N-hydroxy-4-[5-[2-[4-[(1S,2S)-2-(hydroxymethyl)cyclopropyl]phenyl]ethynyl]indazol-1-yl]-2-methyl-2-methylsulfonylbutanamide

C25H27N3O5S — CID 126505530

IUPACN-hydroxy-4-[5-[2-[4-[(1S,2S)-2-(hydroxymethyl)cyclopropyl]phenyl]ethynyl]indazol-1-yl]-2-methyl-2-methylsulfonylbutanamide
SMILESCC(CCn1ncc2cc(C#Cc3ccc([C@H]4C[C@@H]4CO)cc3)ccc21)(C(=O)NO)S(C)(=O)=O
InChIInChI=1S/C25H27N3O5S/c1-25(24(30)27-31,34(2,32)33)11-12-28-23-10-7-18(13-20(23)15-26-28)4-3-17-5-8-19(9-6-17)22-14-21(22)16-29/h5-10,13,15,21-22,29,31H,11-12,14,16H2,1-2H3,(H,27,30)/t21-,22-,25?/m1/s1
InChIKeyAYGVIRDPLQMGAZ-QQMHWKEJSA-N
MW481.57 g/mol
LogP2.23
Rot. Bonds7

About N-hydroxy-4-[5-[2-[4-[(1S,2S)-2-(hydroxymethyl)cyclopropyl]phenyl]ethynyl]indazol-1-yl]-2-methyl-2-methylsulfonylbutanamide

N-hydroxy-4-[5-[2-[4-[(1S,2S)-2-(hydroxymethyl)cyclopropyl]phenyl]ethynyl]indazol-1-yl]-2-methyl-2-methylsulfonylbutanamide (PubChem CID 126505530) has the molecular formula C25H27N3O5S and a molecular weight of 481.57 g/mol. Its IUPAC name is N-hydroxy-4-[5-[2-[4-[(1S,2S)-2-(hydroxymethyl)cyclopropyl]phenyl]ethynyl]indazol-1-yl]-2-methyl-2-methylsulfonylbutanamide.

Molecular Properties

Compound NameN-hydroxy-4-[5-[2-[4-[(1S,2S)-2-(hydroxymethyl)cyclopropyl]phenyl]ethynyl]indazol-1-yl]-2-methyl-2-methylsulfonylbutanamide
PubChem CID126505530
Molecular FormulaC25H27N3O5S
Molecular Weight481.57 g/mol
Exact Mass481.17
IUPAC NameN-hydroxy-4-[5-[2-[4-[(1S,2S)-2-(hydroxymethyl)cyclopropyl]phenyl]ethynyl]indazol-1-yl]-2-methyl-2-methylsulfonylbutanamide
SMILESCC(CCn1ncc2cc(C#Cc3ccc([C@H]4C[C@@H]4CO)cc3)ccc21)(C(=O)NO)S(C)(=O)=O
InChIInChI=1S/C25H27N3O5S/c1-25(24(30)27-31,34(2,32)33)11-12-28-23-10-7-18(13-20(23)15-26-28)4-3-17-5-8-19(9-6-17)22-14-21(22)16-29/h5-10,13,15,21-22,29,31H,11-12,14,16H2,1-2H3,(H,27,30)/t21-,22-,25?/m1/s1
InChIKeyAYGVIRDPLQMGAZ-QQMHWKEJSA-N
XLogP2.23
TPSA121.52 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.57
LogP ≤ 52.23
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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Related Compounds

