(3R)-7-fluoro-3-[[2-(3-fluoro-5-hydroxy-2-pyridinyl)-2-[(2-fluoropyridine-4-carbonyl)amino]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid

C22H16BF3N4O7 — CID 156746444

About (3R)-7-fluoro-3-[[2-(3-fluoro-5-hydroxy-2-pyridinyl)-2-[(2-fluoropyridine-4-carbonyl)amino]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid

(3R)-7-fluoro-3-[[2-(3-fluoro-5-hydroxy-2-pyridinyl)-2-[(2-fluoropyridine-4-carbonyl)amino]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (PubChem CID 156746444) has the molecular formula C22H16BF3N4O7 and a molecular weight of 516.20 g/mol. Its IUPAC name is (3R)-7-fluoro-3-[[2-(3-fluoro-5-hydroxy-2-pyridinyl)-2-[(2-fluoropyridine-4-carbonyl)amino]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.

Molecular Properties

• Compound Name: (3R)-7-fluoro-3-[[2-(3-fluoro-5-hydroxy-2-pyridinyl)-2-[(2-fluoropyridine-4-carbonyl)amino]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
• PubChem CID: 156746444
• Molecular Formula: C22H16BF3N4O7
• Molecular Weight: 516.20 g/mol
• Exact Mass: 516.11
• IUPAC Name: (3R)-7-fluoro-3-[[2-(3-fluoro-5-hydroxy-2-pyridinyl)-2-[(2-fluoropyridine-4-carbonyl)amino]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
• SMILES: O=C(NC(C(=O)N[C@H]1Cc2ccc(F)c(C(=O)O)c2OB1O)c1ncc(O)cc1F)c1ccnc(F)c1
• InChI: InChI=1S/C22H16BF3N4O7/c24-12-2-1-9-5-14(23(36)37-19(9)16(12)22(34)35)29-21(33)18(17-13(25)7-11(31)8-28-17)30-20(32)10-3-4-27-15(26)6-10/h1-4,6-8,14,18,31,36H,5H2,(H,29,33)(H,30,32)(H,34,35)/t14-,18?/m0/s1
• InChIKey: YIHFSMCKPWKFLJ-PIVQAISJSA-N
• XLogP: 0.91
• TPSA: 170.97 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.20
LogP ≤ 5	0.91
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R)-7-fluoro-3-[[2-(3-fluoro-5-hydroxy-2-pyridinyl)-2-[(2-fluoropyridine-4-carbonyl)amino]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?

The IUPAC name of (3R)-7-fluoro-3-[[2-(3-fluoro-5-hydroxy-2-pyridinyl)-2-[(2-fluoropyridine-4-carbonyl)amino]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (CID 156746444) is (3R)-7-fluoro-3-[[2-(3-fluoro-5-hydroxy-2-pyridinyl)-2-[(2-fluoropyridine-4-carbonyl)amino]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.

What is the SMILES notation for (3R)-7-fluoro-3-[[2-(3-fluoro-5-hydroxy-2-pyridinyl)-2-[(2-fluoropyridine-4-carbonyl)amino]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?

The canonical SMILES for (3R)-7-fluoro-3-[[2-(3-fluoro-5-hydroxy-2-pyridinyl)-2-[(2-fluoropyridine-4-carbonyl)amino]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is O=C(NC(C(=O)N[C@H]1Cc2ccc(F)c(C(=O)O)c2OB1O)c1ncc(O)cc1F)c1ccnc(F)c1.

What is the InChIKey of (3R)-7-fluoro-3-[[2-(3-fluoro-5-hydroxy-2-pyridinyl)-2-[(2-fluoropyridine-4-carbonyl)amino]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?

The InChIKey is YIHFSMCKPWKFLJ-PIVQAISJSA-N. The full InChI is InChI=1S/C22H16BF3N4O7/c24-12-2-1-9-5-14(23(36)37-19(9)16(12)22(34)35)29-21(33)18(17-13(25)7-11(31)8-28-17)30-20(32)10-3-4-27-15(26)6-10/h1-4,6-8,14,18,31,36H,5H2,(H,29,33)(H,30,32)(H,34,35)/t14-,18?/m0/s1.

What are the key properties of (3R)-7-fluoro-3-[[2-(3-fluoro-5-hydroxy-2-pyridinyl)-2-[(2-fluoropyridine-4-carbonyl)amino]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?

(3R)-7-fluoro-3-[[2-(3-fluoro-5-hydroxy-2-pyridinyl)-2-[(2-fluoropyridine-4-carbonyl)amino]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid has a molecular weight of 516.20 g/mol, XLogP of 0.91, 6 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-7-fluoro-3-[[2-(3-fluoro-5-hydroxy-2-pyridinyl)-2-[(2-fluoropyridine-4-carbonyl)amino]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is sourced from PubChem (CID 156746444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).