tert-butyl 4-[2-[[5-(4-chlorophenyl)-3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]pyrrolo[2,3-b]pyridin-1-yl]methoxy]-2-oxoethyl]piperidine-1-carboxylate

C36H39ClF2N4O7S — CID 135305799

About tert-butyl 4-[2-[[5-(4-chlorophenyl)-3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]pyrrolo[2,3-b]pyridin-1-yl]methoxy]-2-oxoethyl]piperidine-1-carboxylate

tert-butyl 4-[2-[[5-(4-chlorophenyl)-3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]pyrrolo[2,3-b]pyridin-1-yl]methoxy]-2-oxoethyl]piperidine-1-carboxylate (PubChem CID 135305799) has the molecular formula C36H39ClF2N4O7S and a molecular weight of 745.25 g/mol. Its IUPAC name is tert-butyl 4-[2-[[5-(4-chlorophenyl)-3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]pyrrolo[2,3-b]pyridin-1-yl]methoxy]-2-oxoethyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[2-[[5-(4-chlorophenyl)-3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]pyrrolo[2,3-b]pyridin-1-yl]methoxy]-2-oxoethyl]piperidine-1-carboxylate
• PubChem CID: 135305799
• Molecular Formula: C36H39ClF2N4O7S
• Molecular Weight: 745.25 g/mol
• Exact Mass: 744.22
• IUPAC Name: tert-butyl 4-[2-[[5-(4-chlorophenyl)-3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]pyrrolo[2,3-b]pyridin-1-yl]methoxy]-2-oxoethyl]piperidine-1-carboxylate
• SMILES: CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2cn(COC(=O)CC3CCN(C(=O)OC(C)(C)C)CC3)c3ncc(-c4ccc(Cl)cc4)cc23)c1F
• InChI: InChI=1S/C36H39ClF2N4O7S/c1-5-16-51(47,48)41-29-11-10-28(38)31(32(29)39)33(45)27-20-43(34-26(27)18-24(19-40-34)23-6-8-25(37)9-7-23)21-49-30(44)17-22-12-14-42(15-13-22)35(46)50-36(2,3)4/h6-11,18-20,22,41H,5,12-17,21H2,1-4H3
• InChIKey: JUQGYQJEEJHUMW-UHFFFAOYSA-N
• XLogP: 7.56
• TPSA: 136.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	745.25
LogP ≤ 5	7.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[[5-(4-chlorophenyl)-3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]pyrrolo[2,3-b]pyridin-1-yl]methoxy]-2-oxoethyl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[2-[[5-(4-chlorophenyl)-3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]pyrrolo[2,3-b]pyridin-1-yl]methoxy]-2-oxoethyl]piperidine-1-carboxylate (CID 135305799) is tert-butyl 4-[2-[[5-(4-chlorophenyl)-3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]pyrrolo[2,3-b]pyridin-1-yl]methoxy]-2-oxoethyl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[2-[[5-(4-chlorophenyl)-3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]pyrrolo[2,3-b]pyridin-1-yl]methoxy]-2-oxoethyl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[2-[[5-(4-chlorophenyl)-3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]pyrrolo[2,3-b]pyridin-1-yl]methoxy]-2-oxoethyl]piperidine-1-carboxylate is CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2cn(COC(=O)CC3CCN(C(=O)OC(C)(C)C)CC3)c3ncc(-c4ccc(Cl)cc4)cc23)c1F.

What is the InChIKey of tert-butyl 4-[2-[[5-(4-chlorophenyl)-3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]pyrrolo[2,3-b]pyridin-1-yl]methoxy]-2-oxoethyl]piperidine-1-carboxylate?

The InChIKey is JUQGYQJEEJHUMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H39ClF2N4O7S/c1-5-16-51(47,48)41-29-11-10-28(38)31(32(29)39)33(45)27-20-43(34-26(27)18-24(19-40-34)23-6-8-25(37)9-7-23)21-49-30(44)17-22-12-14-42(15-13-22)35(46)50-36(2,3)4/h6-11,18-20,22,41H,5,12-17,21H2,1-4H3.

What are the key properties of tert-butyl 4-[2-[[5-(4-chlorophenyl)-3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]pyrrolo[2,3-b]pyridin-1-yl]methoxy]-2-oxoethyl]piperidine-1-carboxylate?

tert-butyl 4-[2-[[5-(4-chlorophenyl)-3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]pyrrolo[2,3-b]pyridin-1-yl]methoxy]-2-oxoethyl]piperidine-1-carboxylate has a molecular weight of 745.25 g/mol, XLogP of 7.56, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[2-[[5-(4-chlorophenyl)-3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]pyrrolo[2,3-b]pyridin-1-yl]methoxy]-2-oxoethyl]piperidine-1-carboxylate is sourced from PubChem (CID 135305799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).