
The IUPAC name of 4-chloro-3-methyl-N-(4-propan-2-ylphenyl)-1-(pyridin-2-ylmethyl)pyrazolo[3,4-b]pyridine-5-carboxamide (CID 122442707) is 4-chloro-3-methyl-N-(4-propan-2-ylphenyl)-1-(pyridin-2-ylmethyl)pyrazolo[3,4-b]pyridine-5-carboxamide.
What is the SMILES notation for 4-chloro-3-methyl-N-(4-propan-2-ylphenyl)-1-(pyridin-2-ylmethyl)pyrazolo[3,4-b]pyridine-5-carboxamide?
The canonical SMILES for 4-chloro-3-methyl-N-(4-propan-2-ylphenyl)-1-(pyridin-2-ylmethyl)pyrazolo[3,4-b]pyridine-5-carboxamide is Cc1nn(Cc2ccccn2)c2ncc(C(=O)Nc3ccc(C(C)C)cc3)c(Cl)c12.
What is the InChIKey of 4-chloro-3-methyl-N-(4-propan-2-ylphenyl)-1-(pyridin-2-ylmethyl)pyrazolo[3,4-b]pyridine-5-carboxamide?
The InChIKey is RNRVHBYPPMMFGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN5O/c1-14(2)16-7-9-17(10-8-16)27-23(30)19-12-26-22-20(21(19)24)15(3)28-29(22)13-18-6-4-5-11-25-18/h4-12,14H,13H2,1-3H3,(H,27,30).
What are the key properties of 4-chloro-3-methyl-N-(4-propan-2-ylphenyl)-1-(pyridin-2-ylmethyl)pyrazolo[3,4-b]pyridine-5-carboxamide?
4-chloro-3-methyl-N-(4-propan-2-ylphenyl)-1-(pyridin-2-ylmethyl)pyrazolo[3,4-b]pyridine-5-carboxamide has a molecular weight of 419.92 g/mol, XLogP of 5.21, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-methyl-N-(4-propan-2-ylphenyl)-1-(pyridin-2-ylmethyl)pyrazolo[3,4-b]pyridine-5-carboxamide is sourced from PubChem (CID 122442707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).