(2R)-4-[4-(2,3-difluoro-4-methoxyphenyl)-2-oxo-1-pyridinyl]-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)butanamide

C23H28F2N2O7S — CID 86671946

IUPAC(2R)-4-[4-(2,3-difluoro-4-methoxyphenyl)-2-oxo-1-pyridinyl]-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)butanamide
SMILESCOc1ccc(-c2ccn(CC[C@](C)(C(=O)NOC3CCCCO3)S(C)(=O)=O)c(=O)c2)c(F)c1F
InChIInChI=1S/C23H28F2N2O7S/c1-23(35(3,30)31,22(29)26-34-19-6-4-5-13-33-19)10-12-27-11-9-15(14-18(27)28)16-7-8-17(32-2)21(25)20(16)24/h7-9,11,14,19H,4-6,10,12-13H2,1-3H3,(H,26,29)/t19?,23-/m1/s1
InChIKeyZBIOMUWEVNMNHH-LEQGEALCSA-N
MW514.55 g/mol
LogP2.57
Rot. Bonds9

About (2R)-4-[4-(2,3-difluoro-4-methoxyphenyl)-2-oxo-1-pyridinyl]-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)butanamide

(2R)-4-[4-(2,3-difluoro-4-methoxyphenyl)-2-oxo-1-pyridinyl]-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)butanamide (PubChem CID 86671946) has the molecular formula C23H28F2N2O7S and a molecular weight of 514.55 g/mol. Its IUPAC name is (2R)-4-[4-(2,3-difluoro-4-methoxyphenyl)-2-oxo-1-pyridinyl]-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)butanamide.

Molecular Properties

Compound Name(2R)-4-[4-(2,3-difluoro-4-methoxyphenyl)-2-oxo-1-pyridinyl]-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)butanamide
PubChem CID86671946
Molecular FormulaC23H28F2N2O7S
Molecular Weight514.55 g/mol
Exact Mass514.16
IUPAC Name(2R)-4-[4-(2,3-difluoro-4-methoxyphenyl)-2-oxo-1-pyridinyl]-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)butanamide
SMILESCOc1ccc(-c2ccn(CC[C@](C)(C(=O)NOC3CCCCO3)S(C)(=O)=O)c(=O)c2)c(F)c1F
InChIInChI=1S/C23H28F2N2O7S/c1-23(35(3,30)31,22(29)26-34-19-6-4-5-13-33-19)10-12-27-11-9-15(14-18(27)28)16-7-8-17(32-2)21(25)20(16)24/h7-9,11,14,19H,4-6,10,12-13H2,1-3H3,(H,26,29)/t19?,23-/m1/s1
InChIKeyZBIOMUWEVNMNHH-LEQGEALCSA-N
XLogP2.57
TPSA112.93 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.55
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(2R)-4-[4-[2-fluoro-3-methyl-4-(oxan-2-yloxy)phenyl]-2-oxo-1-pyridinyl]-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)butanamide
CID 86671926
(2R)-4-[4-[2-fluoro-4-[[4-(oxan-2-yloxy)cyclohexyl]methoxy]phenyl]-2-oxo-1-pyridinyl]-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)butanamide
CID 86671923
(2R)-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)-4-[2-oxo-4-(2-phenylethyl)-1-pyridinyl]butanamide
CID 86671911
N-benzyl-4-[1-[3-methyl-3-methylsulfonyl-4-(oxan-2-yloxyamino)-4-oxobutyl]-2-oxo-4-pyridinyl]benzamide
CID 175833618
4-[4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-2-oxo-1-pyridinyl]-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)butanamide
CID 123202291
4-[6-[2-fluoro-4-[[2-hydroxyethyl(methyl)amino]methyl]phenyl]-1-oxoisoquinolin-2-yl]-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)butanamide
CID 137359843
(2R)-4-[7-fluoro-6-[4-(2-hydroxyethyl)phenyl]-3-oxo-1H-isoindol-2-yl]-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)butanamide
CID 129217546
(2R)-4-(3,5-difluoro-2-oxo-4-phenyl-1-pyridinyl)-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)butanamide
CID 88880218
(2R)-4-[6-(1,3-dihydro-2-benzofuran-5-yl)-1-oxoisoquinolin-2-yl]-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)butanamide
CID 129217681
2-methyl-2-methylsulfonyl-4-[4-[4-[1-[(4-nitrophenyl)methyl]triazol-4-yl]phenyl]-2-oxo-1-pyridinyl]-N-(oxan-2-yloxy)butanamide
CID 175833599
(2R)-4-[6-fluoro-7-[2-fluoro-4-(2-hydroxyethyl)phenyl]-4-oxoquinazolin-3-yl]-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)butanamide
CID 129217742
1-[(3R)-5-hydroxy-3-methyl-3-methylsulfonyl-4-oxopentyl]-4-(2,3,4-trifluorophenyl)pyridin-2-one
CID 158313348

Frequently Asked Questions

What is the IUPAC name of (2R)-4-[4-(2,3-difluoro-4-methoxyphenyl)-2-oxo-1-pyridinyl]-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)butanamide?
The IUPAC name of (2R)-4-[4-(2,3-difluoro-4-methoxyphenyl)-2-oxo-1-pyridinyl]-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)butanamide (CID 86671946) is (2R)-4-[4-(2,3-difluoro-4-methoxyphenyl)-2-oxo-1-pyridinyl]-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)butanamide.
What is the SMILES notation for (2R)-4-[4-(2,3-difluoro-4-methoxyphenyl)-2-oxo-1-pyridinyl]-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)butanamide?
The canonical SMILES for (2R)-4-[4-(2,3-difluoro-4-methoxyphenyl)-2-oxo-1-pyridinyl]-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)butanamide is COc1ccc(-c2ccn(CC[C@](C)(C(=O)NOC3CCCCO3)S(C)(=O)=O)c(=O)c2)c(F)c1F.
What is the InChIKey of (2R)-4-[4-(2,3-difluoro-4-methoxyphenyl)-2-oxo-1-pyridinyl]-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)butanamide?
The InChIKey is ZBIOMUWEVNMNHH-LEQGEALCSA-N. The full InChI is InChI=1S/C23H28F2N2O7S/c1-23(35(3,30)31,22(29)26-34-19-6-4-5-13-33-19)10-12-27-11-9-15(14-18(27)28)16-7-8-17(32-2)21(25)20(16)24/h7-9,11,14,19H,4-6,10,12-13H2,1-3H3,(H,26,29)/t19?,23-/m1/s1.
What are the key properties of (2R)-4-[4-(2,3-difluoro-4-methoxyphenyl)-2-oxo-1-pyridinyl]-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)butanamide?
(2R)-4-[4-(2,3-difluoro-4-methoxyphenyl)-2-oxo-1-pyridinyl]-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)butanamide has a molecular weight of 514.55 g/mol, XLogP of 2.57, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-[4-(2,3-difluoro-4-methoxyphenyl)-2-oxo-1-pyridinyl]-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)butanamide is sourced from PubChem (CID 86671946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).