4-chloro-N-(4-chlorophenyl)-3-methyl-1-[(6-methyl-2-pyridinyl)methyl]pyrazolo[3,4-b]pyridine-5-carboxamide

C21H17Cl2N5O — CID 122457300

IUPAC4-chloro-N-(4-chlorophenyl)-3-methyl-1-[(6-methyl-2-pyridinyl)methyl]pyrazolo[3,4-b]pyridine-5-carboxamide
SMILESCc1cccc(Cn2nc(C)c3c(Cl)c(C(=O)Nc4ccc(Cl)cc4)cnc32)n1
InChIInChI=1S/C21H17Cl2N5O/c1-12-4-3-5-16(25-12)11-28-20-18(13(2)27-28)19(23)17(10-24-20)21(29)26-15-8-6-14(22)7-9-15/h3-10H,11H2,1-2H3,(H,26,29)
InChIKeyCGWCBYMYZWRJDS-UHFFFAOYSA-N
MW426.31 g/mol
LogP5.05
Rot. Bonds4

About 4-chloro-N-(4-chlorophenyl)-3-methyl-1-[(6-methyl-2-pyridinyl)methyl]pyrazolo[3,4-b]pyridine-5-carboxamide

4-chloro-N-(4-chlorophenyl)-3-methyl-1-[(6-methyl-2-pyridinyl)methyl]pyrazolo[3,4-b]pyridine-5-carboxamide (PubChem CID 122457300) has the molecular formula C21H17Cl2N5O and a molecular weight of 426.31 g/mol. Its IUPAC name is 4-chloro-N-(4-chlorophenyl)-3-methyl-1-[(6-methyl-2-pyridinyl)methyl]pyrazolo[3,4-b]pyridine-5-carboxamide.

Molecular Properties

Compound Name4-chloro-N-(4-chlorophenyl)-3-methyl-1-[(6-methyl-2-pyridinyl)methyl]pyrazolo[3,4-b]pyridine-5-carboxamide
PubChem CID122457300
Molecular FormulaC21H17Cl2N5O
Molecular Weight426.31 g/mol
Exact Mass425.08
IUPAC Name4-chloro-N-(4-chlorophenyl)-3-methyl-1-[(6-methyl-2-pyridinyl)methyl]pyrazolo[3,4-b]pyridine-5-carboxamide
SMILESCc1cccc(Cn2nc(C)c3c(Cl)c(C(=O)Nc4ccc(Cl)cc4)cnc32)n1
InChIInChI=1S/C21H17Cl2N5O/c1-12-4-3-5-16(25-12)11-28-20-18(13(2)27-28)19(23)17(10-24-20)21(29)26-15-8-6-14(22)7-9-15/h3-10H,11H2,1-2H3,(H,26,29)
InChIKeyCGWCBYMYZWRJDS-UHFFFAOYSA-N
XLogP5.05
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.31
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(4-chlorophenyl)-3-methyl-1-[(6-methyl-2-pyridinyl)methyl]pyrazolo[3,4-b]pyridine-5-carboxamide?
The IUPAC name of 4-chloro-N-(4-chlorophenyl)-3-methyl-1-[(6-methyl-2-pyridinyl)methyl]pyrazolo[3,4-b]pyridine-5-carboxamide (CID 122457300) is 4-chloro-N-(4-chlorophenyl)-3-methyl-1-[(6-methyl-2-pyridinyl)methyl]pyrazolo[3,4-b]pyridine-5-carboxamide.
What is the SMILES notation for 4-chloro-N-(4-chlorophenyl)-3-methyl-1-[(6-methyl-2-pyridinyl)methyl]pyrazolo[3,4-b]pyridine-5-carboxamide?
The canonical SMILES for 4-chloro-N-(4-chlorophenyl)-3-methyl-1-[(6-methyl-2-pyridinyl)methyl]pyrazolo[3,4-b]pyridine-5-carboxamide is Cc1cccc(Cn2nc(C)c3c(Cl)c(C(=O)Nc4ccc(Cl)cc4)cnc32)n1.
What is the InChIKey of 4-chloro-N-(4-chlorophenyl)-3-methyl-1-[(6-methyl-2-pyridinyl)methyl]pyrazolo[3,4-b]pyridine-5-carboxamide?
The InChIKey is CGWCBYMYZWRJDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17Cl2N5O/c1-12-4-3-5-16(25-12)11-28-20-18(13(2)27-28)19(23)17(10-24-20)21(29)26-15-8-6-14(22)7-9-15/h3-10H,11H2,1-2H3,(H,26,29).
What are the key properties of 4-chloro-N-(4-chlorophenyl)-3-methyl-1-[(6-methyl-2-pyridinyl)methyl]pyrazolo[3,4-b]pyridine-5-carboxamide?
4-chloro-N-(4-chlorophenyl)-3-methyl-1-[(6-methyl-2-pyridinyl)methyl]pyrazolo[3,4-b]pyridine-5-carboxamide has a molecular weight of 426.31 g/mol, XLogP of 5.05, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(4-chlorophenyl)-3-methyl-1-[(6-methyl-2-pyridinyl)methyl]pyrazolo[3,4-b]pyridine-5-carboxamide is sourced from PubChem (CID 122457300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).