[1-[5-(4-chlorophenyl)-3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]pyrrolo[2,3-b]pyridin-1-yl]-2-methylpropyl] 2-methylpropanoate

C31H32ClF2N3O5S — CID 73388039

About [1-[5-(4-chlorophenyl)-3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]pyrrolo[2,3-b]pyridin-1-yl]-2-methylpropyl] 2-methylpropanoate

[1-[5-(4-chlorophenyl)-3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]pyrrolo[2,3-b]pyridin-1-yl]-2-methylpropyl] 2-methylpropanoate (PubChem CID 73388039) has the molecular formula C31H32ClF2N3O5S and a molecular weight of 632.13 g/mol. Its IUPAC name is [1-[5-(4-chlorophenyl)-3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]pyrrolo[2,3-b]pyridin-1-yl]-2-methylpropyl] 2-methylpropanoate.

Molecular Properties

• Compound Name: [1-[5-(4-chlorophenyl)-3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]pyrrolo[2,3-b]pyridin-1-yl]-2-methylpropyl] 2-methylpropanoate
• PubChem CID: 73388039
• Molecular Formula: C31H32ClF2N3O5S
• Molecular Weight: 632.13 g/mol
• Exact Mass: 631.17
• IUPAC Name: [1-[5-(4-chlorophenyl)-3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]pyrrolo[2,3-b]pyridin-1-yl]-2-methylpropyl] 2-methylpropanoate
• SMILES: CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2cn(C(OC(=O)C(C)C)C(C)C)c3ncc(-c4ccc(Cl)cc4)cc23)c1F
• InChI: InChI=1S/C31H32ClF2N3O5S/c1-6-13-43(40,41)36-25-12-11-24(33)26(27(25)34)28(38)23-16-37(30(17(2)3)42-31(39)18(4)5)29-22(23)14-20(15-35-29)19-7-9-21(32)10-8-19/h7-12,14-18,30,36H,6,13H2,1-5H3
• InChIKey: FQRIEMOWNFACEW-UHFFFAOYSA-N
• XLogP: 7.37
• TPSA: 107.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.13
LogP ≤ 5	7.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [1-[5-(4-chlorophenyl)-3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]pyrrolo[2,3-b]pyridin-1-yl]-2-methylpropyl] 2-methylpropanoate?

The IUPAC name of [1-[5-(4-chlorophenyl)-3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]pyrrolo[2,3-b]pyridin-1-yl]-2-methylpropyl] 2-methylpropanoate (CID 73388039) is [1-[5-(4-chlorophenyl)-3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]pyrrolo[2,3-b]pyridin-1-yl]-2-methylpropyl] 2-methylpropanoate.

What is the SMILES notation for [1-[5-(4-chlorophenyl)-3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]pyrrolo[2,3-b]pyridin-1-yl]-2-methylpropyl] 2-methylpropanoate?

The canonical SMILES for [1-[5-(4-chlorophenyl)-3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]pyrrolo[2,3-b]pyridin-1-yl]-2-methylpropyl] 2-methylpropanoate is CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2cn(C(OC(=O)C(C)C)C(C)C)c3ncc(-c4ccc(Cl)cc4)cc23)c1F.

What is the InChIKey of [1-[5-(4-chlorophenyl)-3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]pyrrolo[2,3-b]pyridin-1-yl]-2-methylpropyl] 2-methylpropanoate?

The InChIKey is FQRIEMOWNFACEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32ClF2N3O5S/c1-6-13-43(40,41)36-25-12-11-24(33)26(27(25)34)28(38)23-16-37(30(17(2)3)42-31(39)18(4)5)29-22(23)14-20(15-35-29)19-7-9-21(32)10-8-19/h7-12,14-18,30,36H,6,13H2,1-5H3.

What are the key properties of [1-[5-(4-chlorophenyl)-3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]pyrrolo[2,3-b]pyridin-1-yl]-2-methylpropyl] 2-methylpropanoate?

[1-[5-(4-chlorophenyl)-3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]pyrrolo[2,3-b]pyridin-1-yl]-2-methylpropyl] 2-methylpropanoate has a molecular weight of 632.13 g/mol, XLogP of 7.37, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[5-(4-chlorophenyl)-3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]pyrrolo[2,3-b]pyridin-1-yl]-2-methylpropyl] 2-methylpropanoate is sourced from PubChem (CID 73388039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).