(2S,4R)-1-(2-carbamoyl-2-cyanocyclopropyl)-4-[4-fluoro-2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid

C17H15F4N3O5S — CID 66770735

IUPAC(2S,4R)-1-(2-carbamoyl-2-cyanocyclopropyl)-4-[4-fluoro-2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid
SMILESN#CC1(C(N)=O)CC1N1C[C@H](S(=O)(=O)c2ccc(F)cc2C(F)(F)F)C[C@H]1C(=O)O
InChIInChI=1S/C17H15F4N3O5S/c18-8-1-2-12(10(3-8)17(19,20)21)30(28,29)9-4-11(14(25)26)24(6-9)13-5-16(13,7-22)15(23)27/h1-3,9,11,13H,4-6H2,(H2,23,27)(H,25,26)/t9-,11+,13?,16?/m1/s1
InChIKeyCWQGPNZTOOGQDB-QBKFUVLISA-N
MW449.38 g/mol
LogP0.91
Rot. Bonds5

About (2S,4R)-1-(2-carbamoyl-2-cyanocyclopropyl)-4-[4-fluoro-2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid

(2S,4R)-1-(2-carbamoyl-2-cyanocyclopropyl)-4-[4-fluoro-2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid (PubChem CID 66770735) has the molecular formula C17H15F4N3O5S and a molecular weight of 449.38 g/mol. Its IUPAC name is (2S,4R)-1-(2-carbamoyl-2-cyanocyclopropyl)-4-[4-fluoro-2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-1-(2-carbamoyl-2-cyanocyclopropyl)-4-[4-fluoro-2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid
PubChem CID66770735
Molecular FormulaC17H15F4N3O5S
Molecular Weight449.38 g/mol
Exact Mass449.07
IUPAC Name(2S,4R)-1-(2-carbamoyl-2-cyanocyclopropyl)-4-[4-fluoro-2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid
SMILESN#CC1(C(N)=O)CC1N1C[C@H](S(=O)(=O)c2ccc(F)cc2C(F)(F)F)C[C@H]1C(=O)O
InChIInChI=1S/C17H15F4N3O5S/c18-8-1-2-12(10(3-8)17(19,20)21)30(28,29)9-4-11(14(25)26)24(6-9)13-5-16(13,7-22)15(23)27/h1-3,9,11,13H,4-6H2,(H2,23,27)(H,25,26)/t9-,11+,13?,16?/m1/s1
InChIKeyCWQGPNZTOOGQDB-QBKFUVLISA-N
XLogP0.91
TPSA141.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.38
LogP ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-(2-carbamoyl-2-cyanocyclopropyl)-4-[4-fluoro-2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4R)-1-(2-carbamoyl-2-cyanocyclopropyl)-4-[4-fluoro-2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid (CID 66770735) is (2S,4R)-1-(2-carbamoyl-2-cyanocyclopropyl)-4-[4-fluoro-2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4R)-1-(2-carbamoyl-2-cyanocyclopropyl)-4-[4-fluoro-2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4R)-1-(2-carbamoyl-2-cyanocyclopropyl)-4-[4-fluoro-2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid is N#CC1(C(N)=O)CC1N1C[C@H](S(=O)(=O)c2ccc(F)cc2C(F)(F)F)C[C@H]1C(=O)O.
What is the InChIKey of (2S,4R)-1-(2-carbamoyl-2-cyanocyclopropyl)-4-[4-fluoro-2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid?
The InChIKey is CWQGPNZTOOGQDB-QBKFUVLISA-N. The full InChI is InChI=1S/C17H15F4N3O5S/c18-8-1-2-12(10(3-8)17(19,20)21)30(28,29)9-4-11(14(25)26)24(6-9)13-5-16(13,7-22)15(23)27/h1-3,9,11,13H,4-6H2,(H2,23,27)(H,25,26)/t9-,11+,13?,16?/m1/s1.
What are the key properties of (2S,4R)-1-(2-carbamoyl-2-cyanocyclopropyl)-4-[4-fluoro-2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid?
(2S,4R)-1-(2-carbamoyl-2-cyanocyclopropyl)-4-[4-fluoro-2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid has a molecular weight of 449.38 g/mol, XLogP of 0.91, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-(2-carbamoyl-2-cyanocyclopropyl)-4-[4-fluoro-2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 66770735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).