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

C22H18Cl2F4N2O6S — CID 86762437

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

(2S,4R)-1-[1-(5-chloro-3-fluoro-2-pyridinyl)cyclopropanecarbonyl]-4-[2-chloro-4-(2,2,2-trifluoroethoxy)phenyl]sulfonylpyrrolidine-2-carboxylic acid (PubChem CID 86762437) has the molecular formula C22H18Cl2F4N2O6S and a molecular weight of 585.36 g/mol. Its IUPAC name is (2S,4R)-1-[1-(5-chloro-3-fluoro-2-pyridinyl)cyclopropanecarbonyl]-4-[2-chloro-4-(2,2,2-trifluoroethoxy)phenyl]sulfonylpyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,4R)-1-[1-(5-chloro-3-fluoro-2-pyridinyl)cyclopropanecarbonyl]-4-[2-chloro-4-(2,2,2-trifluoroethoxy)phenyl]sulfonylpyrrolidine-2-carboxylic acid
• PubChem CID: 86762437
• Molecular Formula: C22H18Cl2F4N2O6S
• Molecular Weight: 585.36 g/mol
• Exact Mass: 584.02
• IUPAC Name: (2S,4R)-1-[1-(5-chloro-3-fluoro-2-pyridinyl)cyclopropanecarbonyl]-4-[2-chloro-4-(2,2,2-trifluoroethoxy)phenyl]sulfonylpyrrolidine-2-carboxylic acid
• SMILES: O=C(O)[C@@H]1C[C@@H](S(=O)(=O)c2ccc(OCC(F)(F)F)cc2Cl)CN1C(=O)C1(c2ncc(Cl)cc2F)CC1
• InChI: InChI=1S/C22H18Cl2F4N2O6S/c23-11-5-15(25)18(29-8-11)21(3-4-21)20(33)30-9-13(7-16(30)19(31)32)37(34,35)17-2-1-12(6-14(17)24)36-10-22(26,27)28/h1-2,5-6,8,13,16H,3-4,7,9-10H2,(H,31,32)/t13-,16+/m1/s1
• InChIKey: VQBHQELWWAGYSI-CJNGLKHVSA-N
• XLogP: 4.03
• TPSA: 113.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	585.36
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[1-(5-chloro-3-fluoro-2-pyridinyl)cyclopropanecarbonyl]-4-[2-chloro-4-(2,2,2-trifluoroethoxy)phenyl]sulfonylpyrrolidine-2-carboxylic acid?

The IUPAC name of (2S,4R)-1-[1-(5-chloro-3-fluoro-2-pyridinyl)cyclopropanecarbonyl]-4-[2-chloro-4-(2,2,2-trifluoroethoxy)phenyl]sulfonylpyrrolidine-2-carboxylic acid (CID 86762437) is (2S,4R)-1-[1-(5-chloro-3-fluoro-2-pyridinyl)cyclopropanecarbonyl]-4-[2-chloro-4-(2,2,2-trifluoroethoxy)phenyl]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-(2,2,2-trifluoroethoxy)phenyl]sulfonylpyrrolidine-2-carboxylic acid?

The canonical SMILES for (2S,4R)-1-[1-(5-chloro-3-fluoro-2-pyridinyl)cyclopropanecarbonyl]-4-[2-chloro-4-(2,2,2-trifluoroethoxy)phenyl]sulfonylpyrrolidine-2-carboxylic acid is O=C(O)[C@@H]1C[C@@H](S(=O)(=O)c2ccc(OCC(F)(F)F)cc2Cl)CN1C(=O)C1(c2ncc(Cl)cc2F)CC1.

What is the InChIKey of (2S,4R)-1-[1-(5-chloro-3-fluoro-2-pyridinyl)cyclopropanecarbonyl]-4-[2-chloro-4-(2,2,2-trifluoroethoxy)phenyl]sulfonylpyrrolidine-2-carboxylic acid?

The InChIKey is VQBHQELWWAGYSI-CJNGLKHVSA-N. The full InChI is InChI=1S/C22H18Cl2F4N2O6S/c23-11-5-15(25)18(29-8-11)21(3-4-21)20(33)30-9-13(7-16(30)19(31)32)37(34,35)17-2-1-12(6-14(17)24)36-10-22(26,27)28/h1-2,5-6,8,13,16H,3-4,7,9-10H2,(H,31,32)/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-(2,2,2-trifluoroethoxy)phenyl]sulfonylpyrrolidine-2-carboxylic acid?

(2S,4R)-1-[1-(5-chloro-3-fluoro-2-pyridinyl)cyclopropanecarbonyl]-4-[2-chloro-4-(2,2,2-trifluoroethoxy)phenyl]sulfonylpyrrolidine-2-carboxylic acid has a molecular weight of 585.36 g/mol, XLogP of 4.03, 7 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-(2,2,2-trifluoroethoxy)phenyl]sulfonylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 86762437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).