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

C32H32ClF2N3O5S — CID 73387940

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

1-[5-(4-chlorophenyl)-3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]pyrrolo[2,3-b]pyridin-1-yl]ethyl cyclohexanecarboxylate (PubChem CID 73387940) has the molecular formula C32H32ClF2N3O5S and a molecular weight of 644.14 g/mol. Its IUPAC name is 1-[5-(4-chlorophenyl)-3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]pyrrolo[2,3-b]pyridin-1-yl]ethyl cyclohexanecarboxylate.

Molecular Properties

• Compound Name: 1-[5-(4-chlorophenyl)-3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]pyrrolo[2,3-b]pyridin-1-yl]ethyl cyclohexanecarboxylate
• PubChem CID: 73387940
• Molecular Formula: C32H32ClF2N3O5S
• Molecular Weight: 644.14 g/mol
• Exact Mass: 643.17
• IUPAC Name: 1-[5-(4-chlorophenyl)-3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]pyrrolo[2,3-b]pyridin-1-yl]ethyl cyclohexanecarboxylate
• SMILES: CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2cn(C(C)OC(=O)C3CCCCC3)c3ncc(-c4ccc(Cl)cc4)cc23)c1F
• InChI: InChI=1S/C32H32ClF2N3O5S/c1-3-15-44(41,42)37-27-14-13-26(34)28(29(27)35)30(39)25-18-38(19(2)43-32(40)21-7-5-4-6-8-21)31-24(25)16-22(17-36-31)20-9-11-23(33)12-10-20/h9-14,16-19,21,37H,3-8,15H2,1-2H3
• InChIKey: PVGOKIRBBYXRRL-UHFFFAOYSA-N
• XLogP: 7.66
• TPSA: 107.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	644.14
LogP ≤ 5	7.66
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]ethyl cyclohexanecarboxylate?

The IUPAC name of 1-[5-(4-chlorophenyl)-3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]pyrrolo[2,3-b]pyridin-1-yl]ethyl cyclohexanecarboxylate (CID 73387940) is 1-[5-(4-chlorophenyl)-3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]pyrrolo[2,3-b]pyridin-1-yl]ethyl cyclohexanecarboxylate.

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

The canonical SMILES for 1-[5-(4-chlorophenyl)-3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]pyrrolo[2,3-b]pyridin-1-yl]ethyl cyclohexanecarboxylate is CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2cn(C(C)OC(=O)C3CCCCC3)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]ethyl cyclohexanecarboxylate?

The InChIKey is PVGOKIRBBYXRRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32ClF2N3O5S/c1-3-15-44(41,42)37-27-14-13-26(34)28(29(27)35)30(39)25-18-38(19(2)43-32(40)21-7-5-4-6-8-21)31-24(25)16-22(17-36-31)20-9-11-23(33)12-10-20/h9-14,16-19,21,37H,3-8,15H2,1-2H3.

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

1-[5-(4-chlorophenyl)-3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]pyrrolo[2,3-b]pyridin-1-yl]ethyl cyclohexanecarboxylate has a molecular weight of 644.14 g/mol, XLogP of 7.66, 10 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]ethyl cyclohexanecarboxylate is sourced from PubChem (CID 73387940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).