sodium;N-(3-fluorophenyl)-2-[3-[[7-[4-(oxomethyl)phenyl]quinazolin-4-yl]amino]-1H-pyrazol-5-yl]acetamide;hydroxide

C26H19FN6NaO3- — CID 58293243

About sodium;N-(3-fluorophenyl)-2-[3-[[7-[4-(oxomethyl)phenyl]quinazolin-4-yl]amino]-1H-pyrazol-5-yl]acetamide;hydroxide

sodium;N-(3-fluorophenyl)-2-[3-[[7-[4-(oxomethyl)phenyl]quinazolin-4-yl]amino]-1H-pyrazol-5-yl]acetamide;hydroxide (PubChem CID 58293243) has the molecular formula C26H19FN6NaO3- and a molecular weight of 505.47 g/mol. Its IUPAC name is sodium;N-(3-fluorophenyl)-2-[3-[[7-[4-(oxomethyl)phenyl]quinazolin-4-yl]amino]-1H-pyrazol-5-yl]acetamide;hydroxide.

Molecular Properties

• Compound Name: sodium;N-(3-fluorophenyl)-2-[3-[[7-[4-(oxomethyl)phenyl]quinazolin-4-yl]amino]-1H-pyrazol-5-yl]acetamide;hydroxide
• PubChem CID: 58293243
• Molecular Formula: C26H19FN6NaO3-
• Molecular Weight: 505.47 g/mol
• Exact Mass: 505.14
• IUPAC Name: sodium;N-(3-fluorophenyl)-2-[3-[[7-[4-(oxomethyl)phenyl]quinazolin-4-yl]amino]-1H-pyrazol-5-yl]acetamide;hydroxide
• SMILES: O=[C-]c1ccc(-c2ccc3c(Nc4cc(CC(=O)Nc5cccc(F)c5)[nH]n4)ncnc3c2)cc1.[Na+].[OH-]
• InChI: InChI=1S/C26H18FN6O2.Na.H2O/c27-19-2-1-3-20(11-19)30-25(35)13-21-12-24(33-32-21)31-26-22-9-8-18(10-23(22)28-15-29-26)17-6-4-16(14-34)5-7-17;;/h1-12,15H,13H2,(H,30,35)(H2,28,29,31,32,33);;1H2/q-1;+1;/p-1
• InChIKey: LNZRXYWAXKXSLW-UHFFFAOYSA-M
• XLogP: 1.37
• TPSA: 142.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.47
LogP ≤ 5	1.37
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of sodium;N-(3-fluorophenyl)-2-[3-[[7-[4-(oxomethyl)phenyl]quinazolin-4-yl]amino]-1H-pyrazol-5-yl]acetamide;hydroxide?

The IUPAC name of sodium;N-(3-fluorophenyl)-2-[3-[[7-[4-(oxomethyl)phenyl]quinazolin-4-yl]amino]-1H-pyrazol-5-yl]acetamide;hydroxide (CID 58293243) is sodium;N-(3-fluorophenyl)-2-[3-[[7-[4-(oxomethyl)phenyl]quinazolin-4-yl]amino]-1H-pyrazol-5-yl]acetamide;hydroxide.

What is the SMILES notation for sodium;N-(3-fluorophenyl)-2-[3-[[7-[4-(oxomethyl)phenyl]quinazolin-4-yl]amino]-1H-pyrazol-5-yl]acetamide;hydroxide?

The canonical SMILES for sodium;N-(3-fluorophenyl)-2-[3-[[7-[4-(oxomethyl)phenyl]quinazolin-4-yl]amino]-1H-pyrazol-5-yl]acetamide;hydroxide is O=[C-]c1ccc(-c2ccc3c(Nc4cc(CC(=O)Nc5cccc(F)c5)[nH]n4)ncnc3c2)cc1.[Na+].[OH-].

What is the InChIKey of sodium;N-(3-fluorophenyl)-2-[3-[[7-[4-(oxomethyl)phenyl]quinazolin-4-yl]amino]-1H-pyrazol-5-yl]acetamide;hydroxide?

The InChIKey is LNZRXYWAXKXSLW-UHFFFAOYSA-M. The full InChI is InChI=1S/C26H18FN6O2.Na.H2O/c27-19-2-1-3-20(11-19)30-25(35)13-21-12-24(33-32-21)31-26-22-9-8-18(10-23(22)28-15-29-26)17-6-4-16(14-34)5-7-17;;/h1-12,15H,13H2,(H,30,35)(H2,28,29,31,32,33);;1H2/q-1;+1;/p-1.

What are the key properties of sodium;N-(3-fluorophenyl)-2-[3-[[7-[4-(oxomethyl)phenyl]quinazolin-4-yl]amino]-1H-pyrazol-5-yl]acetamide;hydroxide?

sodium;N-(3-fluorophenyl)-2-[3-[[7-[4-(oxomethyl)phenyl]quinazolin-4-yl]amino]-1H-pyrazol-5-yl]acetamide;hydroxide has a molecular weight of 505.47 g/mol, XLogP of 1.37, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;N-(3-fluorophenyl)-2-[3-[[7-[4-(oxomethyl)phenyl]quinazolin-4-yl]amino]-1H-pyrazol-5-yl]acetamide;hydroxide is sourced from PubChem (CID 58293243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).