(2S)-2-[(5-chloro-3-fluoro-2-methylpyridine-4-carbonyl)oxy-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]amino]-4-hydroxybutanoic acid

C25H30ClFN4O5 — CID 172804431

About (2S)-2-[(5-chloro-3-fluoro-2-methylpyridine-4-carbonyl)oxy-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]amino]-4-hydroxybutanoic acid

(2S)-2-[(5-chloro-3-fluoro-2-methylpyridine-4-carbonyl)oxy-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]amino]-4-hydroxybutanoic acid (PubChem CID 172804431) has the molecular formula C25H30ClFN4O5 and a molecular weight of 520.99 g/mol. Its IUPAC name is (2S)-2-[(5-chloro-3-fluoro-2-methylpyridine-4-carbonyl)oxy-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]amino]-4-hydroxybutanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[(5-chloro-3-fluoro-2-methylpyridine-4-carbonyl)oxy-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]amino]-4-hydroxybutanoic acid
• PubChem CID: 172804431
• Molecular Formula: C25H30ClFN4O5
• Molecular Weight: 520.99 g/mol
• Exact Mass: 520.19
• IUPAC Name: (2S)-2-[(5-chloro-3-fluoro-2-methylpyridine-4-carbonyl)oxy-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]amino]-4-hydroxybutanoic acid
• SMILES: Cc1ncc(Cl)c(C(=O)ON(C2CC(CCc3ccc4c(n3)NCCC4)C2)[C@@H](CCO)C(=O)O)c1F
• InChI: InChI=1S/C25H30ClFN4O5/c1-14-22(27)21(19(26)13-29-14)25(35)36-31(20(8-10-32)24(33)34)18-11-15(12-18)4-6-17-7-5-16-3-2-9-28-23(16)30-17/h5,7,13,15,18,20,32H,2-4,6,8-12H2,1H3,(H,28,30)(H,33,34)/t15?,18?,20-/m0/s1
• InChIKey: RHTFAEXEFAHFGO-UPQHMETBSA-N
• XLogP: 3.56
• TPSA: 124.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.99
LogP ≤ 5	3.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(5-chloro-3-fluoro-2-methylpyridine-4-carbonyl)oxy-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]amino]-4-hydroxybutanoic acid?

The IUPAC name of (2S)-2-[(5-chloro-3-fluoro-2-methylpyridine-4-carbonyl)oxy-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]amino]-4-hydroxybutanoic acid (CID 172804431) is (2S)-2-[(5-chloro-3-fluoro-2-methylpyridine-4-carbonyl)oxy-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]amino]-4-hydroxybutanoic acid.

What is the SMILES notation for (2S)-2-[(5-chloro-3-fluoro-2-methylpyridine-4-carbonyl)oxy-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]amino]-4-hydroxybutanoic acid?

The canonical SMILES for (2S)-2-[(5-chloro-3-fluoro-2-methylpyridine-4-carbonyl)oxy-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]amino]-4-hydroxybutanoic acid is Cc1ncc(Cl)c(C(=O)ON(C2CC(CCc3ccc4c(n3)NCCC4)C2)[C@@H](CCO)C(=O)O)c1F.

What is the InChIKey of (2S)-2-[(5-chloro-3-fluoro-2-methylpyridine-4-carbonyl)oxy-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]amino]-4-hydroxybutanoic acid?

The InChIKey is RHTFAEXEFAHFGO-UPQHMETBSA-N. The full InChI is InChI=1S/C25H30ClFN4O5/c1-14-22(27)21(19(26)13-29-14)25(35)36-31(20(8-10-32)24(33)34)18-11-15(12-18)4-6-17-7-5-16-3-2-9-28-23(16)30-17/h5,7,13,15,18,20,32H,2-4,6,8-12H2,1H3,(H,28,30)(H,33,34)/t15?,18?,20-/m0/s1.

What are the key properties of (2S)-2-[(5-chloro-3-fluoro-2-methylpyridine-4-carbonyl)oxy-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]amino]-4-hydroxybutanoic acid?

(2S)-2-[(5-chloro-3-fluoro-2-methylpyridine-4-carbonyl)oxy-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]amino]-4-hydroxybutanoic acid has a molecular weight of 520.99 g/mol, XLogP of 3.56, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(5-chloro-3-fluoro-2-methylpyridine-4-carbonyl)oxy-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]amino]-4-hydroxybutanoic acid is sourced from PubChem (CID 172804431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).