4-chloro-N-[(2-chlorophenyl)methyl]-1-(4-fluorophenyl)-3-methylpyrazolo[3,4-b]pyridine-5-carboxamide

C21H15Cl2FN4O — CID 42099541

IUPAC4-chloro-N-[(2-chlorophenyl)methyl]-1-(4-fluorophenyl)-3-methylpyrazolo[3,4-b]pyridine-5-carboxamide
SMILESCc1nn(-c2ccc(F)cc2)c2ncc(C(=O)NCc3ccccc3Cl)c(Cl)c12
InChIInChI=1S/C21H15Cl2FN4O/c1-12-18-19(23)16(21(29)26-10-13-4-2-3-5-17(13)22)11-25-20(18)28(27-12)15-8-6-14(24)7-9-15/h2-9,11H,10H2,1H3,(H,26,29)
InChIKeyOSODJIJULZMAFS-UHFFFAOYSA-N
MW429.28 g/mol
LogP5.10
Rot. Bonds4

About 4-chloro-N-[(2-chlorophenyl)methyl]-1-(4-fluorophenyl)-3-methylpyrazolo[3,4-b]pyridine-5-carboxamide

4-chloro-N-[(2-chlorophenyl)methyl]-1-(4-fluorophenyl)-3-methylpyrazolo[3,4-b]pyridine-5-carboxamide (PubChem CID 42099541) has the molecular formula C21H15Cl2FN4O and a molecular weight of 429.28 g/mol. Its IUPAC name is 4-chloro-N-[(2-chlorophenyl)methyl]-1-(4-fluorophenyl)-3-methylpyrazolo[3,4-b]pyridine-5-carboxamide.

Molecular Properties

Compound Name4-chloro-N-[(2-chlorophenyl)methyl]-1-(4-fluorophenyl)-3-methylpyrazolo[3,4-b]pyridine-5-carboxamide
PubChem CID42099541
Molecular FormulaC21H15Cl2FN4O
Molecular Weight429.28 g/mol
Exact Mass428.06
IUPAC Name4-chloro-N-[(2-chlorophenyl)methyl]-1-(4-fluorophenyl)-3-methylpyrazolo[3,4-b]pyridine-5-carboxamide
SMILESCc1nn(-c2ccc(F)cc2)c2ncc(C(=O)NCc3ccccc3Cl)c(Cl)c12
InChIInChI=1S/C21H15Cl2FN4O/c1-12-18-19(23)16(21(29)26-10-13-4-2-3-5-17(13)22)11-25-20(18)28(27-12)15-8-6-14(24)7-9-15/h2-9,11H,10H2,1H3,(H,26,29)
InChIKeyOSODJIJULZMAFS-UHFFFAOYSA-N
XLogP5.10
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.28
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(2-chlorophenyl)methyl]-1-(4-fluorophenyl)-3-methylpyrazolo[3,4-b]pyridine-5-carboxamide?
The IUPAC name of 4-chloro-N-[(2-chlorophenyl)methyl]-1-(4-fluorophenyl)-3-methylpyrazolo[3,4-b]pyridine-5-carboxamide (CID 42099541) is 4-chloro-N-[(2-chlorophenyl)methyl]-1-(4-fluorophenyl)-3-methylpyrazolo[3,4-b]pyridine-5-carboxamide.
What is the SMILES notation for 4-chloro-N-[(2-chlorophenyl)methyl]-1-(4-fluorophenyl)-3-methylpyrazolo[3,4-b]pyridine-5-carboxamide?
The canonical SMILES for 4-chloro-N-[(2-chlorophenyl)methyl]-1-(4-fluorophenyl)-3-methylpyrazolo[3,4-b]pyridine-5-carboxamide is Cc1nn(-c2ccc(F)cc2)c2ncc(C(=O)NCc3ccccc3Cl)c(Cl)c12.
What is the InChIKey of 4-chloro-N-[(2-chlorophenyl)methyl]-1-(4-fluorophenyl)-3-methylpyrazolo[3,4-b]pyridine-5-carboxamide?
The InChIKey is OSODJIJULZMAFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15Cl2FN4O/c1-12-18-19(23)16(21(29)26-10-13-4-2-3-5-17(13)22)11-25-20(18)28(27-12)15-8-6-14(24)7-9-15/h2-9,11H,10H2,1H3,(H,26,29).
What are the key properties of 4-chloro-N-[(2-chlorophenyl)methyl]-1-(4-fluorophenyl)-3-methylpyrazolo[3,4-b]pyridine-5-carboxamide?
4-chloro-N-[(2-chlorophenyl)methyl]-1-(4-fluorophenyl)-3-methylpyrazolo[3,4-b]pyridine-5-carboxamide has a molecular weight of 429.28 g/mol, XLogP of 5.10, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(2-chlorophenyl)methyl]-1-(4-fluorophenyl)-3-methylpyrazolo[3,4-b]pyridine-5-carboxamide is sourced from PubChem (CID 42099541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).