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

C24H25F2N5O6S — CID 135147075

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

3-[4-[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]piperazin-1-yl]-3-oxopropanoic acid (PubChem CID 135147075) has the molecular formula C24H25F2N5O6S and a molecular weight of 549.56 g/mol. Its IUPAC name is 3-[4-[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]piperazin-1-yl]-3-oxopropanoic acid.

Molecular Properties

• Compound Name: 3-[4-[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]piperazin-1-yl]-3-oxopropanoic acid
• PubChem CID: 135147075
• Molecular Formula: C24H25F2N5O6S
• Molecular Weight: 549.56 g/mol
• Exact Mass: 549.15
• IUPAC Name: 3-[4-[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]piperazin-1-yl]-3-oxopropanoic acid
• SMILES: CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(N4CCN(C(=O)CC(=O)O)CC4)cc23)c1F
• InChI: InChI=1S/C24H25F2N5O6S/c1-2-9-38(36,37)29-18-4-3-17(25)21(22(18)26)23(35)16-13-28-24-15(16)10-14(12-27-24)30-5-7-31(8-6-30)19(32)11-20(33)34/h3-4,10,12-13,29H,2,5-9,11H2,1H3,(H,27,28)(H,33,34)
• InChIKey: MJDVYNQWNLHYJR-UHFFFAOYSA-N
• XLogP: 2.35
• TPSA: 152.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.56
LogP ≤ 5	2.35
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 3-[4-[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]piperazin-1-yl]-3-oxopropanoic acid (CID 135147075) is 3-[4-[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]piperazin-1-yl]-3-oxopropanoic acid.

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

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

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

The InChIKey is MJDVYNQWNLHYJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F2N5O6S/c1-2-9-38(36,37)29-18-4-3-17(25)21(22(18)26)23(35)16-13-28-24-15(16)10-14(12-27-24)30-5-7-31(8-6-30)19(32)11-20(33)34/h3-4,10,12-13,29H,2,5-9,11H2,1H3,(H,27,28)(H,33,34).

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

3-[4-[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]piperazin-1-yl]-3-oxopropanoic acid has a molecular weight of 549.56 g/mol, XLogP of 2.35, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]piperazin-1-yl]-3-oxopropanoic acid is sourced from PubChem (CID 135147075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).