5-[4-[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]piperazin-1-yl]-5-oxopentanoic acid

C26H29F2N5O6S — CID 135147170

About 5-[4-[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]piperazin-1-yl]-5-oxopentanoic acid

5-[4-[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]piperazin-1-yl]-5-oxopentanoic acid (PubChem CID 135147170) has the molecular formula C26H29F2N5O6S and a molecular weight of 577.61 g/mol. Its IUPAC name is 5-[4-[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]piperazin-1-yl]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 5-[4-[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]piperazin-1-yl]-5-oxopentanoic acid
• PubChem CID: 135147170
• Molecular Formula: C26H29F2N5O6S
• Molecular Weight: 577.61 g/mol
• Exact Mass: 577.18
• IUPAC Name: 5-[4-[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]piperazin-1-yl]-5-oxopentanoic acid
• SMILES: CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(N4CCN(C(=O)CCCC(=O)O)CC4)cc23)c1F
• InChI: InChI=1S/C26H29F2N5O6S/c1-2-12-40(38,39)31-20-7-6-19(27)23(24(20)28)25(37)18-15-30-26-17(18)13-16(14-29-26)32-8-10-33(11-9-32)21(34)4-3-5-22(35)36/h6-7,13-15,31H,2-5,8-12H2,1H3,(H,29,30)(H,35,36)
• InChIKey: YGKJWJXGSXPYPN-UHFFFAOYSA-N
• XLogP: 3.13
• TPSA: 152.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.61
LogP ≤ 5	3.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-[4-[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]piperazin-1-yl]-5-oxopentanoic acid?

The IUPAC name of 5-[4-[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]piperazin-1-yl]-5-oxopentanoic acid (CID 135147170) is 5-[4-[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]piperazin-1-yl]-5-oxopentanoic acid.

What is the SMILES notation for 5-[4-[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]piperazin-1-yl]-5-oxopentanoic acid?

The canonical SMILES for 5-[4-[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]piperazin-1-yl]-5-oxopentanoic acid is CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(N4CCN(C(=O)CCCC(=O)O)CC4)cc23)c1F.

What is the InChIKey of 5-[4-[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]piperazin-1-yl]-5-oxopentanoic acid?

The InChIKey is YGKJWJXGSXPYPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F2N5O6S/c1-2-12-40(38,39)31-20-7-6-19(27)23(24(20)28)25(37)18-15-30-26-17(18)13-16(14-29-26)32-8-10-33(11-9-32)21(34)4-3-5-22(35)36/h6-7,13-15,31H,2-5,8-12H2,1H3,(H,29,30)(H,35,36).

What are the key properties of 5-[4-[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]piperazin-1-yl]-5-oxopentanoic acid?

5-[4-[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]piperazin-1-yl]-5-oxopentanoic acid has a molecular weight of 577.61 g/mol, XLogP of 3.13, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]piperazin-1-yl]-5-oxopentanoic acid is sourced from PubChem (CID 135147170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).