(6R)-2-tert-butyl-N-hydroxy-3-oxo-5-(4-phenylmethoxyphenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-6-carboxamide

C24H28N4O6S — CID 139996622

IUPAC(6R)-2-tert-butyl-N-hydroxy-3-oxo-5-(4-phenylmethoxyphenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-6-carboxamide
SMILESCC(C)(C)n1[nH]c2c(c1=O)CN(S(=O)(=O)c1ccc(OCc3ccccc3)cc1)[C@@H](C(=O)NO)C2
InChIInChI=1S/C24H28N4O6S/c1-24(2,3)28-23(30)19-14-27(21(22(29)26-31)13-20(19)25-28)35(32,33)18-11-9-17(10-12-18)34-15-16-7-5-4-6-8-16/h4-12,21,25,31H,13-15H2,1-3H3,(H,26,29)/t21-/m1/s1
InChIKeyVRBHYLSQRPITJS-OAQYLSRUSA-N
MW500.58 g/mol
LogP2.13
Rot. Bonds6

About (6R)-2-tert-butyl-N-hydroxy-3-oxo-5-(4-phenylmethoxyphenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-6-carboxamide

(6R)-2-tert-butyl-N-hydroxy-3-oxo-5-(4-phenylmethoxyphenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-6-carboxamide (PubChem CID 139996622) has the molecular formula C24H28N4O6S and a molecular weight of 500.58 g/mol. Its IUPAC name is (6R)-2-tert-butyl-N-hydroxy-3-oxo-5-(4-phenylmethoxyphenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-6-carboxamide.

Molecular Properties

Compound Name(6R)-2-tert-butyl-N-hydroxy-3-oxo-5-(4-phenylmethoxyphenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-6-carboxamide
PubChem CID139996622
Molecular FormulaC24H28N4O6S
Molecular Weight500.58 g/mol
Exact Mass500.17
IUPAC Name(6R)-2-tert-butyl-N-hydroxy-3-oxo-5-(4-phenylmethoxyphenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-6-carboxamide
SMILESCC(C)(C)n1[nH]c2c(c1=O)CN(S(=O)(=O)c1ccc(OCc3ccccc3)cc1)[C@@H](C(=O)NO)C2
InChIInChI=1S/C24H28N4O6S/c1-24(2,3)28-23(30)19-14-27(21(22(29)26-31)13-20(19)25-28)35(32,33)18-11-9-17(10-12-18)34-15-16-7-5-4-6-8-16/h4-12,21,25,31H,13-15H2,1-3H3,(H,26,29)/t21-/m1/s1
InChIKeyVRBHYLSQRPITJS-OAQYLSRUSA-N
XLogP2.13
TPSA133.73 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.58
LogP ≤ 52.13
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'}

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Frequently Asked Questions

What is the IUPAC name of (6R)-2-tert-butyl-N-hydroxy-3-oxo-5-(4-phenylmethoxyphenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-6-carboxamide?
The IUPAC name of (6R)-2-tert-butyl-N-hydroxy-3-oxo-5-(4-phenylmethoxyphenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-6-carboxamide (CID 139996622) is (6R)-2-tert-butyl-N-hydroxy-3-oxo-5-(4-phenylmethoxyphenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-6-carboxamide.
What is the SMILES notation for (6R)-2-tert-butyl-N-hydroxy-3-oxo-5-(4-phenylmethoxyphenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-6-carboxamide?
The canonical SMILES for (6R)-2-tert-butyl-N-hydroxy-3-oxo-5-(4-phenylmethoxyphenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-6-carboxamide is CC(C)(C)n1[nH]c2c(c1=O)CN(S(=O)(=O)c1ccc(OCc3ccccc3)cc1)[C@@H](C(=O)NO)C2.
What is the InChIKey of (6R)-2-tert-butyl-N-hydroxy-3-oxo-5-(4-phenylmethoxyphenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-6-carboxamide?
The InChIKey is VRBHYLSQRPITJS-OAQYLSRUSA-N. The full InChI is InChI=1S/C24H28N4O6S/c1-24(2,3)28-23(30)19-14-27(21(22(29)26-31)13-20(19)25-28)35(32,33)18-11-9-17(10-12-18)34-15-16-7-5-4-6-8-16/h4-12,21,25,31H,13-15H2,1-3H3,(H,26,29)/t21-/m1/s1.
What are the key properties of (6R)-2-tert-butyl-N-hydroxy-3-oxo-5-(4-phenylmethoxyphenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-6-carboxamide?
(6R)-2-tert-butyl-N-hydroxy-3-oxo-5-(4-phenylmethoxyphenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-6-carboxamide has a molecular weight of 500.58 g/mol, XLogP of 2.13, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-2-tert-butyl-N-hydroxy-3-oxo-5-(4-phenylmethoxyphenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-6-carboxamide is sourced from PubChem (CID 139996622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).