4-chloro-N-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxamide

C17H13Cl2F3N4O — CID 46883795

IUPAC4-chloro-N-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxamide
SMILESCc1nn(C)c2ncc(C(=O)NCc3ccc(Cl)c(C(F)(F)F)c3)c(Cl)c12
InChIInChI=1S/C17H13Cl2F3N4O/c1-8-13-14(19)10(7-23-15(13)26(2)25-8)16(27)24-6-9-3-4-12(18)11(5-9)17(20,21)22/h3-5,7H,6H2,1-2H3,(H,24,27)
InChIKeyGOGQOBHFDBPZLG-UHFFFAOYSA-N
MW417.22 g/mol
LogP4.53
Rot. Bonds3

About 4-chloro-N-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxamide

4-chloro-N-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxamide (PubChem CID 46883795) has the molecular formula C17H13Cl2F3N4O and a molecular weight of 417.22 g/mol. Its IUPAC name is 4-chloro-N-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxamide.

Molecular Properties

Compound Name4-chloro-N-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxamide
PubChem CID46883795
Molecular FormulaC17H13Cl2F3N4O
Molecular Weight417.22 g/mol
Exact Mass416.04
IUPAC Name4-chloro-N-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxamide
SMILESCc1nn(C)c2ncc(C(=O)NCc3ccc(Cl)c(C(F)(F)F)c3)c(Cl)c12
InChIInChI=1S/C17H13Cl2F3N4O/c1-8-13-14(19)10(7-23-15(13)26(2)25-8)16(27)24-6-9-3-4-12(18)11(5-9)17(20,21)22/h3-5,7H,6H2,1-2H3,(H,24,27)
InChIKeyGOGQOBHFDBPZLG-UHFFFAOYSA-N
XLogP4.53
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.22
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxamide?
The IUPAC name of 4-chloro-N-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxamide (CID 46883795) is 4-chloro-N-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxamide.
What is the SMILES notation for 4-chloro-N-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxamide?
The canonical SMILES for 4-chloro-N-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxamide is Cc1nn(C)c2ncc(C(=O)NCc3ccc(Cl)c(C(F)(F)F)c3)c(Cl)c12.
What is the InChIKey of 4-chloro-N-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxamide?
The InChIKey is GOGQOBHFDBPZLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13Cl2F3N4O/c1-8-13-14(19)10(7-23-15(13)26(2)25-8)16(27)24-6-9-3-4-12(18)11(5-9)17(20,21)22/h3-5,7H,6H2,1-2H3,(H,24,27).
What are the key properties of 4-chloro-N-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxamide?
4-chloro-N-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxamide has a molecular weight of 417.22 g/mol, XLogP of 4.53, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxamide is sourced from PubChem (CID 46883795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).