(2R)-4-[4-fluoro-5-[2-[4-(2-hydroxyethyl)phenyl]ethynyl]indazol-1-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide

C23H24FN3O5S — CID 91810347

IUPAC(2R)-4-[4-fluoro-5-[2-[4-(2-hydroxyethyl)phenyl]ethynyl]indazol-1-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide
SMILESC[C@@](CCn1ncc2c(F)c(C#Cc3ccc(CCO)cc3)ccc21)(C(=O)NO)S(C)(=O)=O
InChIInChI=1S/C23H24FN3O5S/c1-23(22(29)26-30,33(2,31)32)12-13-27-20-10-9-18(21(24)19(20)15-25-27)8-7-16-3-5-17(6-4-16)11-14-28/h3-6,9-10,15,28,30H,11-14H2,1-2H3,(H,26,29)/t23-/m1/s1
InChIKeyGPHOMEVIQVFWSD-HSZRJFAPSA-N
MW473.53 g/mol
LogP1.81
Rot. Bonds7

About (2R)-4-[4-fluoro-5-[2-[4-(2-hydroxyethyl)phenyl]ethynyl]indazol-1-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide

(2R)-4-[4-fluoro-5-[2-[4-(2-hydroxyethyl)phenyl]ethynyl]indazol-1-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide (PubChem CID 91810347) has the molecular formula C23H24FN3O5S and a molecular weight of 473.53 g/mol. Its IUPAC name is (2R)-4-[4-fluoro-5-[2-[4-(2-hydroxyethyl)phenyl]ethynyl]indazol-1-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide.

Molecular Properties

Compound Name(2R)-4-[4-fluoro-5-[2-[4-(2-hydroxyethyl)phenyl]ethynyl]indazol-1-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide
PubChem CID91810347
Molecular FormulaC23H24FN3O5S
Molecular Weight473.53 g/mol
Exact Mass473.14
IUPAC Name(2R)-4-[4-fluoro-5-[2-[4-(2-hydroxyethyl)phenyl]ethynyl]indazol-1-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide
SMILESC[C@@](CCn1ncc2c(F)c(C#Cc3ccc(CCO)cc3)ccc21)(C(=O)NO)S(C)(=O)=O
InChIInChI=1S/C23H24FN3O5S/c1-23(22(29)26-30,33(2,31)32)12-13-27-20-10-9-18(21(24)19(20)15-25-27)8-7-16-3-5-17(6-4-16)11-14-28/h3-6,9-10,15,28,30H,11-14H2,1-2H3,(H,26,29)/t23-/m1/s1
InChIKeyGPHOMEVIQVFWSD-HSZRJFAPSA-N
XLogP1.81
TPSA121.52 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.53
LogP ≤ 51.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-4-[4-fluoro-5-[2-[4-(2-hydroxyethyl)phenyl]ethynyl]indazol-1-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide?
The IUPAC name of (2R)-4-[4-fluoro-5-[2-[4-(2-hydroxyethyl)phenyl]ethynyl]indazol-1-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide (CID 91810347) is (2R)-4-[4-fluoro-5-[2-[4-(2-hydroxyethyl)phenyl]ethynyl]indazol-1-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide.
What is the SMILES notation for (2R)-4-[4-fluoro-5-[2-[4-(2-hydroxyethyl)phenyl]ethynyl]indazol-1-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide?
The canonical SMILES for (2R)-4-[4-fluoro-5-[2-[4-(2-hydroxyethyl)phenyl]ethynyl]indazol-1-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide is C[C@@](CCn1ncc2c(F)c(C#Cc3ccc(CCO)cc3)ccc21)(C(=O)NO)S(C)(=O)=O.
What is the InChIKey of (2R)-4-[4-fluoro-5-[2-[4-(2-hydroxyethyl)phenyl]ethynyl]indazol-1-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide?
The InChIKey is GPHOMEVIQVFWSD-HSZRJFAPSA-N. The full InChI is InChI=1S/C23H24FN3O5S/c1-23(22(29)26-30,33(2,31)32)12-13-27-20-10-9-18(21(24)19(20)15-25-27)8-7-16-3-5-17(6-4-16)11-14-28/h3-6,9-10,15,28,30H,11-14H2,1-2H3,(H,26,29)/t23-/m1/s1.
What are the key properties of (2R)-4-[4-fluoro-5-[2-[4-(2-hydroxyethyl)phenyl]ethynyl]indazol-1-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide?
(2R)-4-[4-fluoro-5-[2-[4-(2-hydroxyethyl)phenyl]ethynyl]indazol-1-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide has a molecular weight of 473.53 g/mol, XLogP of 1.81, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-[4-fluoro-5-[2-[4-(2-hydroxyethyl)phenyl]ethynyl]indazol-1-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide is sourced from PubChem (CID 91810347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).