5-[N-[5-[2-[3-[(2,5-dimethylpyrazole-3-carbonyl)amino]phenyl]ethynyl]pyridine-3-carbonyl]-S-phenylsulfonimidoyl]pentanoic acid

C31H29N5O5S — CID 76585249

About 5-[N-[5-[2-[3-[(2,5-dimethylpyrazole-3-carbonyl)amino]phenyl]ethynyl]pyridine-3-carbonyl]-S-phenylsulfonimidoyl]pentanoic acid

5-[N-[5-[2-[3-[(2,5-dimethylpyrazole-3-carbonyl)amino]phenyl]ethynyl]pyridine-3-carbonyl]-S-phenylsulfonimidoyl]pentanoic acid (PubChem CID 76585249) has the molecular formula C31H29N5O5S and a molecular weight of 583.67 g/mol. Its IUPAC name is 5-[N-[5-[2-[3-[(2,5-dimethylpyrazole-3-carbonyl)amino]phenyl]ethynyl]pyridine-3-carbonyl]-S-phenylsulfonimidoyl]pentanoic acid.

Molecular Properties

• Compound Name: 5-[N-[5-[2-[3-[(2,5-dimethylpyrazole-3-carbonyl)amino]phenyl]ethynyl]pyridine-3-carbonyl]-S-phenylsulfonimidoyl]pentanoic acid
• PubChem CID: 76585249
• Molecular Formula: C31H29N5O5S
• Molecular Weight: 583.67 g/mol
• Exact Mass: 583.19
• IUPAC Name: 5-[N-[5-[2-[3-[(2,5-dimethylpyrazole-3-carbonyl)amino]phenyl]ethynyl]pyridine-3-carbonyl]-S-phenylsulfonimidoyl]pentanoic acid
• SMILES: Cc1cc(C(=O)Nc2cccc(C#Cc3cncc(C(=O)N=S(=O)(CCCCC(=O)O)c4ccccc4)c3)c2)n(C)n1
• InChI: InChI=1S/C31H29N5O5S/c1-22-17-28(36(2)34-22)31(40)33-26-10-8-9-23(19-26)14-15-24-18-25(21-32-20-24)30(39)35-42(41,16-7-6-13-29(37)38)27-11-4-3-5-12-27/h3-5,8-12,17-21H,6-7,13,16H2,1-2H3,(H,33,40)(H,37,38)
• InChIKey: VPNIQESLULSSEG-UHFFFAOYSA-N
• XLogP: 4.70
• TPSA: 143.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	583.67
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 5-[N-[5-[2-[3-[(2,5-dimethylpyrazole-3-carbonyl)amino]phenyl]ethynyl]pyridine-3-carbonyl]-S-phenylsulfonimidoyl]pentanoic acid (CID 76585249) is 5-[N-[5-[2-[3-[(2,5-dimethylpyrazole-3-carbonyl)amino]phenyl]ethynyl]pyridine-3-carbonyl]-S-phenylsulfonimidoyl]pentanoic acid.

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

The canonical SMILES for 5-[N-[5-[2-[3-[(2,5-dimethylpyrazole-3-carbonyl)amino]phenyl]ethynyl]pyridine-3-carbonyl]-S-phenylsulfonimidoyl]pentanoic acid is Cc1cc(C(=O)Nc2cccc(C#Cc3cncc(C(=O)N=S(=O)(CCCCC(=O)O)c4ccccc4)c3)c2)n(C)n1.

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

The InChIKey is VPNIQESLULSSEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29N5O5S/c1-22-17-28(36(2)34-22)31(40)33-26-10-8-9-23(19-26)14-15-24-18-25(21-32-20-24)30(39)35-42(41,16-7-6-13-29(37)38)27-11-4-3-5-12-27/h3-5,8-12,17-21H,6-7,13,16H2,1-2H3,(H,33,40)(H,37,38).

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

5-[N-[5-[2-[3-[(2,5-dimethylpyrazole-3-carbonyl)amino]phenyl]ethynyl]pyridine-3-carbonyl]-S-phenylsulfonimidoyl]pentanoic acid has a molecular weight of 583.67 g/mol, XLogP of 4.70, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[N-[5-[2-[3-[(2,5-dimethylpyrazole-3-carbonyl)amino]phenyl]ethynyl]pyridine-3-carbonyl]-S-phenylsulfonimidoyl]pentanoic acid is sourced from PubChem (CID 76585249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).