1-[3-fluoro-4-[2-[4-[4-(hydrazinecarbonyl)-1,6-naphthyridin-2-yl]phenyl]ethynyl]benzoyl]pyrrolidine-2-carboxylic acid

C29H22FN5O4 — CID 123510316

About 1-[3-fluoro-4-[2-[4-[4-(hydrazinecarbonyl)-1,6-naphthyridin-2-yl]phenyl]ethynyl]benzoyl]pyrrolidine-2-carboxylic acid

1-[3-fluoro-4-[2-[4-[4-(hydrazinecarbonyl)-1,6-naphthyridin-2-yl]phenyl]ethynyl]benzoyl]pyrrolidine-2-carboxylic acid (PubChem CID 123510316) has the molecular formula C29H22FN5O4 and a molecular weight of 523.52 g/mol. Its IUPAC name is 1-[3-fluoro-4-[2-[4-[4-(hydrazinecarbonyl)-1,6-naphthyridin-2-yl]phenyl]ethynyl]benzoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: 1-[3-fluoro-4-[2-[4-[4-(hydrazinecarbonyl)-1,6-naphthyridin-2-yl]phenyl]ethynyl]benzoyl]pyrrolidine-2-carboxylic acid
• PubChem CID: 123510316
• Molecular Formula: C29H22FN5O4
• Molecular Weight: 523.52 g/mol
• Exact Mass: 523.17
• IUPAC Name: 1-[3-fluoro-4-[2-[4-[4-(hydrazinecarbonyl)-1,6-naphthyridin-2-yl]phenyl]ethynyl]benzoyl]pyrrolidine-2-carboxylic acid
• SMILES: NNC(=O)c1cc(-c2ccc(C#Cc3ccc(C(=O)N4CCCC4C(=O)O)cc3F)cc2)nc2ccncc12
• InChI: InChI=1S/C29H22FN5O4/c30-23-14-20(28(37)35-13-1-2-26(35)29(38)39)10-9-18(23)6-3-17-4-7-19(8-5-17)25-15-21(27(36)34-31)22-16-32-12-11-24(22)33-25/h4-5,7-12,14-16,26H,1-2,13,31H2,(H,34,36)(H,38,39)
• InChIKey: GDRGORZDGHUZOC-UHFFFAOYSA-N
• XLogP: 3.13
• TPSA: 138.51 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.52
LogP ≤ 5	3.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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-fluoro-4-[2-[4-[4-(hydrazinecarbonyl)-1,6-naphthyridin-2-yl]phenyl]ethynyl]benzoyl]pyrrolidine-2-carboxylic acid?

The IUPAC name of 1-[3-fluoro-4-[2-[4-[4-(hydrazinecarbonyl)-1,6-naphthyridin-2-yl]phenyl]ethynyl]benzoyl]pyrrolidine-2-carboxylic acid (CID 123510316) is 1-[3-fluoro-4-[2-[4-[4-(hydrazinecarbonyl)-1,6-naphthyridin-2-yl]phenyl]ethynyl]benzoyl]pyrrolidine-2-carboxylic acid.

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

The canonical SMILES for 1-[3-fluoro-4-[2-[4-[4-(hydrazinecarbonyl)-1,6-naphthyridin-2-yl]phenyl]ethynyl]benzoyl]pyrrolidine-2-carboxylic acid is NNC(=O)c1cc(-c2ccc(C#Cc3ccc(C(=O)N4CCCC4C(=O)O)cc3F)cc2)nc2ccncc12.

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

The InChIKey is GDRGORZDGHUZOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22FN5O4/c30-23-14-20(28(37)35-13-1-2-26(35)29(38)39)10-9-18(23)6-3-17-4-7-19(8-5-17)25-15-21(27(36)34-31)22-16-32-12-11-24(22)33-25/h4-5,7-12,14-16,26H,1-2,13,31H2,(H,34,36)(H,38,39).

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

1-[3-fluoro-4-[2-[4-[4-(hydrazinecarbonyl)-1,6-naphthyridin-2-yl]phenyl]ethynyl]benzoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 523.52 g/mol, XLogP of 3.13, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-fluoro-4-[2-[4-[4-(hydrazinecarbonyl)-1,6-naphthyridin-2-yl]phenyl]ethynyl]benzoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 123510316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).