tert-butyl 2-[[1-methyl-6-[2-(trifluoromethyl)phenyl]pyrazolo[5,4-b]pyridine-4-carbonyl]amino]acetate

C21H21F3N4O3 — CID 134801743

IUPACtert-butyl 2-[[1-methyl-6-[2-(trifluoromethyl)phenyl]pyrazolo[5,4-b]pyridine-4-carbonyl]amino]acetate
SMILESCn1ncc2c(C(=O)NCC(=O)OC(C)(C)C)cc(-c3ccccc3C(F)(F)F)nc21
InChIInChI=1S/C21H21F3N4O3/c1-20(2,3)31-17(29)11-25-19(30)13-9-16(27-18-14(13)10-26-28(18)4)12-7-5-6-8-15(12)21(22,23)24/h5-10H,11H2,1-4H3,(H,25,30)
InChIKeyPMLMLMCEADTDCG-UHFFFAOYSA-N
MW434.42 g/mol
LogP3.73
Rot. Bonds4

About tert-butyl 2-[[1-methyl-6-[2-(trifluoromethyl)phenyl]pyrazolo[5,4-b]pyridine-4-carbonyl]amino]acetate

tert-butyl 2-[[1-methyl-6-[2-(trifluoromethyl)phenyl]pyrazolo[5,4-b]pyridine-4-carbonyl]amino]acetate (PubChem CID 134801743) has the molecular formula C21H21F3N4O3 and a molecular weight of 434.42 g/mol. Its IUPAC name is tert-butyl 2-[[1-methyl-6-[2-(trifluoromethyl)phenyl]pyrazolo[5,4-b]pyridine-4-carbonyl]amino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[[1-methyl-6-[2-(trifluoromethyl)phenyl]pyrazolo[5,4-b]pyridine-4-carbonyl]amino]acetate
PubChem CID134801743
Molecular FormulaC21H21F3N4O3
Molecular Weight434.42 g/mol
Exact Mass434.16
IUPAC Nametert-butyl 2-[[1-methyl-6-[2-(trifluoromethyl)phenyl]pyrazolo[5,4-b]pyridine-4-carbonyl]amino]acetate
SMILESCn1ncc2c(C(=O)NCC(=O)OC(C)(C)C)cc(-c3ccccc3C(F)(F)F)nc21
InChIInChI=1S/C21H21F3N4O3/c1-20(2,3)31-17(29)11-25-19(30)13-9-16(27-18-14(13)10-26-28(18)4)12-7-5-6-8-15(12)21(22,23)24/h5-10H,11H2,1-4H3,(H,25,30)
InChIKeyPMLMLMCEADTDCG-UHFFFAOYSA-N
XLogP3.73
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.42
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl 2-[[1-methyl-6-[2-(trifluoromethyl)phenyl]pyrazolo[5,4-b]pyridine-4-carbonyl]amino]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[1-methyl-6-[2-(trifluoromethyl)phenyl]pyrazolo[5,4-b]pyridine-4-carbonyl]amino]acetate?
The IUPAC name of tert-butyl 2-[[1-methyl-6-[2-(trifluoromethyl)phenyl]pyrazolo[5,4-b]pyridine-4-carbonyl]amino]acetate (CID 134801743) is tert-butyl 2-[[1-methyl-6-[2-(trifluoromethyl)phenyl]pyrazolo[5,4-b]pyridine-4-carbonyl]amino]acetate.
What is the SMILES notation for tert-butyl 2-[[1-methyl-6-[2-(trifluoromethyl)phenyl]pyrazolo[5,4-b]pyridine-4-carbonyl]amino]acetate?
The canonical SMILES for tert-butyl 2-[[1-methyl-6-[2-(trifluoromethyl)phenyl]pyrazolo[5,4-b]pyridine-4-carbonyl]amino]acetate is Cn1ncc2c(C(=O)NCC(=O)OC(C)(C)C)cc(-c3ccccc3C(F)(F)F)nc21.
What is the InChIKey of tert-butyl 2-[[1-methyl-6-[2-(trifluoromethyl)phenyl]pyrazolo[5,4-b]pyridine-4-carbonyl]amino]acetate?
The InChIKey is PMLMLMCEADTDCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N4O3/c1-20(2,3)31-17(29)11-25-19(30)13-9-16(27-18-14(13)10-26-28(18)4)12-7-5-6-8-15(12)21(22,23)24/h5-10H,11H2,1-4H3,(H,25,30).
What are the key properties of tert-butyl 2-[[1-methyl-6-[2-(trifluoromethyl)phenyl]pyrazolo[5,4-b]pyridine-4-carbonyl]amino]acetate?
tert-butyl 2-[[1-methyl-6-[2-(trifluoromethyl)phenyl]pyrazolo[5,4-b]pyridine-4-carbonyl]amino]acetate has a molecular weight of 434.42 g/mol, XLogP of 3.73, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[1-methyl-6-[2-(trifluoromethyl)phenyl]pyrazolo[5,4-b]pyridine-4-carbonyl]amino]acetate is sourced from PubChem (CID 134801743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).