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

C21H20ClF3N4O — CID 122442583

IUPAC4-chloro-1-cyclohexyl-3-methyl-N-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-5-carboxamide
SMILESCc1nn(C2CCCCC2)c2ncc(C(=O)Nc3ccc(C(F)(F)F)cc3)c(Cl)c12
InChIInChI=1S/C21H20ClF3N4O/c1-12-17-18(22)16(11-26-19(17)29(28-12)15-5-3-2-4-6-15)20(30)27-14-9-7-13(8-10-14)21(23,24)25/h7-11,15H,2-6H2,1H3,(H,27,30)
InChIKeyWPOHOVCJOCGVRF-UHFFFAOYSA-N
MW436.87 g/mol
LogP6.17
Rot. Bonds3

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

4-chloro-1-cyclohexyl-3-methyl-N-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-5-carboxamide (PubChem CID 122442583) has the molecular formula C21H20ClF3N4O and a molecular weight of 436.87 g/mol. Its IUPAC name is 4-chloro-1-cyclohexyl-3-methyl-N-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-5-carboxamide.

Molecular Properties

Compound Name4-chloro-1-cyclohexyl-3-methyl-N-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-5-carboxamide
PubChem CID122442583
Molecular FormulaC21H20ClF3N4O
Molecular Weight436.87 g/mol
Exact Mass436.13
IUPAC Name4-chloro-1-cyclohexyl-3-methyl-N-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-5-carboxamide
SMILESCc1nn(C2CCCCC2)c2ncc(C(=O)Nc3ccc(C(F)(F)F)cc3)c(Cl)c12
InChIInChI=1S/C21H20ClF3N4O/c1-12-17-18(22)16(11-26-19(17)29(28-12)15-5-3-2-4-6-15)20(30)27-14-9-7-13(8-10-14)21(23,24)25/h7-11,15H,2-6H2,1H3,(H,27,30)
InChIKeyWPOHOVCJOCGVRF-UHFFFAOYSA-N
XLogP6.17
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.87
LogP ≤ 56.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-cyclohexyl-3-methyl-N-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-5-carboxamide?
The IUPAC name of 4-chloro-1-cyclohexyl-3-methyl-N-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-5-carboxamide (CID 122442583) is 4-chloro-1-cyclohexyl-3-methyl-N-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-5-carboxamide.
What is the SMILES notation for 4-chloro-1-cyclohexyl-3-methyl-N-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-5-carboxamide?
The canonical SMILES for 4-chloro-1-cyclohexyl-3-methyl-N-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-5-carboxamide is Cc1nn(C2CCCCC2)c2ncc(C(=O)Nc3ccc(C(F)(F)F)cc3)c(Cl)c12.
What is the InChIKey of 4-chloro-1-cyclohexyl-3-methyl-N-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-5-carboxamide?
The InChIKey is WPOHOVCJOCGVRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClF3N4O/c1-12-17-18(22)16(11-26-19(17)29(28-12)15-5-3-2-4-6-15)20(30)27-14-9-7-13(8-10-14)21(23,24)25/h7-11,15H,2-6H2,1H3,(H,27,30).
What are the key properties of 4-chloro-1-cyclohexyl-3-methyl-N-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-5-carboxamide?
4-chloro-1-cyclohexyl-3-methyl-N-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-5-carboxamide has a molecular weight of 436.87 g/mol, XLogP of 6.17, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-cyclohexyl-3-methyl-N-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-5-carboxamide is sourced from PubChem (CID 122442583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).