1-[3-chloro-4-[2-[4-[4-(hydrazinecarbonyl)-1,6-naphthyridin-2-yl]phenyl]ethynyl]phenyl]sulfonylpyrrolidine-2-carboxylic acid

C28H22ClN5O5S — CID 123564933

About 1-[3-chloro-4-[2-[4-[4-(hydrazinecarbonyl)-1,6-naphthyridin-2-yl]phenyl]ethynyl]phenyl]sulfonylpyrrolidine-2-carboxylic acid

1-[3-chloro-4-[2-[4-[4-(hydrazinecarbonyl)-1,6-naphthyridin-2-yl]phenyl]ethynyl]phenyl]sulfonylpyrrolidine-2-carboxylic acid (PubChem CID 123564933) has the molecular formula C28H22ClN5O5S and a molecular weight of 576.03 g/mol. Its IUPAC name is 1-[3-chloro-4-[2-[4-[4-(hydrazinecarbonyl)-1,6-naphthyridin-2-yl]phenyl]ethynyl]phenyl]sulfonylpyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: 1-[3-chloro-4-[2-[4-[4-(hydrazinecarbonyl)-1,6-naphthyridin-2-yl]phenyl]ethynyl]phenyl]sulfonylpyrrolidine-2-carboxylic acid
• PubChem CID: 123564933
• Molecular Formula: C28H22ClN5O5S
• Molecular Weight: 576.03 g/mol
• Exact Mass: 575.10
• IUPAC Name: 1-[3-chloro-4-[2-[4-[4-(hydrazinecarbonyl)-1,6-naphthyridin-2-yl]phenyl]ethynyl]phenyl]sulfonylpyrrolidine-2-carboxylic acid
• SMILES: NNC(=O)c1cc(-c2ccc(C#Cc3ccc(S(=O)(=O)N4CCCC4C(=O)O)cc3Cl)cc2)nc2ccncc12
• InChI: InChI=1S/C28H22ClN5O5S/c29-23-14-20(40(38,39)34-13-1-2-26(34)28(36)37)10-9-18(23)6-3-17-4-7-19(8-5-17)25-15-21(27(35)33-30)22-16-31-12-11-24(22)32-25/h4-5,7-12,14-16,26H,1-2,13,30H2,(H,33,35)(H,36,37)
• InChIKey: SBUVEHNNSQBSBZ-UHFFFAOYSA-N
• XLogP: 3.19
• TPSA: 155.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	576.03
LogP ≤ 5	3.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-4-[2-[4-[4-(hydrazinecarbonyl)-1,6-naphthyridin-2-yl]phenyl]ethynyl]phenyl]sulfonylpyrrolidine-2-carboxylic acid?

The IUPAC name of 1-[3-chloro-4-[2-[4-[4-(hydrazinecarbonyl)-1,6-naphthyridin-2-yl]phenyl]ethynyl]phenyl]sulfonylpyrrolidine-2-carboxylic acid (CID 123564933) is 1-[3-chloro-4-[2-[4-[4-(hydrazinecarbonyl)-1,6-naphthyridin-2-yl]phenyl]ethynyl]phenyl]sulfonylpyrrolidine-2-carboxylic acid.

What is the SMILES notation for 1-[3-chloro-4-[2-[4-[4-(hydrazinecarbonyl)-1,6-naphthyridin-2-yl]phenyl]ethynyl]phenyl]sulfonylpyrrolidine-2-carboxylic acid?

The canonical SMILES for 1-[3-chloro-4-[2-[4-[4-(hydrazinecarbonyl)-1,6-naphthyridin-2-yl]phenyl]ethynyl]phenyl]sulfonylpyrrolidine-2-carboxylic acid is NNC(=O)c1cc(-c2ccc(C#Cc3ccc(S(=O)(=O)N4CCCC4C(=O)O)cc3Cl)cc2)nc2ccncc12.

What is the InChIKey of 1-[3-chloro-4-[2-[4-[4-(hydrazinecarbonyl)-1,6-naphthyridin-2-yl]phenyl]ethynyl]phenyl]sulfonylpyrrolidine-2-carboxylic acid?

The InChIKey is SBUVEHNNSQBSBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22ClN5O5S/c29-23-14-20(40(38,39)34-13-1-2-26(34)28(36)37)10-9-18(23)6-3-17-4-7-19(8-5-17)25-15-21(27(35)33-30)22-16-31-12-11-24(22)32-25/h4-5,7-12,14-16,26H,1-2,13,30H2,(H,33,35)(H,36,37).

What are the key properties of 1-[3-chloro-4-[2-[4-[4-(hydrazinecarbonyl)-1,6-naphthyridin-2-yl]phenyl]ethynyl]phenyl]sulfonylpyrrolidine-2-carboxylic acid?

1-[3-chloro-4-[2-[4-[4-(hydrazinecarbonyl)-1,6-naphthyridin-2-yl]phenyl]ethynyl]phenyl]sulfonylpyrrolidine-2-carboxylic acid has a molecular weight of 576.03 g/mol, XLogP of 3.19, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-chloro-4-[2-[4-[4-(hydrazinecarbonyl)-1,6-naphthyridin-2-yl]phenyl]ethynyl]phenyl]sulfonylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 123564933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).