tert-butyl 3-[1-[(3,5-difluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-[4-fluoro-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfonylamino]phenyl]pyrrolo[2,3-b]pyridine-1-carboxylate

C36H38F3N5O6S — CID 90033805

IUPACtert-butyl 3-[1-[(3,5-difluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-[4-fluoro-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfonylamino]phenyl]pyrrolo[2,3-b]pyridine-1-carboxylate
SMILESCc1nn(Cc2cc(F)cc(F)c2)c(C)c1-c1cn(C(=O)OC(C)(C)C)c2ncc(-c3ccc(F)c(NS(=O)(=O)CC(=O)OC(C)(C)C)c3)cc12
InChIInChI=1S/C36H38F3N5O6S/c1-20-32(21(2)44(41-20)17-22-11-25(37)15-26(38)12-22)28-18-43(34(46)50-36(6,7)8)33-27(28)13-24(16-40-33)23-9-10-29(39)30(14-23)42-51(47,48)19-31(45)49-35(3,4)5/h9-16,18,42H,17,19H2,1-8H3
InChIKeyMUXDLWXTVGNBFJ-UHFFFAOYSA-N
MW725.79 g/mol
LogP7.52
Rot. Bonds8

About tert-butyl 3-[1-[(3,5-difluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-[4-fluoro-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfonylamino]phenyl]pyrrolo[2,3-b]pyridine-1-carboxylate

tert-butyl 3-[1-[(3,5-difluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-[4-fluoro-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfonylamino]phenyl]pyrrolo[2,3-b]pyridine-1-carboxylate (PubChem CID 90033805) has the molecular formula C36H38F3N5O6S and a molecular weight of 725.79 g/mol. Its IUPAC name is tert-butyl 3-[1-[(3,5-difluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-[4-fluoro-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfonylamino]phenyl]pyrrolo[2,3-b]pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[1-[(3,5-difluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-[4-fluoro-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfonylamino]phenyl]pyrrolo[2,3-b]pyridine-1-carboxylate
PubChem CID90033805
Molecular FormulaC36H38F3N5O6S
Molecular Weight725.79 g/mol
Exact Mass725.25
IUPAC Nametert-butyl 3-[1-[(3,5-difluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-[4-fluoro-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfonylamino]phenyl]pyrrolo[2,3-b]pyridine-1-carboxylate
SMILESCc1nn(Cc2cc(F)cc(F)c2)c(C)c1-c1cn(C(=O)OC(C)(C)C)c2ncc(-c3ccc(F)c(NS(=O)(=O)CC(=O)OC(C)(C)C)c3)cc12
InChIInChI=1S/C36H38F3N5O6S/c1-20-32(21(2)44(41-20)17-22-11-25(37)15-26(38)12-22)28-18-43(34(46)50-36(6,7)8)33-27(28)13-24(16-40-33)23-9-10-29(39)30(14-23)42-51(47,48)19-31(45)49-35(3,4)5/h9-16,18,42H,17,19H2,1-8H3
InChIKeyMUXDLWXTVGNBFJ-UHFFFAOYSA-N
XLogP7.52
TPSA134.41 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500725.79
LogP ≤ 57.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze tert-butyl 3-[1-[(3,5-difluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-[4-fluoro-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfonylamino]phenyl]pyrrolo[2,3-b]pyridine-1-carboxylate 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 3-[1-[(3,5-difluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-[4-fluoro-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfonylamino]phenyl]pyrrolo[2,3-b]pyridine-1-carboxylate?
The IUPAC name of tert-butyl 3-[1-[(3,5-difluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-[4-fluoro-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfonylamino]phenyl]pyrrolo[2,3-b]pyridine-1-carboxylate (CID 90033805) is tert-butyl 3-[1-[(3,5-difluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-[4-fluoro-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfonylamino]phenyl]pyrrolo[2,3-b]pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[1-[(3,5-difluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-[4-fluoro-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfonylamino]phenyl]pyrrolo[2,3-b]pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[1-[(3,5-difluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-[4-fluoro-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfonylamino]phenyl]pyrrolo[2,3-b]pyridine-1-carboxylate is Cc1nn(Cc2cc(F)cc(F)c2)c(C)c1-c1cn(C(=O)OC(C)(C)C)c2ncc(-c3ccc(F)c(NS(=O)(=O)CC(=O)OC(C)(C)C)c3)cc12.
What is the InChIKey of tert-butyl 3-[1-[(3,5-difluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-[4-fluoro-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfonylamino]phenyl]pyrrolo[2,3-b]pyridine-1-carboxylate?
The InChIKey is MUXDLWXTVGNBFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38F3N5O6S/c1-20-32(21(2)44(41-20)17-22-11-25(37)15-26(38)12-22)28-18-43(34(46)50-36(6,7)8)33-27(28)13-24(16-40-33)23-9-10-29(39)30(14-23)42-51(47,48)19-31(45)49-35(3,4)5/h9-16,18,42H,17,19H2,1-8H3.
What are the key properties of tert-butyl 3-[1-[(3,5-difluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-[4-fluoro-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfonylamino]phenyl]pyrrolo[2,3-b]pyridine-1-carboxylate?
tert-butyl 3-[1-[(3,5-difluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-[4-fluoro-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfonylamino]phenyl]pyrrolo[2,3-b]pyridine-1-carboxylate has a molecular weight of 725.79 g/mol, XLogP of 7.52, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[1-[(3,5-difluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-[4-fluoro-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfonylamino]phenyl]pyrrolo[2,3-b]pyridine-1-carboxylate is sourced from PubChem (CID 90033805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).