4-chloro-3-methyl-1-[2-(4-methylpiperazin-1-yl)ethyl]-N-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-5-carboxamide

C22H24ClF3N6O — CID 122442581

IUPAC4-chloro-3-methyl-1-[2-(4-methylpiperazin-1-yl)ethyl]-N-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-5-carboxamide
SMILESCc1nn(CCN2CCN(C)CC2)c2ncc(C(=O)Nc3ccc(C(F)(F)F)cc3)c(Cl)c12
InChIInChI=1S/C22H24ClF3N6O/c1-14-18-19(23)17(21(33)28-16-5-3-15(4-6-16)22(24,25)26)13-27-20(18)32(29-14)12-11-31-9-7-30(2)8-10-31/h3-6,13H,7-12H2,1-2H3,(H,28,33)
InChIKeyADRBVWUVTYXYLI-UHFFFAOYSA-N
MW480.92 g/mol
LogP3.91
Rot. Bonds5

About 4-chloro-3-methyl-1-[2-(4-methylpiperazin-1-yl)ethyl]-N-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-5-carboxamide

4-chloro-3-methyl-1-[2-(4-methylpiperazin-1-yl)ethyl]-N-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-5-carboxamide (PubChem CID 122442581) has the molecular formula C22H24ClF3N6O and a molecular weight of 480.92 g/mol. Its IUPAC name is 4-chloro-3-methyl-1-[2-(4-methylpiperazin-1-yl)ethyl]-N-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-5-carboxamide.

Molecular Properties

Compound Name4-chloro-3-methyl-1-[2-(4-methylpiperazin-1-yl)ethyl]-N-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-5-carboxamide
PubChem CID122442581
Molecular FormulaC22H24ClF3N6O
Molecular Weight480.92 g/mol
Exact Mass480.17
IUPAC Name4-chloro-3-methyl-1-[2-(4-methylpiperazin-1-yl)ethyl]-N-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-5-carboxamide
SMILESCc1nn(CCN2CCN(C)CC2)c2ncc(C(=O)Nc3ccc(C(F)(F)F)cc3)c(Cl)c12
InChIInChI=1S/C22H24ClF3N6O/c1-14-18-19(23)17(21(33)28-16-5-3-15(4-6-16)22(24,25)26)13-27-20(18)32(29-14)12-11-31-9-7-30(2)8-10-31/h3-6,13H,7-12H2,1-2H3,(H,28,33)
InChIKeyADRBVWUVTYXYLI-UHFFFAOYSA-N
XLogP3.91
TPSA66.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.92
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-methyl-1-[2-(4-methylpiperazin-1-yl)ethyl]-N-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-5-carboxamide?
The IUPAC name of 4-chloro-3-methyl-1-[2-(4-methylpiperazin-1-yl)ethyl]-N-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-5-carboxamide (CID 122442581) is 4-chloro-3-methyl-1-[2-(4-methylpiperazin-1-yl)ethyl]-N-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-5-carboxamide.
What is the SMILES notation for 4-chloro-3-methyl-1-[2-(4-methylpiperazin-1-yl)ethyl]-N-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-5-carboxamide?
The canonical SMILES for 4-chloro-3-methyl-1-[2-(4-methylpiperazin-1-yl)ethyl]-N-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-5-carboxamide is Cc1nn(CCN2CCN(C)CC2)c2ncc(C(=O)Nc3ccc(C(F)(F)F)cc3)c(Cl)c12.
What is the InChIKey of 4-chloro-3-methyl-1-[2-(4-methylpiperazin-1-yl)ethyl]-N-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-5-carboxamide?
The InChIKey is ADRBVWUVTYXYLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClF3N6O/c1-14-18-19(23)17(21(33)28-16-5-3-15(4-6-16)22(24,25)26)13-27-20(18)32(29-14)12-11-31-9-7-30(2)8-10-31/h3-6,13H,7-12H2,1-2H3,(H,28,33).
What are the key properties of 4-chloro-3-methyl-1-[2-(4-methylpiperazin-1-yl)ethyl]-N-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-5-carboxamide?
4-chloro-3-methyl-1-[2-(4-methylpiperazin-1-yl)ethyl]-N-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-5-carboxamide has a molecular weight of 480.92 g/mol, XLogP of 3.91, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-methyl-1-[2-(4-methylpiperazin-1-yl)ethyl]-N-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-5-carboxamide is sourced from PubChem (CID 122442581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).