3-[4-[N-[5-[2-[3-[(2,5-dimethylpyrazole-3-carbonyl)amino]phenyl]ethynyl]pyridine-3-carbonyl]-S-methylsulfonimidoyl]phenyl]propanoic acid

C30H27N5O5S — CID 24948816

About 3-[4-[N-[5-[2-[3-[(2,5-dimethylpyrazole-3-carbonyl)amino]phenyl]ethynyl]pyridine-3-carbonyl]-S-methylsulfonimidoyl]phenyl]propanoic acid

3-[4-[N-[5-[2-[3-[(2,5-dimethylpyrazole-3-carbonyl)amino]phenyl]ethynyl]pyridine-3-carbonyl]-S-methylsulfonimidoyl]phenyl]propanoic acid (PubChem CID 24948816) has the molecular formula C30H27N5O5S and a molecular weight of 569.64 g/mol. Its IUPAC name is 3-[4-[N-[5-[2-[3-[(2,5-dimethylpyrazole-3-carbonyl)amino]phenyl]ethynyl]pyridine-3-carbonyl]-S-methylsulfonimidoyl]phenyl]propanoic acid.

Molecular Properties

• Compound Name: 3-[4-[N-[5-[2-[3-[(2,5-dimethylpyrazole-3-carbonyl)amino]phenyl]ethynyl]pyridine-3-carbonyl]-S-methylsulfonimidoyl]phenyl]propanoic acid
• PubChem CID: 24948816
• Molecular Formula: C30H27N5O5S
• Molecular Weight: 569.64 g/mol
• Exact Mass: 569.17
• IUPAC Name: 3-[4-[N-[5-[2-[3-[(2,5-dimethylpyrazole-3-carbonyl)amino]phenyl]ethynyl]pyridine-3-carbonyl]-S-methylsulfonimidoyl]phenyl]propanoic acid
• SMILES: Cc1cc(C(=O)Nc2cccc(C#Cc3cncc(C(=O)N=S(C)(=O)c4ccc(CCC(=O)O)cc4)c3)c2)n(C)n1
• InChI: InChI=1S/C30H27N5O5S/c1-20-15-27(35(2)33-20)30(39)32-25-6-4-5-22(17-25)7-8-23-16-24(19-31-18-23)29(38)34-41(3,40)26-12-9-21(10-13-26)11-14-28(36)37/h4-6,9-10,12-13,15-19H,11,14H2,1-3H3,(H,32,39)(H,36,37)
• InChIKey: AREHFNJZBVNOCU-UHFFFAOYSA-N
• XLogP: 4.09
• TPSA: 143.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.64
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-[N-[5-[2-[3-[(2,5-dimethylpyrazole-3-carbonyl)amino]phenyl]ethynyl]pyridine-3-carbonyl]-S-methylsulfonimidoyl]phenyl]propanoic acid?

The IUPAC name of 3-[4-[N-[5-[2-[3-[(2,5-dimethylpyrazole-3-carbonyl)amino]phenyl]ethynyl]pyridine-3-carbonyl]-S-methylsulfonimidoyl]phenyl]propanoic acid (CID 24948816) is 3-[4-[N-[5-[2-[3-[(2,5-dimethylpyrazole-3-carbonyl)amino]phenyl]ethynyl]pyridine-3-carbonyl]-S-methylsulfonimidoyl]phenyl]propanoic acid.

What is the SMILES notation for 3-[4-[N-[5-[2-[3-[(2,5-dimethylpyrazole-3-carbonyl)amino]phenyl]ethynyl]pyridine-3-carbonyl]-S-methylsulfonimidoyl]phenyl]propanoic acid?

The canonical SMILES for 3-[4-[N-[5-[2-[3-[(2,5-dimethylpyrazole-3-carbonyl)amino]phenyl]ethynyl]pyridine-3-carbonyl]-S-methylsulfonimidoyl]phenyl]propanoic acid is Cc1cc(C(=O)Nc2cccc(C#Cc3cncc(C(=O)N=S(C)(=O)c4ccc(CCC(=O)O)cc4)c3)c2)n(C)n1.

What is the InChIKey of 3-[4-[N-[5-[2-[3-[(2,5-dimethylpyrazole-3-carbonyl)amino]phenyl]ethynyl]pyridine-3-carbonyl]-S-methylsulfonimidoyl]phenyl]propanoic acid?

The InChIKey is AREHFNJZBVNOCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27N5O5S/c1-20-15-27(35(2)33-20)30(39)32-25-6-4-5-22(17-25)7-8-23-16-24(19-31-18-23)29(38)34-41(3,40)26-12-9-21(10-13-26)11-14-28(36)37/h4-6,9-10,12-13,15-19H,11,14H2,1-3H3,(H,32,39)(H,36,37).

What are the key properties of 3-[4-[N-[5-[2-[3-[(2,5-dimethylpyrazole-3-carbonyl)amino]phenyl]ethynyl]pyridine-3-carbonyl]-S-methylsulfonimidoyl]phenyl]propanoic acid?

3-[4-[N-[5-[2-[3-[(2,5-dimethylpyrazole-3-carbonyl)amino]phenyl]ethynyl]pyridine-3-carbonyl]-S-methylsulfonimidoyl]phenyl]propanoic acid has a molecular weight of 569.64 g/mol, XLogP of 4.09, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[N-[5-[2-[3-[(2,5-dimethylpyrazole-3-carbonyl)amino]phenyl]ethynyl]pyridine-3-carbonyl]-S-methylsulfonimidoyl]phenyl]propanoic acid is sourced from PubChem (CID 24948816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).