2-[(2-chloro-3-fluorobenzoyl)amino]-5-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propoxy]pentanoic acid

C23H27ClFN3O4 — CID 146462785

About 2-[(2-chloro-3-fluorobenzoyl)amino]-5-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propoxy]pentanoic acid

2-[(2-chloro-3-fluorobenzoyl)amino]-5-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propoxy]pentanoic acid (PubChem CID 146462785) has the molecular formula C23H27ClFN3O4 and a molecular weight of 463.94 g/mol. Its IUPAC name is 2-[(2-chloro-3-fluorobenzoyl)amino]-5-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propoxy]pentanoic acid.

Molecular Properties

• Compound Name: 2-[(2-chloro-3-fluorobenzoyl)amino]-5-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propoxy]pentanoic acid
• PubChem CID: 146462785
• Molecular Formula: C23H27ClFN3O4
• Molecular Weight: 463.94 g/mol
• Exact Mass: 463.17
• IUPAC Name: 2-[(2-chloro-3-fluorobenzoyl)amino]-5-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propoxy]pentanoic acid
• SMILES: O=C(NC(CCCOCCCc1ccc2c(n1)NCCC2)C(=O)O)c1cccc(F)c1Cl
• InChI: InChI=1S/C23H27ClFN3O4/c24-20-17(7-1-8-18(20)25)22(29)28-19(23(30)31)9-4-14-32-13-3-6-16-11-10-15-5-2-12-26-21(15)27-16/h1,7-8,10-11,19H,2-6,9,12-14H2,(H,26,27)(H,28,29)(H,30,31)
• InChIKey: SLRFNAJLBLJOQR-UHFFFAOYSA-N
• XLogP: 3.84
• TPSA: 100.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	463.94
LogP ≤ 5	3.84
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-3-fluorobenzoyl)amino]-5-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propoxy]pentanoic acid?

The IUPAC name of 2-[(2-chloro-3-fluorobenzoyl)amino]-5-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propoxy]pentanoic acid (CID 146462785) is 2-[(2-chloro-3-fluorobenzoyl)amino]-5-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propoxy]pentanoic acid.

What is the SMILES notation for 2-[(2-chloro-3-fluorobenzoyl)amino]-5-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propoxy]pentanoic acid?

The canonical SMILES for 2-[(2-chloro-3-fluorobenzoyl)amino]-5-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propoxy]pentanoic acid is O=C(NC(CCCOCCCc1ccc2c(n1)NCCC2)C(=O)O)c1cccc(F)c1Cl.

What is the InChIKey of 2-[(2-chloro-3-fluorobenzoyl)amino]-5-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propoxy]pentanoic acid?

The InChIKey is SLRFNAJLBLJOQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClFN3O4/c24-20-17(7-1-8-18(20)25)22(29)28-19(23(30)31)9-4-14-32-13-3-6-16-11-10-15-5-2-12-26-21(15)27-16/h1,7-8,10-11,19H,2-6,9,12-14H2,(H,26,27)(H,28,29)(H,30,31).

What are the key properties of 2-[(2-chloro-3-fluorobenzoyl)amino]-5-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propoxy]pentanoic acid?

2-[(2-chloro-3-fluorobenzoyl)amino]-5-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propoxy]pentanoic acid has a molecular weight of 463.94 g/mol, XLogP of 3.84, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2-chloro-3-fluorobenzoyl)amino]-5-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propoxy]pentanoic acid is sourced from PubChem (CID 146462785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).