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

C29H40F3N7O2 — CID 10555166

IUPAC3-tert-butyl-N,N,1-trimethyl-4-[3-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propylamino]pyrazolo[3,4-b]pyridine-5-carboxamide
SMILESCN(C)C(=O)c1cnc2c(c(C(C)(C)C)nn2C)c1NCCCN1CCN(c2ccccc2OCC(F)(F)F)CC1
InChIInChI=1S/C29H40F3N7O2/c1-28(2,3)25-23-24(20(27(40)36(4)5)18-34-26(23)37(6)35-25)33-12-9-13-38-14-16-39(17-15-38)21-10-7-8-11-22(21)41-19-29(30,31)32/h7-8,10-11,18H,9,12-17,19H2,1-6H3,(H,33,34)
InChIKeyKGQVWTUDJMKFST-UHFFFAOYSA-N
MW575.68 g/mol
LogP4.53
Rot. Bonds9

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

3-tert-butyl-N,N,1-trimethyl-4-[3-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propylamino]pyrazolo[3,4-b]pyridine-5-carboxamide (PubChem CID 10555166) has the molecular formula C29H40F3N7O2 and a molecular weight of 575.68 g/mol. Its IUPAC name is 3-tert-butyl-N,N,1-trimethyl-4-[3-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propylamino]pyrazolo[3,4-b]pyridine-5-carboxamide.

Molecular Properties

Compound Name3-tert-butyl-N,N,1-trimethyl-4-[3-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propylamino]pyrazolo[3,4-b]pyridine-5-carboxamide
PubChem CID10555166
Molecular FormulaC29H40F3N7O2
Molecular Weight575.68 g/mol
Exact Mass575.32
IUPAC Name3-tert-butyl-N,N,1-trimethyl-4-[3-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propylamino]pyrazolo[3,4-b]pyridine-5-carboxamide
SMILESCN(C)C(=O)c1cnc2c(c(C(C)(C)C)nn2C)c1NCCCN1CCN(c2ccccc2OCC(F)(F)F)CC1
InChIInChI=1S/C29H40F3N7O2/c1-28(2,3)25-23-24(20(27(40)36(4)5)18-34-26(23)37(6)35-25)33-12-9-13-38-14-16-39(17-15-38)21-10-7-8-11-22(21)41-19-29(30,31)32/h7-8,10-11,18H,9,12-17,19H2,1-6H3,(H,33,34)
InChIKeyKGQVWTUDJMKFST-UHFFFAOYSA-N
XLogP4.53
TPSA78.76 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.68
LogP ≤ 54.53
H-Bond Donors ≤ 51
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 3-tert-butyl-N,N,1-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 3-tert-butyl-N,N,1-trimethyl-4-[3-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propylamino]pyrazolo[3,4-b]pyridine-5-carboxamide (CID 10555166) is 3-tert-butyl-N,N,1-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 3-tert-butyl-N,N,1-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 3-tert-butyl-N,N,1-trimethyl-4-[3-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propylamino]pyrazolo[3,4-b]pyridine-5-carboxamide is CN(C)C(=O)c1cnc2c(c(C(C)(C)C)nn2C)c1NCCCN1CCN(c2ccccc2OCC(F)(F)F)CC1.
What is the InChIKey of 3-tert-butyl-N,N,1-trimethyl-4-[3-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propylamino]pyrazolo[3,4-b]pyridine-5-carboxamide?
The InChIKey is KGQVWTUDJMKFST-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40F3N7O2/c1-28(2,3)25-23-24(20(27(40)36(4)5)18-34-26(23)37(6)35-25)33-12-9-13-38-14-16-39(17-15-38)21-10-7-8-11-22(21)41-19-29(30,31)32/h7-8,10-11,18H,9,12-17,19H2,1-6H3,(H,33,34).
What are the key properties of 3-tert-butyl-N,N,1-trimethyl-4-[3-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propylamino]pyrazolo[3,4-b]pyridine-5-carboxamide?
3-tert-butyl-N,N,1-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 575.68 g/mol, XLogP of 4.53, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-N,N,1-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 10555166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).