5-[N-[6-amino-5-[2-[3-[(3-chloro-4-fluorobenzoyl)amino]phenyl]ethynyl]pyridine-3-carbonyl]-S-(4-carboxybutyl)sulfonimidoyl]pentanoic acid

C31H30ClFN4O7S — CID 88850329

About 5-[N-[6-amino-5-[2-[3-[(3-chloro-4-fluorobenzoyl)amino]phenyl]ethynyl]pyridine-3-carbonyl]-S-(4-carboxybutyl)sulfonimidoyl]pentanoic acid

5-[N-[6-amino-5-[2-[3-[(3-chloro-4-fluorobenzoyl)amino]phenyl]ethynyl]pyridine-3-carbonyl]-S-(4-carboxybutyl)sulfonimidoyl]pentanoic acid (PubChem CID 88850329) has the molecular formula C31H30ClFN4O7S and a molecular weight of 657.12 g/mol. Its IUPAC name is 5-[N-[6-amino-5-[2-[3-[(3-chloro-4-fluorobenzoyl)amino]phenyl]ethynyl]pyridine-3-carbonyl]-S-(4-carboxybutyl)sulfonimidoyl]pentanoic acid.

Molecular Properties

• Compound Name: 5-[N-[6-amino-5-[2-[3-[(3-chloro-4-fluorobenzoyl)amino]phenyl]ethynyl]pyridine-3-carbonyl]-S-(4-carboxybutyl)sulfonimidoyl]pentanoic acid
• PubChem CID: 88850329
• Molecular Formula: C31H30ClFN4O7S
• Molecular Weight: 657.12 g/mol
• Exact Mass: 656.15
• IUPAC Name: 5-[N-[6-amino-5-[2-[3-[(3-chloro-4-fluorobenzoyl)amino]phenyl]ethynyl]pyridine-3-carbonyl]-S-(4-carboxybutyl)sulfonimidoyl]pentanoic acid
• SMILES: Nc1ncc(C(=O)N=S(=O)(CCCCC(=O)O)CCCCC(=O)O)cc1C#Cc1cccc(NC(=O)c2ccc(F)c(Cl)c2)c1
• InChI: InChI=1S/C31H30ClFN4O7S/c32-25-18-22(12-13-26(25)33)30(42)36-24-7-5-6-20(16-24)10-11-21-17-23(19-35-29(21)34)31(43)37-45(44,14-3-1-8-27(38)39)15-4-2-9-28(40)41/h5-7,12-13,16-19H,1-4,8-9,14-15H2,(H2,34,35)(H,36,42)(H,38,39)(H,40,41)
• InChIKey: JZKLBWITTGEMRX-UHFFFAOYSA-N
• XLogP: 5.23
• TPSA: 189.11 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	657.12
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	4
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-[6-amino-5-[2-[3-[(3-chloro-4-fluorobenzoyl)amino]phenyl]ethynyl]pyridine-3-carbonyl]-S-(4-carboxybutyl)sulfonimidoyl]pentanoic acid?

The IUPAC name of 5-[N-[6-amino-5-[2-[3-[(3-chloro-4-fluorobenzoyl)amino]phenyl]ethynyl]pyridine-3-carbonyl]-S-(4-carboxybutyl)sulfonimidoyl]pentanoic acid (CID 88850329) is 5-[N-[6-amino-5-[2-[3-[(3-chloro-4-fluorobenzoyl)amino]phenyl]ethynyl]pyridine-3-carbonyl]-S-(4-carboxybutyl)sulfonimidoyl]pentanoic acid.

What is the SMILES notation for 5-[N-[6-amino-5-[2-[3-[(3-chloro-4-fluorobenzoyl)amino]phenyl]ethynyl]pyridine-3-carbonyl]-S-(4-carboxybutyl)sulfonimidoyl]pentanoic acid?

The canonical SMILES for 5-[N-[6-amino-5-[2-[3-[(3-chloro-4-fluorobenzoyl)amino]phenyl]ethynyl]pyridine-3-carbonyl]-S-(4-carboxybutyl)sulfonimidoyl]pentanoic acid is Nc1ncc(C(=O)N=S(=O)(CCCCC(=O)O)CCCCC(=O)O)cc1C#Cc1cccc(NC(=O)c2ccc(F)c(Cl)c2)c1.

What is the InChIKey of 5-[N-[6-amino-5-[2-[3-[(3-chloro-4-fluorobenzoyl)amino]phenyl]ethynyl]pyridine-3-carbonyl]-S-(4-carboxybutyl)sulfonimidoyl]pentanoic acid?

The InChIKey is JZKLBWITTGEMRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30ClFN4O7S/c32-25-18-22(12-13-26(25)33)30(42)36-24-7-5-6-20(16-24)10-11-21-17-23(19-35-29(21)34)31(43)37-45(44,14-3-1-8-27(38)39)15-4-2-9-28(40)41/h5-7,12-13,16-19H,1-4,8-9,14-15H2,(H2,34,35)(H,36,42)(H,38,39)(H,40,41).

What are the key properties of 5-[N-[6-amino-5-[2-[3-[(3-chloro-4-fluorobenzoyl)amino]phenyl]ethynyl]pyridine-3-carbonyl]-S-(4-carboxybutyl)sulfonimidoyl]pentanoic acid?

5-[N-[6-amino-5-[2-[3-[(3-chloro-4-fluorobenzoyl)amino]phenyl]ethynyl]pyridine-3-carbonyl]-S-(4-carboxybutyl)sulfonimidoyl]pentanoic acid has a molecular weight of 657.12 g/mol, XLogP of 5.23, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[N-[6-amino-5-[2-[3-[(3-chloro-4-fluorobenzoyl)amino]phenyl]ethynyl]pyridine-3-carbonyl]-S-(4-carboxybutyl)sulfonimidoyl]pentanoic acid is sourced from PubChem (CID 88850329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).