(1R,2R,4R)-1-(2-carbamoyl-2-cyanocyclopropyl)-2-(3,3-difluoroazetidine-1-carbonyl)-4-[4-(1-methylpyrazol-4-yl)-2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxylic acid

C26H24F5N5O6S — CID 66918694

About (1R,2R,4R)-1-(2-carbamoyl-2-cyanocyclopropyl)-2-(3,3-difluoroazetidine-1-carbonyl)-4-[4-(1-methylpyrazol-4-yl)-2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxylic acid

(1R,2R,4R)-1-(2-carbamoyl-2-cyanocyclopropyl)-2-(3,3-difluoroazetidine-1-carbonyl)-4-[4-(1-methylpyrazol-4-yl)-2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxylic acid (PubChem CID 66918694) has the molecular formula C26H24F5N5O6S and a molecular weight of 629.56 g/mol. Its IUPAC name is (1R,2R,4R)-1-(2-carbamoyl-2-cyanocyclopropyl)-2-(3,3-difluoroazetidine-1-carbonyl)-4-[4-(1-methylpyrazol-4-yl)-2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxylic acid.

Molecular Properties

• Compound Name: (1R,2R,4R)-1-(2-carbamoyl-2-cyanocyclopropyl)-2-(3,3-difluoroazetidine-1-carbonyl)-4-[4-(1-methylpyrazol-4-yl)-2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxylic acid
• PubChem CID: 66918694
• Molecular Formula: C26H24F5N5O6S
• Molecular Weight: 629.56 g/mol
• Exact Mass: 629.14
• IUPAC Name: (1R,2R,4R)-1-(2-carbamoyl-2-cyanocyclopropyl)-2-(3,3-difluoroazetidine-1-carbonyl)-4-[4-(1-methylpyrazol-4-yl)-2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxylic acid
• SMILES: Cn1cc(-c2ccc(S(=O)(=O)[C@@H]3C[C@@H](C(=O)N4CC(F)(F)C4)[C@](C(=O)O)(C4CC4(C#N)C(N)=O)C3)c(C(F)(F)F)c2)cn1
• InChI: InChI=1S/C26H24F5N5O6S/c1-35-9-14(8-34-35)13-2-3-18(16(4-13)26(29,30)31)43(41,42)15-5-17(20(37)36-11-24(27,28)12-36)25(6-15,22(39)40)19-7-23(19,10-32)21(33)38/h2-4,8-9,15,17,19H,5-7,11-12H2,1H3,(H2,33,38)(H,39,40)/t15-,17+,19?,23?,25+/m1/s1
• InChIKey: ONDWMSJRNILLBB-PTOLCEDWSA-N
• XLogP: 2.22
• TPSA: 176.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	629.56
LogP ≤ 5	2.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (1R,2R,4R)-1-(2-carbamoyl-2-cyanocyclopropyl)-2-(3,3-difluoroazetidine-1-carbonyl)-4-[4-(1-methylpyrazol-4-yl)-2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxylic acid?

The IUPAC name of (1R,2R,4R)-1-(2-carbamoyl-2-cyanocyclopropyl)-2-(3,3-difluoroazetidine-1-carbonyl)-4-[4-(1-methylpyrazol-4-yl)-2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxylic acid (CID 66918694) is (1R,2R,4R)-1-(2-carbamoyl-2-cyanocyclopropyl)-2-(3,3-difluoroazetidine-1-carbonyl)-4-[4-(1-methylpyrazol-4-yl)-2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxylic acid.

What is the SMILES notation for (1R,2R,4R)-1-(2-carbamoyl-2-cyanocyclopropyl)-2-(3,3-difluoroazetidine-1-carbonyl)-4-[4-(1-methylpyrazol-4-yl)-2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxylic acid?

The canonical SMILES for (1R,2R,4R)-1-(2-carbamoyl-2-cyanocyclopropyl)-2-(3,3-difluoroazetidine-1-carbonyl)-4-[4-(1-methylpyrazol-4-yl)-2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxylic acid is Cn1cc(-c2ccc(S(=O)(=O)[C@@H]3C[C@@H](C(=O)N4CC(F)(F)C4)[C@](C(=O)O)(C4CC4(C#N)C(N)=O)C3)c(C(F)(F)F)c2)cn1.

What is the InChIKey of (1R,2R,4R)-1-(2-carbamoyl-2-cyanocyclopropyl)-2-(3,3-difluoroazetidine-1-carbonyl)-4-[4-(1-methylpyrazol-4-yl)-2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxylic acid?

The InChIKey is ONDWMSJRNILLBB-PTOLCEDWSA-N. The full InChI is InChI=1S/C26H24F5N5O6S/c1-35-9-14(8-34-35)13-2-3-18(16(4-13)26(29,30)31)43(41,42)15-5-17(20(37)36-11-24(27,28)12-36)25(6-15,22(39)40)19-7-23(19,10-32)21(33)38/h2-4,8-9,15,17,19H,5-7,11-12H2,1H3,(H2,33,38)(H,39,40)/t15-,17+,19?,23?,25+/m1/s1.

What are the key properties of (1R,2R,4R)-1-(2-carbamoyl-2-cyanocyclopropyl)-2-(3,3-difluoroazetidine-1-carbonyl)-4-[4-(1-methylpyrazol-4-yl)-2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxylic acid?

(1R,2R,4R)-1-(2-carbamoyl-2-cyanocyclopropyl)-2-(3,3-difluoroazetidine-1-carbonyl)-4-[4-(1-methylpyrazol-4-yl)-2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxylic acid has a molecular weight of 629.56 g/mol, XLogP of 2.22, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2R,4R)-1-(2-carbamoyl-2-cyanocyclopropyl)-2-(3,3-difluoroazetidine-1-carbonyl)-4-[4-(1-methylpyrazol-4-yl)-2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxylic acid is sourced from PubChem (CID 66918694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).