(2S)-4-[5-[2-(4-aminophenyl)ethynyl]indazol-1-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide
CID 118174829
(2R)-N-hydroxy-4-[6-[2-[4-[(1R,2R)-2-(hydroxymethyl)cyclopropyl]phenyl]ethynyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-2-methyl-2-methylsulfonylbutanamide
CID 91884582
(2R)-N-hydroxy-4-[5-[2-[4-(hydroxymethyl)phenyl]ethynyl]indazol-1-yl]-2-methyl-2-methylsulfonylbutanamide;(2R)-N-hydroxy-4-[5-[4-(3-hydroxyoxetan-3-yl)buta-1,3-diynyl]indazol-1-yl]-2-methyl-2-methylsulfonylbutanamide
CID 118174875
4-[5-[2-[4-[(1S,2S)-2-(hydroxymethyl)cyclopropyl]phenyl]ethynyl]indol-1-yl]-2-methyl-2-methylsulfonylbutanamide
CID 118174825
(2R)-N-hydroxy-4-[5-[2-[4-(hydroxymethyl)phenyl]ethynyl]indol-1-yl]-2-methyl-2-methylsulfonylbutanamide
CID 118174909
(2R)-N-hydroxy-4-[5-(5-hydroxy-5-methylhexa-1,3-diynyl)indazol-1-yl]-2-methyl-2-methylsulfonylbutanamide;(2R)-N-hydroxy-2-methyl-2-methylsulfonyl-4-[5-[4-(triazol-2-yl)phenyl]indazol-1-yl]butanamide
CID 118174878
N-hydroxy-2-methyl-2-methylsulfonyl-4-[5-(2-phenylethyl)indazol-1-yl]butanamide
CID 118174823
N-hydroxy-4-[5-[2-[4-[(1S)-1-hydroxyethyl]phenyl]ethynyl]indol-1-yl]-2-methyl-2-methylsulfonylbutanamide
CID 126505131
(2R)-4-[5-(2-fluoro-4-methoxyphenyl)indazol-1-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide
CID 118174860
(2R)-N-hydroxy-4-[5-[4-(3-hydroxyoxetan-3-yl)buta-1,3-diynyl]indol-1-yl]-2-methyl-2-methylsulfonylbutanamide
CID 118174831
N-hydroxy-4-[4-[4-[(1R,2S)-2-(hydroxymethyl)cyclopropyl]buta-1,3-diynyl]-2-oxo-1-pyridinyl]-2-methyl-2-methylsulfonylbutanamide
CID 118659516
(2R)-N-hydroxy-4-[5-[4-(3-hydroxythietan-3-yl)buta-1,3-diynyl]indol-1-yl]-2-methyl-2-methylsulfonylbutanamide
CID 126506228

Frequently Asked Questions

What is the IUPAC name of N-hydroxy-4-[5-[2-[4-[(1S,2S)-2-(hydroxymethyl)cyclopropyl]phenyl]ethynyl]indazol-1-yl]-2-methyl-2-methylsulfonylbutanamide?
The IUPAC name of N-hydroxy-4-[5-[2-[4-[(1S,2S)-2-(hydroxymethyl)cyclopropyl]phenyl]ethynyl]indazol-1-yl]-2-methyl-2-methylsulfonylbutanamide (CID 126505530) is N-hydroxy-4-[5-[2-[4-[(1S,2S)-2-(hydroxymethyl)cyclopropyl]phenyl]ethynyl]indazol-1-yl]-2-methyl-2-methylsulfonylbutanamide.
What is the SMILES notation for N-hydroxy-4-[5-[2-[4-[(1S,2S)-2-(hydroxymethyl)cyclopropyl]phenyl]ethynyl]indazol-1-yl]-2-methyl-2-methylsulfonylbutanamide?
The canonical SMILES for N-hydroxy-4-[5-[2-[4-[(1S,2S)-2-(hydroxymethyl)cyclopropyl]phenyl]ethynyl]indazol-1-yl]-2-methyl-2-methylsulfonylbutanamide is CC(CCn1ncc2cc(C#Cc3ccc([C@H]4C[C@@H]4CO)cc3)ccc21)(C(=O)NO)S(C)(=O)=O.
What is the InChIKey of N-hydroxy-4-[5-[2-[4-[(1S,2S)-2-(hydroxymethyl)cyclopropyl]phenyl]ethynyl]indazol-1-yl]-2-methyl-2-methylsulfonylbutanamide?
The InChIKey is AYGVIRDPLQMGAZ-QQMHWKEJSA-N. The full InChI is InChI=1S/C25H27N3O5S/c1-25(24(30)27-31,34(2,32)33)11-12-28-23-10-7-18(13-20(23)15-26-28)4-3-17-5-8-19(9-6-17)22-14-21(22)16-29/h5-10,13,15,21-22,29,31H,11-12,14,16H2,1-2H3,(H,27,30)/t21-,22-,25?/m1/s1.
What are the key properties of N-hydroxy-4-[5-[2-[4-[(1S,2S)-2-(hydroxymethyl)cyclopropyl]phenyl]ethynyl]indazol-1-yl]-2-methyl-2-methylsulfonylbutanamide?
N-hydroxy-4-[5-[2-[4-[(1S,2S)-2-(hydroxymethyl)cyclopropyl]phenyl]ethynyl]indazol-1-yl]-2-methyl-2-methylsulfonylbutanamide has a molecular weight of 481.57 g/mol, XLogP of 2.23, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-hydroxy-4-[5-[2-[4-[(1S,2S)-2-(hydroxymethyl)cyclopropyl]phenyl]ethynyl]indazol-1-yl]-2-methyl-2-methylsulfonylbutanamide is sourced from PubChem (CID 126505530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).