(2S)-2-[(3-bromo-5-chloro-2-fluoropyridine-4-carbonyl)amino]-4-[3-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethyl]cyclobutyl]oxybutanoic acid

C25H28BrClFN3O4 — CID 161224831

About (2S)-2-[(3-bromo-5-chloro-2-fluoropyridine-4-carbonyl)amino]-4-[3-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethyl]cyclobutyl]oxybutanoic acid

(2S)-2-[(3-bromo-5-chloro-2-fluoropyridine-4-carbonyl)amino]-4-[3-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethyl]cyclobutyl]oxybutanoic acid (PubChem CID 161224831) has the molecular formula C25H28BrClFN3O4 and a molecular weight of 568.87 g/mol. Its IUPAC name is (2S)-2-[(3-bromo-5-chloro-2-fluoropyridine-4-carbonyl)amino]-4-[3-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethyl]cyclobutyl]oxybutanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[(3-bromo-5-chloro-2-fluoropyridine-4-carbonyl)amino]-4-[3-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethyl]cyclobutyl]oxybutanoic acid
• PubChem CID: 161224831
• Molecular Formula: C25H28BrClFN3O4
• Molecular Weight: 568.87 g/mol
• Exact Mass: 567.09
• IUPAC Name: (2S)-2-[(3-bromo-5-chloro-2-fluoropyridine-4-carbonyl)amino]-4-[3-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethyl]cyclobutyl]oxybutanoic acid
• SMILES: O=C(N[C@@H](CCOC1CC(CCc2ccc3c(n2)CCCC3)C1)C(=O)O)c1c(Cl)cnc(F)c1Br
• InChI: InChI=1S/C25H28BrClFN3O4/c26-22-21(18(27)13-29-23(22)28)24(32)31-20(25(33)34)9-10-35-17-11-14(12-17)5-7-16-8-6-15-3-1-2-4-19(15)30-16/h6,8,13-14,17,20H,1-5,7,9-12H2,(H,31,32)(H,33,34)/t14?,17?,20-/m0/s1
• InChIKey: UXZDAYOSHFRRDR-GAGFWEIESA-N
• XLogP: 4.91
• TPSA: 101.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.87
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3-bromo-5-chloro-2-fluoropyridine-4-carbonyl)amino]-4-[3-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethyl]cyclobutyl]oxybutanoic acid?

The IUPAC name of (2S)-2-[(3-bromo-5-chloro-2-fluoropyridine-4-carbonyl)amino]-4-[3-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethyl]cyclobutyl]oxybutanoic acid (CID 161224831) is (2S)-2-[(3-bromo-5-chloro-2-fluoropyridine-4-carbonyl)amino]-4-[3-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethyl]cyclobutyl]oxybutanoic acid.

What is the SMILES notation for (2S)-2-[(3-bromo-5-chloro-2-fluoropyridine-4-carbonyl)amino]-4-[3-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethyl]cyclobutyl]oxybutanoic acid?

The canonical SMILES for (2S)-2-[(3-bromo-5-chloro-2-fluoropyridine-4-carbonyl)amino]-4-[3-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethyl]cyclobutyl]oxybutanoic acid is O=C(N[C@@H](CCOC1CC(CCc2ccc3c(n2)CCCC3)C1)C(=O)O)c1c(Cl)cnc(F)c1Br.

What is the InChIKey of (2S)-2-[(3-bromo-5-chloro-2-fluoropyridine-4-carbonyl)amino]-4-[3-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethyl]cyclobutyl]oxybutanoic acid?

The InChIKey is UXZDAYOSHFRRDR-GAGFWEIESA-N. The full InChI is InChI=1S/C25H28BrClFN3O4/c26-22-21(18(27)13-29-23(22)28)24(32)31-20(25(33)34)9-10-35-17-11-14(12-17)5-7-16-8-6-15-3-1-2-4-19(15)30-16/h6,8,13-14,17,20H,1-5,7,9-12H2,(H,31,32)(H,33,34)/t14?,17?,20-/m0/s1.

What are the key properties of (2S)-2-[(3-bromo-5-chloro-2-fluoropyridine-4-carbonyl)amino]-4-[3-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethyl]cyclobutyl]oxybutanoic acid?

(2S)-2-[(3-bromo-5-chloro-2-fluoropyridine-4-carbonyl)amino]-4-[3-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethyl]cyclobutyl]oxybutanoic acid has a molecular weight of 568.87 g/mol, XLogP of 4.91, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(3-bromo-5-chloro-2-fluoropyridine-4-carbonyl)amino]-4-[3-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethyl]cyclobutyl]oxybutanoic acid is sourced from PubChem (CID 161224831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).