3-[5-carbamoyl-3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonic acid

C24H18ClF2N3O5S — CID 87139064

About 3-[5-carbamoyl-3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonic acid

3-[5-carbamoyl-3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonic acid (PubChem CID 87139064) has the molecular formula C24H18ClF2N3O5S and a molecular weight of 533.94 g/mol. Its IUPAC name is 3-[5-carbamoyl-3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonic acid.

Molecular Properties

• Compound Name: 3-[5-carbamoyl-3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonic acid
• PubChem CID: 87139064
• Molecular Formula: C24H18ClF2N3O5S
• Molecular Weight: 533.94 g/mol
• Exact Mass: 533.06
• IUPAC Name: 3-[5-carbamoyl-3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonic acid
• SMILES: NC(=O)c1cc(CCCS(=O)(=O)O)c(F)c(C(=O)c2c[nH]c3ncc(-c4ccc(Cl)cc4)cc23)c1F
• InChI: InChI=1S/C24H18ClF2N3O5S/c25-15-5-3-12(4-6-15)14-9-16-18(11-30-24(16)29-10-14)22(31)19-20(26)13(2-1-7-36(33,34)35)8-17(21(19)27)23(28)32/h3-6,8-11H,1-2,7H2,(H2,28,32)(H,29,30)(H,33,34,35)
• InChIKey: VNWQPJALXZVRQI-UHFFFAOYSA-N
• XLogP: 4.31
• TPSA: 143.21 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.94
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[5-carbamoyl-3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonic acid?

The IUPAC name of 3-[5-carbamoyl-3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonic acid (CID 87139064) is 3-[5-carbamoyl-3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonic acid.

What is the SMILES notation for 3-[5-carbamoyl-3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonic acid?

The canonical SMILES for 3-[5-carbamoyl-3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonic acid is NC(=O)c1cc(CCCS(=O)(=O)O)c(F)c(C(=O)c2c[nH]c3ncc(-c4ccc(Cl)cc4)cc23)c1F.

What is the InChIKey of 3-[5-carbamoyl-3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonic acid?

The InChIKey is VNWQPJALXZVRQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18ClF2N3O5S/c25-15-5-3-12(4-6-15)14-9-16-18(11-30-24(16)29-10-14)22(31)19-20(26)13(2-1-7-36(33,34)35)8-17(21(19)27)23(28)32/h3-6,8-11H,1-2,7H2,(H2,28,32)(H,29,30)(H,33,34,35).

What are the key properties of 3-[5-carbamoyl-3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonic acid?

3-[5-carbamoyl-3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonic acid has a molecular weight of 533.94 g/mol, XLogP of 4.31, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-carbamoyl-3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonic acid is sourced from PubChem (CID 87139064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).