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

C22H22FN3O5S — CID 122439809

IUPAC4-[4-fluoro-5-[2-[4-(hydroxymethyl)phenyl]ethynyl]indazol-2-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide
SMILESCC(CCn1cc2c(F)c(C#Cc3ccc(CO)cc3)ccc2n1)(C(=O)NO)S(C)(=O)=O
InChIInChI=1S/C22H22FN3O5S/c1-22(21(28)25-29,32(2,30)31)11-12-26-13-18-19(24-26)10-9-17(20(18)23)8-7-15-3-5-16(14-27)6-4-15/h3-6,9-10,13,27,29H,11-12,14H2,1-2H3,(H,25,28)
InChIKeyNIQVVPSDPZDJBZ-UHFFFAOYSA-N
MW459.50 g/mol
LogP1.77
Rot. Bonds6

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

4-[4-fluoro-5-[2-[4-(hydroxymethyl)phenyl]ethynyl]indazol-2-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide (PubChem CID 122439809) has the molecular formula C22H22FN3O5S and a molecular weight of 459.50 g/mol. Its IUPAC name is 4-[4-fluoro-5-[2-[4-(hydroxymethyl)phenyl]ethynyl]indazol-2-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide.

Molecular Properties

Compound Name4-[4-fluoro-5-[2-[4-(hydroxymethyl)phenyl]ethynyl]indazol-2-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide
PubChem CID122439809
Molecular FormulaC22H22FN3O5S
Molecular Weight459.50 g/mol
Exact Mass459.13
IUPAC Name4-[4-fluoro-5-[2-[4-(hydroxymethyl)phenyl]ethynyl]indazol-2-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide
SMILESCC(CCn1cc2c(F)c(C#Cc3ccc(CO)cc3)ccc2n1)(C(=O)NO)S(C)(=O)=O
InChIInChI=1S/C22H22FN3O5S/c1-22(21(28)25-29,32(2,30)31)11-12-26-13-18-19(24-26)10-9-17(20(18)23)8-7-15-3-5-16(14-27)6-4-15/h3-6,9-10,13,27,29H,11-12,14H2,1-2H3,(H,25,28)
InChIKeyNIQVVPSDPZDJBZ-UHFFFAOYSA-N
XLogP1.77
TPSA121.52 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.50
LogP ≤ 51.77
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 4-[4-fluoro-5-[2-[4-(hydroxymethyl)phenyl]ethynyl]indazol-2-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide?
The IUPAC name of 4-[4-fluoro-5-[2-[4-(hydroxymethyl)phenyl]ethynyl]indazol-2-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide (CID 122439809) is 4-[4-fluoro-5-[2-[4-(hydroxymethyl)phenyl]ethynyl]indazol-2-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide.
What is the SMILES notation for 4-[4-fluoro-5-[2-[4-(hydroxymethyl)phenyl]ethynyl]indazol-2-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide?
The canonical SMILES for 4-[4-fluoro-5-[2-[4-(hydroxymethyl)phenyl]ethynyl]indazol-2-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide is CC(CCn1cc2c(F)c(C#Cc3ccc(CO)cc3)ccc2n1)(C(=O)NO)S(C)(=O)=O.
What is the InChIKey of 4-[4-fluoro-5-[2-[4-(hydroxymethyl)phenyl]ethynyl]indazol-2-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide?
The InChIKey is NIQVVPSDPZDJBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN3O5S/c1-22(21(28)25-29,32(2,30)31)11-12-26-13-18-19(24-26)10-9-17(20(18)23)8-7-15-3-5-16(14-27)6-4-15/h3-6,9-10,13,27,29H,11-12,14H2,1-2H3,(H,25,28).
What are the key properties of 4-[4-fluoro-5-[2-[4-(hydroxymethyl)phenyl]ethynyl]indazol-2-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide?
4-[4-fluoro-5-[2-[4-(hydroxymethyl)phenyl]ethynyl]indazol-2-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide has a molecular weight of 459.50 g/mol, XLogP of 1.77, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-fluoro-5-[2-[4-(hydroxymethyl)phenyl]ethynyl]indazol-2-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide is sourced from PubChem (CID 122439809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).