(1R,2R,4R)-1-(2-carbamoyl-2-cyanocyclopropyl)-4-[4-(5-chloro-3-pyridinyl)-2-(trifluoromethyl)phenyl]sulfonyl-2-methoxycyclopentane-1-carboxylic acid

C24H21ClF3N3O6S — CID 66918619

About (1R,2R,4R)-1-(2-carbamoyl-2-cyanocyclopropyl)-4-[4-(5-chloro-3-pyridinyl)-2-(trifluoromethyl)phenyl]sulfonyl-2-methoxycyclopentane-1-carboxylic acid

(1R,2R,4R)-1-(2-carbamoyl-2-cyanocyclopropyl)-4-[4-(5-chloro-3-pyridinyl)-2-(trifluoromethyl)phenyl]sulfonyl-2-methoxycyclopentane-1-carboxylic acid (PubChem CID 66918619) has the molecular formula C24H21ClF3N3O6S and a molecular weight of 571.96 g/mol. Its IUPAC name is (1R,2R,4R)-1-(2-carbamoyl-2-cyanocyclopropyl)-4-[4-(5-chloro-3-pyridinyl)-2-(trifluoromethyl)phenyl]sulfonyl-2-methoxycyclopentane-1-carboxylic acid.

Molecular Properties

• Compound Name: (1R,2R,4R)-1-(2-carbamoyl-2-cyanocyclopropyl)-4-[4-(5-chloro-3-pyridinyl)-2-(trifluoromethyl)phenyl]sulfonyl-2-methoxycyclopentane-1-carboxylic acid
• PubChem CID: 66918619
• Molecular Formula: C24H21ClF3N3O6S
• Molecular Weight: 571.96 g/mol
• Exact Mass: 571.08
• IUPAC Name: (1R,2R,4R)-1-(2-carbamoyl-2-cyanocyclopropyl)-4-[4-(5-chloro-3-pyridinyl)-2-(trifluoromethyl)phenyl]sulfonyl-2-methoxycyclopentane-1-carboxylic acid
• SMILES: CO[C@@H]1C[C@H](S(=O)(=O)c2ccc(-c3cncc(Cl)c3)cc2C(F)(F)F)C[C@@]1(C(=O)O)C1CC1(C#N)C(N)=O
• InChI: InChI=1S/C24H21ClF3N3O6S/c1-37-19-6-15(7-23(19,21(33)34)18-8-22(18,11-29)20(30)32)38(35,36)17-3-2-12(5-16(17)24(26,27)28)13-4-14(25)10-31-9-13/h2-5,9-10,15,18-19H,6-8H2,1H3,(H2,30,32)(H,33,34)/t15-,18?,19+,22?,23+/m0/s1
• InChIKey: BBSZXURZQZZJOX-CZSYCKFYSA-N
• XLogP: 3.46
• TPSA: 160.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.96
LogP ≤ 5	3.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (1R,2R,4R)-1-(2-carbamoyl-2-cyanocyclopropyl)-4-[4-(5-chloro-3-pyridinyl)-2-(trifluoromethyl)phenyl]sulfonyl-2-methoxycyclopentane-1-carboxylic acid?

The IUPAC name of (1R,2R,4R)-1-(2-carbamoyl-2-cyanocyclopropyl)-4-[4-(5-chloro-3-pyridinyl)-2-(trifluoromethyl)phenyl]sulfonyl-2-methoxycyclopentane-1-carboxylic acid (CID 66918619) is (1R,2R,4R)-1-(2-carbamoyl-2-cyanocyclopropyl)-4-[4-(5-chloro-3-pyridinyl)-2-(trifluoromethyl)phenyl]sulfonyl-2-methoxycyclopentane-1-carboxylic acid.

What is the SMILES notation for (1R,2R,4R)-1-(2-carbamoyl-2-cyanocyclopropyl)-4-[4-(5-chloro-3-pyridinyl)-2-(trifluoromethyl)phenyl]sulfonyl-2-methoxycyclopentane-1-carboxylic acid?

The canonical SMILES for (1R,2R,4R)-1-(2-carbamoyl-2-cyanocyclopropyl)-4-[4-(5-chloro-3-pyridinyl)-2-(trifluoromethyl)phenyl]sulfonyl-2-methoxycyclopentane-1-carboxylic acid is CO[C@@H]1C[C@H](S(=O)(=O)c2ccc(-c3cncc(Cl)c3)cc2C(F)(F)F)C[C@@]1(C(=O)O)C1CC1(C#N)C(N)=O.

What is the InChIKey of (1R,2R,4R)-1-(2-carbamoyl-2-cyanocyclopropyl)-4-[4-(5-chloro-3-pyridinyl)-2-(trifluoromethyl)phenyl]sulfonyl-2-methoxycyclopentane-1-carboxylic acid?

The InChIKey is BBSZXURZQZZJOX-CZSYCKFYSA-N. The full InChI is InChI=1S/C24H21ClF3N3O6S/c1-37-19-6-15(7-23(19,21(33)34)18-8-22(18,11-29)20(30)32)38(35,36)17-3-2-12(5-16(17)24(26,27)28)13-4-14(25)10-31-9-13/h2-5,9-10,15,18-19H,6-8H2,1H3,(H2,30,32)(H,33,34)/t15-,18?,19+,22?,23+/m0/s1.

What are the key properties of (1R,2R,4R)-1-(2-carbamoyl-2-cyanocyclopropyl)-4-[4-(5-chloro-3-pyridinyl)-2-(trifluoromethyl)phenyl]sulfonyl-2-methoxycyclopentane-1-carboxylic acid?

(1R,2R,4R)-1-(2-carbamoyl-2-cyanocyclopropyl)-4-[4-(5-chloro-3-pyridinyl)-2-(trifluoromethyl)phenyl]sulfonyl-2-methoxycyclopentane-1-carboxylic acid has a molecular weight of 571.96 g/mol, XLogP of 3.46, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2R,4R)-1-(2-carbamoyl-2-cyanocyclopropyl)-4-[4-(5-chloro-3-pyridinyl)-2-(trifluoromethyl)phenyl]sulfonyl-2-methoxycyclopentane-1-carboxylic acid is sourced from PubChem (CID 66918619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).