(1S,2S,4S)-1-(2-carbamoyl-2-cyanocyclopropyl)-2-ethoxy-4-[4-(2-methyl-4-pyridinyl)-2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxylic acid

C26H26F3N3O6S — CID 66918417

About (1S,2S,4S)-1-(2-carbamoyl-2-cyanocyclopropyl)-2-ethoxy-4-[4-(2-methyl-4-pyridinyl)-2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxylic acid

(1S,2S,4S)-1-(2-carbamoyl-2-cyanocyclopropyl)-2-ethoxy-4-[4-(2-methyl-4-pyridinyl)-2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxylic acid (PubChem CID 66918417) has the molecular formula C26H26F3N3O6S and a molecular weight of 565.57 g/mol. Its IUPAC name is (1S,2S,4S)-1-(2-carbamoyl-2-cyanocyclopropyl)-2-ethoxy-4-[4-(2-methyl-4-pyridinyl)-2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxylic acid.

Molecular Properties

• Compound Name: (1S,2S,4S)-1-(2-carbamoyl-2-cyanocyclopropyl)-2-ethoxy-4-[4-(2-methyl-4-pyridinyl)-2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxylic acid
• PubChem CID: 66918417
• Molecular Formula: C26H26F3N3O6S
• Molecular Weight: 565.57 g/mol
• Exact Mass: 565.15
• IUPAC Name: (1S,2S,4S)-1-(2-carbamoyl-2-cyanocyclopropyl)-2-ethoxy-4-[4-(2-methyl-4-pyridinyl)-2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxylic acid
• SMILES: CCO[C@H]1C[C@@H](S(=O)(=O)c2ccc(-c3ccnc(C)c3)cc2C(F)(F)F)C[C@]1(C(=O)O)C1CC1(C#N)C(N)=O
• InChI: InChI=1S/C26H26F3N3O6S/c1-3-38-21-10-17(11-25(21,23(34)35)20-12-24(20,13-30)22(31)33)39(36,37)19-5-4-15(9-18(19)26(27,28)29)16-6-7-32-14(2)8-16/h4-9,17,20-21H,3,10-12H2,1-2H3,(H2,31,33)(H,34,35)/t17-,20?,21+,24?,25+/m1/s1
• InChIKey: FAVPQXFROXSIIA-PZXFLFQLSA-N
• XLogP: 3.50
• TPSA: 160.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.57
LogP ≤ 5	3.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (1S,2S,4S)-1-(2-carbamoyl-2-cyanocyclopropyl)-2-ethoxy-4-[4-(2-methyl-4-pyridinyl)-2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxylic acid?

The IUPAC name of (1S,2S,4S)-1-(2-carbamoyl-2-cyanocyclopropyl)-2-ethoxy-4-[4-(2-methyl-4-pyridinyl)-2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxylic acid (CID 66918417) is (1S,2S,4S)-1-(2-carbamoyl-2-cyanocyclopropyl)-2-ethoxy-4-[4-(2-methyl-4-pyridinyl)-2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxylic acid.

What is the SMILES notation for (1S,2S,4S)-1-(2-carbamoyl-2-cyanocyclopropyl)-2-ethoxy-4-[4-(2-methyl-4-pyridinyl)-2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxylic acid?

The canonical SMILES for (1S,2S,4S)-1-(2-carbamoyl-2-cyanocyclopropyl)-2-ethoxy-4-[4-(2-methyl-4-pyridinyl)-2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxylic acid is CCO[C@H]1C[C@@H](S(=O)(=O)c2ccc(-c3ccnc(C)c3)cc2C(F)(F)F)C[C@]1(C(=O)O)C1CC1(C#N)C(N)=O.

What is the InChIKey of (1S,2S,4S)-1-(2-carbamoyl-2-cyanocyclopropyl)-2-ethoxy-4-[4-(2-methyl-4-pyridinyl)-2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxylic acid?

The InChIKey is FAVPQXFROXSIIA-PZXFLFQLSA-N. The full InChI is InChI=1S/C26H26F3N3O6S/c1-3-38-21-10-17(11-25(21,23(34)35)20-12-24(20,13-30)22(31)33)39(36,37)19-5-4-15(9-18(19)26(27,28)29)16-6-7-32-14(2)8-16/h4-9,17,20-21H,3,10-12H2,1-2H3,(H2,31,33)(H,34,35)/t17-,20?,21+,24?,25+/m1/s1.

What are the key properties of (1S,2S,4S)-1-(2-carbamoyl-2-cyanocyclopropyl)-2-ethoxy-4-[4-(2-methyl-4-pyridinyl)-2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxylic acid?

(1S,2S,4S)-1-(2-carbamoyl-2-cyanocyclopropyl)-2-ethoxy-4-[4-(2-methyl-4-pyridinyl)-2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxylic acid has a molecular weight of 565.57 g/mol, XLogP of 3.50, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2S,4S)-1-(2-carbamoyl-2-cyanocyclopropyl)-2-ethoxy-4-[4-(2-methyl-4-pyridinyl)-2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxylic acid is sourced from PubChem (CID 66918417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).