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

IUPACsodium;1-[5-(azetidine-1-carbonyl)-1-propan-2-ylpyrazol-3-yl]sulfonyl-3-[4-fluoro-2,6-di(propan-2-yl)phenyl]urea;hydride
SMILESCC(C)c1cc(F)cc(C(C)C)c1NC(=O)NS(=O)(=O)c1cc(C(=O)N2CCC2)n(C(C)C)n1.[H-].[Na+]
InChIInChI=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
InChIKeyDMRCCNHNBNVMAH-UHFFFAOYSA-N
MW517.60 g/mol
LogP1.32
Rot. Bonds7

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 Namesodium;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 CID175013477
Molecular FormulaC23H33FN5NaO4S
Molecular Weight517.60 g/mol
Exact Mass517.21
IUPAC Namesodium;1-[5-(azetidine-1-carbonyl)-1-propan-2-ylpyrazol-3-yl]sulfonyl-3-[4-fluoro-2,6-di(propan-2-yl)phenyl]urea;hydride
SMILESCC(C)c1cc(F)cc(C(C)C)c1NC(=O)NS(=O)(=O)c1cc(C(=O)N2CCC2)n(C(C)C)n1.[H-].[Na+]
InChIInChI=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
InChIKeyDMRCCNHNBNVMAH-UHFFFAOYSA-N
XLogP1.32
TPSA113.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.60
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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).