(2R)-4-[4-(4-chloro-2-fluorophenyl)-5-fluoro-2-oxo-1-pyridinyl]-2-methyl-2-methylsulfonylbutanoic acid

C17H16ClF2NO5S — CID 70664567

IUPAC(2R)-4-[4-(4-chloro-2-fluorophenyl)-5-fluoro-2-oxo-1-pyridinyl]-2-methyl-2-methylsulfonylbutanoic acid
SMILESC[C@@](CCn1cc(F)c(-c2ccc(Cl)cc2F)cc1=O)(C(=O)O)S(C)(=O)=O
InChIInChI=1S/C17H16ClF2NO5S/c1-17(16(23)24,27(2,25)26)5-6-21-9-14(20)12(8-15(21)22)11-4-3-10(18)7-13(11)19/h3-4,7-9H,5-6H2,1-2H3,(H,23,24)/t17-/m1/s1
InChIKeyDISWOJOVYDHNNG-QGZVFWFLSA-N
MW419.83 g/mol
LogP2.72
Rot. Bonds6

About (2R)-4-[4-(4-chloro-2-fluorophenyl)-5-fluoro-2-oxo-1-pyridinyl]-2-methyl-2-methylsulfonylbutanoic acid

(2R)-4-[4-(4-chloro-2-fluorophenyl)-5-fluoro-2-oxo-1-pyridinyl]-2-methyl-2-methylsulfonylbutanoic acid (PubChem CID 70664567) has the molecular formula C17H16ClF2NO5S and a molecular weight of 419.83 g/mol. Its IUPAC name is (2R)-4-[4-(4-chloro-2-fluorophenyl)-5-fluoro-2-oxo-1-pyridinyl]-2-methyl-2-methylsulfonylbutanoic acid.

Molecular Properties

Compound Name(2R)-4-[4-(4-chloro-2-fluorophenyl)-5-fluoro-2-oxo-1-pyridinyl]-2-methyl-2-methylsulfonylbutanoic acid
PubChem CID70664567
Molecular FormulaC17H16ClF2NO5S
Molecular Weight419.83 g/mol
Exact Mass419.04
IUPAC Name(2R)-4-[4-(4-chloro-2-fluorophenyl)-5-fluoro-2-oxo-1-pyridinyl]-2-methyl-2-methylsulfonylbutanoic acid
SMILESC[C@@](CCn1cc(F)c(-c2ccc(Cl)cc2F)cc1=O)(C(=O)O)S(C)(=O)=O
InChIInChI=1S/C17H16ClF2NO5S/c1-17(16(23)24,27(2,25)26)5-6-21-9-14(20)12(8-15(21)22)11-4-3-10(18)7-13(11)19/h3-4,7-9H,5-6H2,1-2H3,(H,23,24)/t17-/m1/s1
InChIKeyDISWOJOVYDHNNG-QGZVFWFLSA-N
XLogP2.72
TPSA93.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.83
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R)-4-[4-(4-chloro-2-fluorophenyl)-5-fluoro-2-oxo-1-pyridinyl]-2-methyl-2-methylsulfonylbutanoic acid?
The IUPAC name of (2R)-4-[4-(4-chloro-2-fluorophenyl)-5-fluoro-2-oxo-1-pyridinyl]-2-methyl-2-methylsulfonylbutanoic acid (CID 70664567) is (2R)-4-[4-(4-chloro-2-fluorophenyl)-5-fluoro-2-oxo-1-pyridinyl]-2-methyl-2-methylsulfonylbutanoic acid.
What is the SMILES notation for (2R)-4-[4-(4-chloro-2-fluorophenyl)-5-fluoro-2-oxo-1-pyridinyl]-2-methyl-2-methylsulfonylbutanoic acid?
The canonical SMILES for (2R)-4-[4-(4-chloro-2-fluorophenyl)-5-fluoro-2-oxo-1-pyridinyl]-2-methyl-2-methylsulfonylbutanoic acid is C[C@@](CCn1cc(F)c(-c2ccc(Cl)cc2F)cc1=O)(C(=O)O)S(C)(=O)=O.
What is the InChIKey of (2R)-4-[4-(4-chloro-2-fluorophenyl)-5-fluoro-2-oxo-1-pyridinyl]-2-methyl-2-methylsulfonylbutanoic acid?
The InChIKey is DISWOJOVYDHNNG-QGZVFWFLSA-N. The full InChI is InChI=1S/C17H16ClF2NO5S/c1-17(16(23)24,27(2,25)26)5-6-21-9-14(20)12(8-15(21)22)11-4-3-10(18)7-13(11)19/h3-4,7-9H,5-6H2,1-2H3,(H,23,24)/t17-/m1/s1.
What are the key properties of (2R)-4-[4-(4-chloro-2-fluorophenyl)-5-fluoro-2-oxo-1-pyridinyl]-2-methyl-2-methylsulfonylbutanoic acid?
(2R)-4-[4-(4-chloro-2-fluorophenyl)-5-fluoro-2-oxo-1-pyridinyl]-2-methyl-2-methylsulfonylbutanoic acid has a molecular weight of 419.83 g/mol, XLogP of 2.72, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-[4-(4-chloro-2-fluorophenyl)-5-fluoro-2-oxo-1-pyridinyl]-2-methyl-2-methylsulfonylbutanoic acid is sourced from PubChem (CID 70664567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).