sodium;1-[5-(azetidine-1-carbonyl)-1-propan-2-ylpyrazol-3-yl]sulfonyl-3-[4-fluoro-2,6-di(propan-2-yl)phenyl]urea;hydride

C23H33FN5NaO4S — CID 175013477

About sodium;1-[5-(azetidine-1-carbonyl)-1-propan-2-ylpyrazol-3-yl]sulfonyl-3-[4-fluoro-2,6-di(propan-2-yl)phenyl]urea;hydride

sodium;1-[5-(azetidine-1-carbonyl)-1-propan-2-ylpyrazol-3-yl]sulfonyl-3-[4-fluoro-2,6-di(propan-2-yl)phenyl]urea;hydride (PubChem CID 175013477) has the molecular formula C23H33FN5NaO4S and a molecular weight of 517.60 g/mol. Its IUPAC name is sodium;1-[5-(azetidine-1-carbonyl)-1-propan-2-ylpyrazol-3-yl]sulfonyl-3-[4-fluoro-2,6-di(propan-2-yl)phenyl]urea;hydride.

Molecular Properties

• Compound Name: sodium;1-[5-(azetidine-1-carbonyl)-1-propan-2-ylpyrazol-3-yl]sulfonyl-3-[4-fluoro-2,6-di(propan-2-yl)phenyl]urea;hydride
• PubChem CID: 175013477
• Molecular Formula: C23H33FN5NaO4S
• Molecular Weight: 517.60 g/mol
• Exact Mass: 517.21
• IUPAC Name: sodium;1-[5-(azetidine-1-carbonyl)-1-propan-2-ylpyrazol-3-yl]sulfonyl-3-[4-fluoro-2,6-di(propan-2-yl)phenyl]urea;hydride
• SMILES: CC(C)c1cc(F)cc(C(C)C)c1NC(=O)NS(=O)(=O)c1cc(C(=O)N2CCC2)n(C(C)C)n1.[H-].[Na+]
• InChI: InChI=1S/C23H32FN5O4S.Na.H/c1-13(2)17-10-16(24)11-18(14(3)4)21(17)25-23(31)27-34(32,33)20-12-19(29(26-20)15(5)6)22(30)28-8-7-9-28;;/h10-15H,7-9H2,1-6H3,(H2,25,27,31);;/q;+1;-1
• InChIKey: DMRCCNHNBNVMAH-UHFFFAOYSA-N
• XLogP: 1.32
• TPSA: 113.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.60
LogP ≤ 5	1.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of sodium;1-[5-(azetidine-1-carbonyl)-1-propan-2-ylpyrazol-3-yl]sulfonyl-3-[4-fluoro-2,6-di(propan-2-yl)phenyl]urea;hydride?

The IUPAC name of sodium;1-[5-(azetidine-1-carbonyl)-1-propan-2-ylpyrazol-3-yl]sulfonyl-3-[4-fluoro-2,6-di(propan-2-yl)phenyl]urea;hydride (CID 175013477) is sodium;1-[5-(azetidine-1-carbonyl)-1-propan-2-ylpyrazol-3-yl]sulfonyl-3-[4-fluoro-2,6-di(propan-2-yl)phenyl]urea;hydride.

What is the SMILES notation for sodium;1-[5-(azetidine-1-carbonyl)-1-propan-2-ylpyrazol-3-yl]sulfonyl-3-[4-fluoro-2,6-di(propan-2-yl)phenyl]urea;hydride?

The canonical SMILES for sodium;1-[5-(azetidine-1-carbonyl)-1-propan-2-ylpyrazol-3-yl]sulfonyl-3-[4-fluoro-2,6-di(propan-2-yl)phenyl]urea;hydride is CC(C)c1cc(F)cc(C(C)C)c1NC(=O)NS(=O)(=O)c1cc(C(=O)N2CCC2)n(C(C)C)n1.[H-].[Na+].

What is the InChIKey of sodium;1-[5-(azetidine-1-carbonyl)-1-propan-2-ylpyrazol-3-yl]sulfonyl-3-[4-fluoro-2,6-di(propan-2-yl)phenyl]urea;hydride?

The InChIKey is DMRCCNHNBNVMAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32FN5O4S.Na.H/c1-13(2)17-10-16(24)11-18(14(3)4)21(17)25-23(31)27-34(32,33)20-12-19(29(26-20)15(5)6)22(30)28-8-7-9-28;;/h10-15H,7-9H2,1-6H3,(H2,25,27,31);;/q;+1;-1.

What are the key properties of sodium;1-[5-(azetidine-1-carbonyl)-1-propan-2-ylpyrazol-3-yl]sulfonyl-3-[4-fluoro-2,6-di(propan-2-yl)phenyl]urea;hydride?

sodium;1-[5-(azetidine-1-carbonyl)-1-propan-2-ylpyrazol-3-yl]sulfonyl-3-[4-fluoro-2,6-di(propan-2-yl)phenyl]urea;hydride has a molecular weight of 517.60 g/mol, XLogP of 1.32, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;1-[5-(azetidine-1-carbonyl)-1-propan-2-ylpyrazol-3-yl]sulfonyl-3-[4-fluoro-2,6-di(propan-2-yl)phenyl]urea;hydride is sourced from PubChem (CID 175013477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).