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

C17H13Cl2F3N4O — CID 46883794

IUPAC4-chloro-N-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-1-ethylpyrazolo[3,4-b]pyridine-5-carboxamide
SMILESCCn1ncc2c(Cl)c(C(=O)NCc3ccc(Cl)c(C(F)(F)F)c3)cnc21
InChIInChI=1S/C17H13Cl2F3N4O/c1-2-26-15-10(8-25-26)14(19)11(7-23-15)16(27)24-6-9-3-4-13(18)12(5-9)17(20,21)22/h3-5,7-8H,2,6H2,1H3,(H,24,27)
InChIKeyPYIRZSRUGJREBX-UHFFFAOYSA-N
MW417.22 g/mol
LogP4.71
Rot. Bonds4

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

4-chloro-N-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-1-ethylpyrazolo[3,4-b]pyridine-5-carboxamide (PubChem CID 46883794) 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-ethylpyrazolo[3,4-b]pyridine-5-carboxamide.

Molecular Properties

Compound Name4-chloro-N-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-1-ethylpyrazolo[3,4-b]pyridine-5-carboxamide
PubChem CID46883794
Molecular FormulaC17H13Cl2F3N4O
Molecular Weight417.22 g/mol
Exact Mass416.04
IUPAC Name4-chloro-N-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-1-ethylpyrazolo[3,4-b]pyridine-5-carboxamide
SMILESCCn1ncc2c(Cl)c(C(=O)NCc3ccc(Cl)c(C(F)(F)F)c3)cnc21
InChIInChI=1S/C17H13Cl2F3N4O/c1-2-26-15-10(8-25-26)14(19)11(7-23-15)16(27)24-6-9-3-4-13(18)12(5-9)17(20,21)22/h3-5,7-8H,2,6H2,1H3,(H,24,27)
InChIKeyPYIRZSRUGJREBX-UHFFFAOYSA-N
XLogP4.71
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.22
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-chloro-N-[(2,4-dimethylphenyl)methyl]-1-ethylpyrazolo[3,4-b]pyridine-5-carboxamide
CID 46883841
4-chloro-N-(3-(2-(pyridin-4-yl)pyrazolo[1,5-a]pyrimidin-7-yl)phenyl)-3-(trifluoromethyl)benzamide
CID 46883711
N-benzyl-4-chloro-1-methyl-1H-pyrazolo[3,4-b]pyridine-5-carboxamide
CID 46883896
N-(1-(2-(Azepan-1-yl)ethyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl)-2,4-dichlorobenzamide hydrochloride
CID 71222908
2,4-Dichloro-N-(1-(2-(piperidin-1-yl)ethyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl)benzamide hydrochloride
CID 71223427
4-chloro-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-3-(2-pyrazolo[1,5-a]pyrimidin-6-ylethynyl)benzamide
CID 71625409
N-[2-(2-chlorophenyl)ethyl]-7-(difluoromethyl)-5-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 2168967
N-[2-(4-chlorophenyl)ethyl]-7-(difluoromethyl)-5-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 2168987
4-chloro-N-(2-chlorophenyl)-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxamide
CID 610444
WO2022086828, Example 207
CID 163265649
2-chloro-6-(methylamino)-N-(2-phenyl-[1,2,4]triazolo[1,5-a]pyridin-7-yl)pyridine-4-carboxamide
CID 165414921
5-chloro-N-(2-phenyl-[1,2,4]triazolo[1,5-a]pyridin-7-yl)pyridine-3-carboxamide
CID 165415008

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-1-ethylpyrazolo[3,4-b]pyridine-5-carboxamide?
The IUPAC name of 4-chloro-N-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-1-ethylpyrazolo[3,4-b]pyridine-5-carboxamide (CID 46883794) is 4-chloro-N-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-1-ethylpyrazolo[3,4-b]pyridine-5-carboxamide.
What is the SMILES notation for 4-chloro-N-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-1-ethylpyrazolo[3,4-b]pyridine-5-carboxamide?
The canonical SMILES for 4-chloro-N-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-1-ethylpyrazolo[3,4-b]pyridine-5-carboxamide is CCn1ncc2c(Cl)c(C(=O)NCc3ccc(Cl)c(C(F)(F)F)c3)cnc21.
What is the InChIKey of 4-chloro-N-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-1-ethylpyrazolo[3,4-b]pyridine-5-carboxamide?
The InChIKey is PYIRZSRUGJREBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13Cl2F3N4O/c1-2-26-15-10(8-25-26)14(19)11(7-23-15)16(27)24-6-9-3-4-13(18)12(5-9)17(20,21)22/h3-5,7-8H,2,6H2,1H3,(H,24,27).
What are the key properties of 4-chloro-N-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-1-ethylpyrazolo[3,4-b]pyridine-5-carboxamide?
4-chloro-N-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-1-ethylpyrazolo[3,4-b]pyridine-5-carboxamide has a molecular weight of 417.22 g/mol, XLogP of 4.71, 4 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-ethylpyrazolo[3,4-b]pyridine-5-carboxamide is sourced from PubChem (CID 46883794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).