3-[2,6-difluoro-3-(nonylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile;propane-1-sulfonic acid

C27H34F2N4O4S — CID 158997707

About 3-[2,6-difluoro-3-(nonylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile;propane-1-sulfonic acid

3-[2,6-difluoro-3-(nonylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile;propane-1-sulfonic acid (PubChem CID 158997707) has the molecular formula C27H34F2N4O4S and a molecular weight of 548.66 g/mol. Its IUPAC name is 3-[2,6-difluoro-3-(nonylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile;propane-1-sulfonic acid.

Molecular Properties

• Compound Name: 3-[2,6-difluoro-3-(nonylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile;propane-1-sulfonic acid
• PubChem CID: 158997707
• Molecular Formula: C27H34F2N4O4S
• Molecular Weight: 548.66 g/mol
• Exact Mass: 548.23
• IUPAC Name: 3-[2,6-difluoro-3-(nonylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile;propane-1-sulfonic acid
• SMILES: CCCCCCCCCNc1ccc(F)c(C(=O)c2c[nH]c3ncc(C#N)cc23)c1F.CCCS(=O)(=O)O
• InChI: InChI=1S/C24H26F2N4O.C3H8O3S/c1-2-3-4-5-6-7-8-11-28-20-10-9-19(25)21(22(20)26)23(31)18-15-30-24-17(18)12-16(13-27)14-29-24;1-2-3-7(4,5)6/h9-10,12,14-15,28H,2-8,11H2,1H3,(H,29,30);2-3H2,1H3,(H,4,5,6)
• InChIKey: JQYIGORZEYJPAM-UHFFFAOYSA-N
• XLogP: 6.39
• TPSA: 135.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.66
LogP ≤ 5	6.39
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[2,6-difluoro-3-(nonylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile;propane-1-sulfonic acid?

The IUPAC name of 3-[2,6-difluoro-3-(nonylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile;propane-1-sulfonic acid (CID 158997707) is 3-[2,6-difluoro-3-(nonylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile;propane-1-sulfonic acid.

What is the SMILES notation for 3-[2,6-difluoro-3-(nonylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile;propane-1-sulfonic acid?

The canonical SMILES for 3-[2,6-difluoro-3-(nonylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile;propane-1-sulfonic acid is CCCCCCCCCNc1ccc(F)c(C(=O)c2c[nH]c3ncc(C#N)cc23)c1F.CCCS(=O)(=O)O.

What is the InChIKey of 3-[2,6-difluoro-3-(nonylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile;propane-1-sulfonic acid?

The InChIKey is JQYIGORZEYJPAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F2N4O.C3H8O3S/c1-2-3-4-5-6-7-8-11-28-20-10-9-19(25)21(22(20)26)23(31)18-15-30-24-17(18)12-16(13-27)14-29-24;1-2-3-7(4,5)6/h9-10,12,14-15,28H,2-8,11H2,1H3,(H,29,30);2-3H2,1H3,(H,4,5,6).

What are the key properties of 3-[2,6-difluoro-3-(nonylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile;propane-1-sulfonic acid?

3-[2,6-difluoro-3-(nonylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile;propane-1-sulfonic acid has a molecular weight of 548.66 g/mol, XLogP of 6.39, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2,6-difluoro-3-(nonylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile;propane-1-sulfonic acid is sourced from PubChem (CID 158997707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).