(2R)-2-[2-[4-[4-[(2-fluoro-3-pyridinyl)oxy]butyl]triazol-1-yl]ethyl-(4-methoxyphenyl)sulfonylamino]-N-hydroxy-3-methylbutanamide

C25H33FN6O6S — CID 73292870

IUPAC(2R)-2-[2-[4-[4-[(2-fluoro-3-pyridinyl)oxy]butyl]triazol-1-yl]ethyl-(4-methoxyphenyl)sulfonylamino]-N-hydroxy-3-methylbutanamide
SMILESCOc1ccc(S(=O)(=O)N(CCn2cc(CCCCOc3cccnc3F)nn2)[C@@H](C(=O)NO)C(C)C)cc1
InChIInChI=1S/C25H33FN6O6S/c1-18(2)23(25(33)29-34)32(39(35,36)21-11-9-20(37-3)10-12-21)15-14-31-17-19(28-30-31)7-4-5-16-38-22-8-6-13-27-24(22)26/h6,8-13,17-18,23,34H,4-5,7,14-16H2,1-3H3,(H,29,33)/t23-/m1/s1
InChIKeyZXGBSFAKYZEOPJ-HSZRJFAPSA-N
MW564.64 g/mol
LogP2.44
Rot. Bonds15

About (2R)-2-[2-[4-[4-[(2-fluoro-3-pyridinyl)oxy]butyl]triazol-1-yl]ethyl-(4-methoxyphenyl)sulfonylamino]-N-hydroxy-3-methylbutanamide

(2R)-2-[2-[4-[4-[(2-fluoro-3-pyridinyl)oxy]butyl]triazol-1-yl]ethyl-(4-methoxyphenyl)sulfonylamino]-N-hydroxy-3-methylbutanamide (PubChem CID 73292870) has the molecular formula C25H33FN6O6S and a molecular weight of 564.64 g/mol. Its IUPAC name is (2R)-2-[2-[4-[4-[(2-fluoro-3-pyridinyl)oxy]butyl]triazol-1-yl]ethyl-(4-methoxyphenyl)sulfonylamino]-N-hydroxy-3-methylbutanamide.

Molecular Properties

Compound Name(2R)-2-[2-[4-[4-[(2-fluoro-3-pyridinyl)oxy]butyl]triazol-1-yl]ethyl-(4-methoxyphenyl)sulfonylamino]-N-hydroxy-3-methylbutanamide
PubChem CID73292870
Molecular FormulaC25H33FN6O6S
Molecular Weight564.64 g/mol
Exact Mass564.22
IUPAC Name(2R)-2-[2-[4-[4-[(2-fluoro-3-pyridinyl)oxy]butyl]triazol-1-yl]ethyl-(4-methoxyphenyl)sulfonylamino]-N-hydroxy-3-methylbutanamide
SMILESCOc1ccc(S(=O)(=O)N(CCn2cc(CCCCOc3cccnc3F)nn2)[C@@H](C(=O)NO)C(C)C)cc1
InChIInChI=1S/C25H33FN6O6S/c1-18(2)23(25(33)29-34)32(39(35,36)21-11-9-20(37-3)10-12-21)15-14-31-17-19(28-30-31)7-4-5-16-38-22-8-6-13-27-24(22)26/h6,8-13,17-18,23,34H,4-5,7,14-16H2,1-3H3,(H,29,33)/t23-/m1/s1
InChIKeyZXGBSFAKYZEOPJ-HSZRJFAPSA-N
XLogP2.44
TPSA148.77 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.64
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 (2R)-2-[2-[4-[4-[(2-fluoro-3-pyridinyl)oxy]butyl]triazol-1-yl]ethyl-(4-methoxyphenyl)sulfonylamino]-N-hydroxy-3-methylbutanamide?
The IUPAC name of (2R)-2-[2-[4-[4-[(2-fluoro-3-pyridinyl)oxy]butyl]triazol-1-yl]ethyl-(4-methoxyphenyl)sulfonylamino]-N-hydroxy-3-methylbutanamide (CID 73292870) is (2R)-2-[2-[4-[4-[(2-fluoro-3-pyridinyl)oxy]butyl]triazol-1-yl]ethyl-(4-methoxyphenyl)sulfonylamino]-N-hydroxy-3-methylbutanamide.
What is the SMILES notation for (2R)-2-[2-[4-[4-[(2-fluoro-3-pyridinyl)oxy]butyl]triazol-1-yl]ethyl-(4-methoxyphenyl)sulfonylamino]-N-hydroxy-3-methylbutanamide?
The canonical SMILES for (2R)-2-[2-[4-[4-[(2-fluoro-3-pyridinyl)oxy]butyl]triazol-1-yl]ethyl-(4-methoxyphenyl)sulfonylamino]-N-hydroxy-3-methylbutanamide is COc1ccc(S(=O)(=O)N(CCn2cc(CCCCOc3cccnc3F)nn2)[C@@H](C(=O)NO)C(C)C)cc1.
What is the InChIKey of (2R)-2-[2-[4-[4-[(2-fluoro-3-pyridinyl)oxy]butyl]triazol-1-yl]ethyl-(4-methoxyphenyl)sulfonylamino]-N-hydroxy-3-methylbutanamide?
The InChIKey is ZXGBSFAKYZEOPJ-HSZRJFAPSA-N. The full InChI is InChI=1S/C25H33FN6O6S/c1-18(2)23(25(33)29-34)32(39(35,36)21-11-9-20(37-3)10-12-21)15-14-31-17-19(28-30-31)7-4-5-16-38-22-8-6-13-27-24(22)26/h6,8-13,17-18,23,34H,4-5,7,14-16H2,1-3H3,(H,29,33)/t23-/m1/s1.
What are the key properties of (2R)-2-[2-[4-[4-[(2-fluoro-3-pyridinyl)oxy]butyl]triazol-1-yl]ethyl-(4-methoxyphenyl)sulfonylamino]-N-hydroxy-3-methylbutanamide?
(2R)-2-[2-[4-[4-[(2-fluoro-3-pyridinyl)oxy]butyl]triazol-1-yl]ethyl-(4-methoxyphenyl)sulfonylamino]-N-hydroxy-3-methylbutanamide has a molecular weight of 564.64 g/mol, XLogP of 2.44, 15 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[2-[4-[4-[(2-fluoro-3-pyridinyl)oxy]butyl]triazol-1-yl]ethyl-(4-methoxyphenyl)sulfonylamino]-N-hydroxy-3-methylbutanamide is sourced from PubChem (CID 73292870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).