N,1,3-trimethyl-4-[3-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propylamino]pyrazolo[3,4-b]pyridine-5-carboxamide

C25H32F3N7O2 — CID 10697270

IUPACN,1,3-trimethyl-4-[3-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propylamino]pyrazolo[3,4-b]pyridine-5-carboxamide
SMILESCNC(=O)c1cnc2c(c(C)nn2C)c1NCCCN1CCN(c2ccccc2OCC(F)(F)F)CC1
InChIInChI=1S/C25H32F3N7O2/c1-17-21-22(18(24(36)29-2)15-31-23(21)33(3)32-17)30-9-6-10-34-11-13-35(14-12-34)19-7-4-5-8-20(19)37-16-25(26,27)28/h4-5,7-8,15H,6,9-14,16H2,1-3H3,(H,29,36)(H,30,31)
InChIKeyBOCOQKWHWGXVMJ-UHFFFAOYSA-N
MW519.57 g/mol
LogP3.20
Rot. Bonds9

About N,1,3-trimethyl-4-[3-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propylamino]pyrazolo[3,4-b]pyridine-5-carboxamide

N,1,3-trimethyl-4-[3-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propylamino]pyrazolo[3,4-b]pyridine-5-carboxamide (PubChem CID 10697270) has the molecular formula C25H32F3N7O2 and a molecular weight of 519.57 g/mol. Its IUPAC name is N,1,3-trimethyl-4-[3-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propylamino]pyrazolo[3,4-b]pyridine-5-carboxamide.

Molecular Properties

Compound NameN,1,3-trimethyl-4-[3-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propylamino]pyrazolo[3,4-b]pyridine-5-carboxamide
PubChem CID10697270
Molecular FormulaC25H32F3N7O2
Molecular Weight519.57 g/mol
Exact Mass519.26
IUPAC NameN,1,3-trimethyl-4-[3-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propylamino]pyrazolo[3,4-b]pyridine-5-carboxamide
SMILESCNC(=O)c1cnc2c(c(C)nn2C)c1NCCCN1CCN(c2ccccc2OCC(F)(F)F)CC1
InChIInChI=1S/C25H32F3N7O2/c1-17-21-22(18(24(36)29-2)15-31-23(21)33(3)32-17)30-9-6-10-34-11-13-35(14-12-34)19-7-4-5-8-20(19)37-16-25(26,27)28/h4-5,7-8,15H,6,9-14,16H2,1-3H3,(H,29,36)(H,30,31)
InChIKeyBOCOQKWHWGXVMJ-UHFFFAOYSA-N
XLogP3.20
TPSA87.55 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.57
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N,1,3-trimethyl-4-[3-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propylamino]pyrazolo[3,4-b]pyridine-5-carboxamide?
The IUPAC name of N,1,3-trimethyl-4-[3-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propylamino]pyrazolo[3,4-b]pyridine-5-carboxamide (CID 10697270) is N,1,3-trimethyl-4-[3-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propylamino]pyrazolo[3,4-b]pyridine-5-carboxamide.
What is the SMILES notation for N,1,3-trimethyl-4-[3-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propylamino]pyrazolo[3,4-b]pyridine-5-carboxamide?
The canonical SMILES for N,1,3-trimethyl-4-[3-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propylamino]pyrazolo[3,4-b]pyridine-5-carboxamide is CNC(=O)c1cnc2c(c(C)nn2C)c1NCCCN1CCN(c2ccccc2OCC(F)(F)F)CC1.
What is the InChIKey of N,1,3-trimethyl-4-[3-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propylamino]pyrazolo[3,4-b]pyridine-5-carboxamide?
The InChIKey is BOCOQKWHWGXVMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32F3N7O2/c1-17-21-22(18(24(36)29-2)15-31-23(21)33(3)32-17)30-9-6-10-34-11-13-35(14-12-34)19-7-4-5-8-20(19)37-16-25(26,27)28/h4-5,7-8,15H,6,9-14,16H2,1-3H3,(H,29,36)(H,30,31).
What are the key properties of N,1,3-trimethyl-4-[3-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propylamino]pyrazolo[3,4-b]pyridine-5-carboxamide?
N,1,3-trimethyl-4-[3-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propylamino]pyrazolo[3,4-b]pyridine-5-carboxamide has a molecular weight of 519.57 g/mol, XLogP of 3.20, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N,1,3-trimethyl-4-[3-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propylamino]pyrazolo[3,4-b]pyridine-5-carboxamide is sourced from PubChem (CID 10697270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).