(2R)-4-[5-fluoro-4-[4-(1,3-oxazol-2-yl)phenyl]-2-oxo-1-pyridinyl]-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)butanamide

C25H28FN3O7S — CID 88880304

IUPAC(2R)-4-[5-fluoro-4-[4-(1,3-oxazol-2-yl)phenyl]-2-oxo-1-pyridinyl]-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)butanamide
SMILESC[C@@](CCn1cc(F)c(-c2ccc(-c3ncco3)cc2)cc1=O)(C(=O)NOC1CCCCO1)S(C)(=O)=O
InChIInChI=1S/C25H28FN3O7S/c1-25(37(2,32)33,24(31)28-36-22-5-3-4-13-34-22)10-12-29-16-20(26)19(15-21(29)30)17-6-8-18(9-7-17)23-27-11-14-35-23/h6-9,11,14-16,22H,3-5,10,12-13H2,1-2H3,(H,28,31)/t22?,25-/m1/s1
InChIKeyGMLLYQZFAJFQJE-NRWPOFLRSA-N
MW533.58 g/mol
LogP3.08
Rot. Bonds9

About (2R)-4-[5-fluoro-4-[4-(1,3-oxazol-2-yl)phenyl]-2-oxo-1-pyridinyl]-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)butanamide

(2R)-4-[5-fluoro-4-[4-(1,3-oxazol-2-yl)phenyl]-2-oxo-1-pyridinyl]-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)butanamide (PubChem CID 88880304) has the molecular formula C25H28FN3O7S and a molecular weight of 533.58 g/mol. Its IUPAC name is (2R)-4-[5-fluoro-4-[4-(1,3-oxazol-2-yl)phenyl]-2-oxo-1-pyridinyl]-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)butanamide.

Molecular Properties

Compound Name(2R)-4-[5-fluoro-4-[4-(1,3-oxazol-2-yl)phenyl]-2-oxo-1-pyridinyl]-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)butanamide
PubChem CID88880304
Molecular FormulaC25H28FN3O7S
Molecular Weight533.58 g/mol
Exact Mass533.16
IUPAC Name(2R)-4-[5-fluoro-4-[4-(1,3-oxazol-2-yl)phenyl]-2-oxo-1-pyridinyl]-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)butanamide
SMILESC[C@@](CCn1cc(F)c(-c2ccc(-c3ncco3)cc2)cc1=O)(C(=O)NOC1CCCCO1)S(C)(=O)=O
InChIInChI=1S/C25H28FN3O7S/c1-25(37(2,32)33,24(31)28-36-22-5-3-4-13-34-22)10-12-29-16-20(26)19(15-21(29)30)17-6-8-18(9-7-17)23-27-11-14-35-23/h6-9,11,14-16,22H,3-5,10,12-13H2,1-2H3,(H,28,31)/t22?,25-/m1/s1
InChIKeyGMLLYQZFAJFQJE-NRWPOFLRSA-N
XLogP3.08
TPSA129.73 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.58
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (2R)-4-[5-fluoro-4-[4-(1,3-oxazol-2-yl)phenyl]-2-oxo-1-pyridinyl]-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)butanamide with MolForge

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Launch Full Analysis

Related Compounds

1-[2-(2,4-Difluorophenyl)ethyl]-4-fluoro-4-[4-(1,3-oxazol-2-yl)phenylsulfonyl]piperidine
CID 44216202
US10519118, Example 172
CID 122488640
US10519118, Example 21
CID 122488642
2-[3-(4-Fluorophenyl)-4-(4-methylsulfonylphenyl)phenyl]-1,3-oxazole
CID 70112598
(2R)-4-[5-fluoro-4-[4-(1,3-oxazol-2-yl)phenyl]-2-oxo-1-pyridinyl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide
CID 88880289
4-[5-fluoro-4-[4-(1,3-oxazol-2-yl)phenyl]-2-oxo-1-pyridinyl]-N-hydroxy-2,2-dimethylbutanamide
CID 88887227
(2R)-4-[5-fluoro-4-[4-(1,3-oxazol-2-yl)phenyl]-2-oxo-1-pyridinyl]-N-hydroxy-2-methylsulfonylbutanamide
CID 88949164
4-chloro-N-(2-cyclohexylpropyl)-N-[[2,3-difluoro-4-(1,3-oxazol-2-yl)phenyl]methyl]cyclohepta-1,3,5-triene-1-sulfonamide
CID 91165010
2-[2-Fluoro-4-(3-methyl-1,3-oxazol-3-ium-2-yl)phenyl]ethyl-(6-methylhepta-2,4,6-trien-3-ylsulfonyl)-[(2-propylcyclohexyl)methylidene]azanium
CID 91572774
4-[5-fluoro-4-[4-(1,3-oxazol-2-yl)phenyl]-2-oxo-1-pyridinyl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide
CID 123245181
4-[5-fluoro-4-[4-(1,3-oxazol-2-yl)phenyl]-2-oxo-1-pyridinyl]-N-hydroxy-2-methylsulfonylbutanamide
CID 129018569
tert-butyl N-[(3S)-4-(1,1-dioxo-1,4-thiazinan-4-yl)-3-[[4-(1,3-oxazol-2-yl)benzoyl]amino]-4-oxobutyl]-N-[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]carbamate
CID 146917815

Frequently Asked Questions

What is the IUPAC name of (2R)-4-[5-fluoro-4-[4-(1,3-oxazol-2-yl)phenyl]-2-oxo-1-pyridinyl]-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)butanamide?
The IUPAC name of (2R)-4-[5-fluoro-4-[4-(1,3-oxazol-2-yl)phenyl]-2-oxo-1-pyridinyl]-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)butanamide (CID 88880304) is (2R)-4-[5-fluoro-4-[4-(1,3-oxazol-2-yl)phenyl]-2-oxo-1-pyridinyl]-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)butanamide.
What is the SMILES notation for (2R)-4-[5-fluoro-4-[4-(1,3-oxazol-2-yl)phenyl]-2-oxo-1-pyridinyl]-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)butanamide?
The canonical SMILES for (2R)-4-[5-fluoro-4-[4-(1,3-oxazol-2-yl)phenyl]-2-oxo-1-pyridinyl]-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)butanamide is C[C@@](CCn1cc(F)c(-c2ccc(-c3ncco3)cc2)cc1=O)(C(=O)NOC1CCCCO1)S(C)(=O)=O.
What is the InChIKey of (2R)-4-[5-fluoro-4-[4-(1,3-oxazol-2-yl)phenyl]-2-oxo-1-pyridinyl]-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)butanamide?
The InChIKey is GMLLYQZFAJFQJE-NRWPOFLRSA-N. The full InChI is InChI=1S/C25H28FN3O7S/c1-25(37(2,32)33,24(31)28-36-22-5-3-4-13-34-22)10-12-29-16-20(26)19(15-21(29)30)17-6-8-18(9-7-17)23-27-11-14-35-23/h6-9,11,14-16,22H,3-5,10,12-13H2,1-2H3,(H,28,31)/t22?,25-/m1/s1.
What are the key properties of (2R)-4-[5-fluoro-4-[4-(1,3-oxazol-2-yl)phenyl]-2-oxo-1-pyridinyl]-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)butanamide?
(2R)-4-[5-fluoro-4-[4-(1,3-oxazol-2-yl)phenyl]-2-oxo-1-pyridinyl]-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)butanamide has a molecular weight of 533.58 g/mol, XLogP of 3.08, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-[5-fluoro-4-[4-(1,3-oxazol-2-yl)phenyl]-2-oxo-1-pyridinyl]-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)butanamide is sourced from PubChem (CID 88880304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).