(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

C28H37FN2O8S — CID 86671926

IUPAC(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
SMILESCc1c(OC2CCCCO2)ccc(-c2ccn(CC[C@](C)(C(=O)NOC3CCCCO3)S(C)(=O)=O)c(=O)c2)c1F
InChIInChI=1S/C28H37FN2O8S/c1-19-22(38-24-8-4-6-16-36-24)11-10-21(26(19)29)20-12-14-31(23(32)18-20)15-13-28(2,40(3,34)35)27(33)30-39-25-9-5-7-17-37-25/h10-12,14,18,24-25H,4-9,13,15-17H2,1-3H3,(H,30,33)/t24?,25?,28-/m1/s1
InChIKeySOJCBZMLUIYUBB-YGBRCLJQSA-N
MW580.68 g/mol
LogP3.64
Rot. Bonds10

About (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

(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 (PubChem CID 86671926) has the molecular formula C28H37FN2O8S and a molecular weight of 580.68 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID86671926
Molecular FormulaC28H37FN2O8S
Molecular Weight580.68 g/mol
Exact Mass580.23
IUPAC Name(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
SMILESCc1c(OC2CCCCO2)ccc(-c2ccn(CC[C@](C)(C(=O)NOC3CCCCO3)S(C)(=O)=O)c(=O)c2)c1F
InChIInChI=1S/C28H37FN2O8S/c1-19-22(38-24-8-4-6-16-36-24)11-10-21(26(19)29)20-12-14-31(23(32)18-20)15-13-28(2,40(3,34)35)27(33)30-39-25-9-5-7-17-37-25/h10-12,14,18,24-25H,4-9,13,15-17H2,1-3H3,(H,30,33)/t24?,25?,28-/m1/s1
InChIKeySOJCBZMLUIYUBB-YGBRCLJQSA-N
XLogP3.64
TPSA122.16 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.68
LogP ≤ 53.64
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-[4-[2-fluoro-3-methyl-4-(oxan-2-yloxy)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

(2R)-4-[4-(2,3-difluoro-4-methoxyphenyl)-2-oxo-1-pyridinyl]-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)butanamide
CID 86671946
(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-(3,5-difluoro-2-oxo-4-phenyl-1-pyridinyl)-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)butanamide
CID 88880218
(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-[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
4-[4-(2-fluoro-4-methylphenyl)-2-oxo-1-pyridinyl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide
CID 123963957

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1c(OC2CCCCO2)ccc(-c2ccn(CC[C@](C)(C(=O)NOC3CCCCO3)S(C)(=O)=O)c(=O)c2)c1F.
What is the InChIKey of (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?
The InChIKey is SOJCBZMLUIYUBB-YGBRCLJQSA-N. The full InChI is InChI=1S/C28H37FN2O8S/c1-19-22(38-24-8-4-6-16-36-24)11-10-21(26(19)29)20-12-14-31(23(32)18-20)15-13-28(2,40(3,34)35)27(33)30-39-25-9-5-7-17-37-25/h10-12,14,18,24-25H,4-9,13,15-17H2,1-3H3,(H,30,33)/t24?,25?,28-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 580.68 g/mol, XLogP of 3.64, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 86671926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).