(2S)-2-[(3-chloro-5-fluoropyridine-4-carbonyl)amino]-4-[(2R)-2-methyl-4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]butanoic acid

C23H28ClFN4O4 — CID 146462435

About (2S)-2-[(3-chloro-5-fluoropyridine-4-carbonyl)amino]-4-[(2R)-2-methyl-4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]butanoic acid

(2S)-2-[(3-chloro-5-fluoropyridine-4-carbonyl)amino]-4-[(2R)-2-methyl-4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]butanoic acid (PubChem CID 146462435) has the molecular formula C23H28ClFN4O4 and a molecular weight of 478.95 g/mol. Its IUPAC name is (2S)-2-[(3-chloro-5-fluoropyridine-4-carbonyl)amino]-4-[(2R)-2-methyl-4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]butanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[(3-chloro-5-fluoropyridine-4-carbonyl)amino]-4-[(2R)-2-methyl-4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]butanoic acid
• PubChem CID: 146462435
• Molecular Formula: C23H28ClFN4O4
• Molecular Weight: 478.95 g/mol
• Exact Mass: 478.18
• IUPAC Name: (2S)-2-[(3-chloro-5-fluoropyridine-4-carbonyl)amino]-4-[(2R)-2-methyl-4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]butanoic acid
• SMILES: C[C@H](CCc1ccc2c(n1)NCCC2)COCC[C@H](NC(=O)c1c(F)cncc1Cl)C(=O)O
• InChI: InChI=1S/C23H28ClFN4O4/c1-14(4-6-16-7-5-15-3-2-9-27-21(15)28-16)13-33-10-8-19(23(31)32)29-22(30)20-17(24)11-26-12-18(20)25/h5,7,11-12,14,19H,2-4,6,8-10,13H2,1H3,(H,27,28)(H,29,30)(H,31,32)/t14-,19+/m1/s1
• InChIKey: CLXOUWREWNHRAF-KUHUBIRLSA-N
• XLogP: 3.49
• TPSA: 113.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	478.95
LogP ≤ 5	3.49
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3-chloro-5-fluoropyridine-4-carbonyl)amino]-4-[(2R)-2-methyl-4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]butanoic acid?

The IUPAC name of (2S)-2-[(3-chloro-5-fluoropyridine-4-carbonyl)amino]-4-[(2R)-2-methyl-4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]butanoic acid (CID 146462435) is (2S)-2-[(3-chloro-5-fluoropyridine-4-carbonyl)amino]-4-[(2R)-2-methyl-4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]butanoic acid.

What is the SMILES notation for (2S)-2-[(3-chloro-5-fluoropyridine-4-carbonyl)amino]-4-[(2R)-2-methyl-4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]butanoic acid?

The canonical SMILES for (2S)-2-[(3-chloro-5-fluoropyridine-4-carbonyl)amino]-4-[(2R)-2-methyl-4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]butanoic acid is C[C@H](CCc1ccc2c(n1)NCCC2)COCC[C@H](NC(=O)c1c(F)cncc1Cl)C(=O)O.

What is the InChIKey of (2S)-2-[(3-chloro-5-fluoropyridine-4-carbonyl)amino]-4-[(2R)-2-methyl-4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]butanoic acid?

The InChIKey is CLXOUWREWNHRAF-KUHUBIRLSA-N. The full InChI is InChI=1S/C23H28ClFN4O4/c1-14(4-6-16-7-5-15-3-2-9-27-21(15)28-16)13-33-10-8-19(23(31)32)29-22(30)20-17(24)11-26-12-18(20)25/h5,7,11-12,14,19H,2-4,6,8-10,13H2,1H3,(H,27,28)(H,29,30)(H,31,32)/t14-,19+/m1/s1.

What are the key properties of (2S)-2-[(3-chloro-5-fluoropyridine-4-carbonyl)amino]-4-[(2R)-2-methyl-4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]butanoic acid?

(2S)-2-[(3-chloro-5-fluoropyridine-4-carbonyl)amino]-4-[(2R)-2-methyl-4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]butanoic acid has a molecular weight of 478.95 g/mol, XLogP of 3.49, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(3-chloro-5-fluoropyridine-4-carbonyl)amino]-4-[(2R)-2-methyl-4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]butanoic acid is sourced from PubChem (CID 146462435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).