(2S,4R)-1-[1-(5-chloro-3-fluoro-2-pyridinyl)cyclopropanecarbonyl]-4-(2-chloro-4-methoxyphenyl)sulfonylpyrrolidine-2-carboxylic acid

C21H19Cl2FN2O6S — CID 90042460

IUPAC(2S,4R)-1-[1-(5-chloro-3-fluoro-2-pyridinyl)cyclopropanecarbonyl]-4-(2-chloro-4-methoxyphenyl)sulfonylpyrrolidine-2-carboxylic acid
SMILESCOc1ccc(S(=O)(=O)[C@@H]2C[C@@H](C(=O)O)N(C(=O)C3(c4ncc(Cl)cc4F)CC3)C2)c(Cl)c1
InChIInChI=1S/C21H19Cl2FN2O6S/c1-32-12-2-3-17(14(23)7-12)33(30,31)13-8-16(19(27)28)26(10-13)20(29)21(4-5-21)18-15(24)6-11(22)9-25-18/h2-3,6-7,9,13,16H,4-5,8,10H2,1H3,(H,27,28)/t13-,16+/m1/s1
InChIKeyDVUQFSPACOWGCQ-CJNGLKHVSA-N
MW517.36 g/mol
LogP3.10
Rot. Bonds6

About (2S,4R)-1-[1-(5-chloro-3-fluoro-2-pyridinyl)cyclopropanecarbonyl]-4-(2-chloro-4-methoxyphenyl)sulfonylpyrrolidine-2-carboxylic acid

(2S,4R)-1-[1-(5-chloro-3-fluoro-2-pyridinyl)cyclopropanecarbonyl]-4-(2-chloro-4-methoxyphenyl)sulfonylpyrrolidine-2-carboxylic acid (PubChem CID 90042460) has the molecular formula C21H19Cl2FN2O6S and a molecular weight of 517.36 g/mol. Its IUPAC name is (2S,4R)-1-[1-(5-chloro-3-fluoro-2-pyridinyl)cyclopropanecarbonyl]-4-(2-chloro-4-methoxyphenyl)sulfonylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-1-[1-(5-chloro-3-fluoro-2-pyridinyl)cyclopropanecarbonyl]-4-(2-chloro-4-methoxyphenyl)sulfonylpyrrolidine-2-carboxylic acid
PubChem CID90042460
Molecular FormulaC21H19Cl2FN2O6S
Molecular Weight517.36 g/mol
Exact Mass516.03
IUPAC Name(2S,4R)-1-[1-(5-chloro-3-fluoro-2-pyridinyl)cyclopropanecarbonyl]-4-(2-chloro-4-methoxyphenyl)sulfonylpyrrolidine-2-carboxylic acid
SMILESCOc1ccc(S(=O)(=O)[C@@H]2C[C@@H](C(=O)O)N(C(=O)C3(c4ncc(Cl)cc4F)CC3)C2)c(Cl)c1
InChIInChI=1S/C21H19Cl2FN2O6S/c1-32-12-2-3-17(14(23)7-12)33(30,31)13-8-16(19(27)28)26(10-13)20(29)21(4-5-21)18-15(24)6-11(22)9-25-18/h2-3,6-7,9,13,16H,4-5,8,10H2,1H3,(H,27,28)/t13-,16+/m1/s1
InChIKeyDVUQFSPACOWGCQ-CJNGLKHVSA-N
XLogP3.10
TPSA113.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.36
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[1-(5-chloro-3-fluoro-2-pyridinyl)cyclopropanecarbonyl]-4-(2-chloro-4-methoxyphenyl)sulfonylpyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4R)-1-[1-(5-chloro-3-fluoro-2-pyridinyl)cyclopropanecarbonyl]-4-(2-chloro-4-methoxyphenyl)sulfonylpyrrolidine-2-carboxylic acid (CID 90042460) is (2S,4R)-1-[1-(5-chloro-3-fluoro-2-pyridinyl)cyclopropanecarbonyl]-4-(2-chloro-4-methoxyphenyl)sulfonylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4R)-1-[1-(5-chloro-3-fluoro-2-pyridinyl)cyclopropanecarbonyl]-4-(2-chloro-4-methoxyphenyl)sulfonylpyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4R)-1-[1-(5-chloro-3-fluoro-2-pyridinyl)cyclopropanecarbonyl]-4-(2-chloro-4-methoxyphenyl)sulfonylpyrrolidine-2-carboxylic acid is COc1ccc(S(=O)(=O)[C@@H]2C[C@@H](C(=O)O)N(C(=O)C3(c4ncc(Cl)cc4F)CC3)C2)c(Cl)c1.
What is the InChIKey of (2S,4R)-1-[1-(5-chloro-3-fluoro-2-pyridinyl)cyclopropanecarbonyl]-4-(2-chloro-4-methoxyphenyl)sulfonylpyrrolidine-2-carboxylic acid?
The InChIKey is DVUQFSPACOWGCQ-CJNGLKHVSA-N. The full InChI is InChI=1S/C21H19Cl2FN2O6S/c1-32-12-2-3-17(14(23)7-12)33(30,31)13-8-16(19(27)28)26(10-13)20(29)21(4-5-21)18-15(24)6-11(22)9-25-18/h2-3,6-7,9,13,16H,4-5,8,10H2,1H3,(H,27,28)/t13-,16+/m1/s1.
What are the key properties of (2S,4R)-1-[1-(5-chloro-3-fluoro-2-pyridinyl)cyclopropanecarbonyl]-4-(2-chloro-4-methoxyphenyl)sulfonylpyrrolidine-2-carboxylic acid?
(2S,4R)-1-[1-(5-chloro-3-fluoro-2-pyridinyl)cyclopropanecarbonyl]-4-(2-chloro-4-methoxyphenyl)sulfonylpyrrolidine-2-carboxylic acid has a molecular weight of 517.36 g/mol, XLogP of 3.10, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[1-(5-chloro-3-fluoro-2-pyridinyl)cyclopropanecarbonyl]-4-(2-chloro-4-methoxyphenyl)sulfonylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 90042460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).