(1R,2R,4R)-4-[4-[1-(2-amino-2-oxoethyl)pyrazol-4-yl]-2-(trifluoromethyl)phenyl]sulfonyl-1-(2-carbamoyl-2-cyanocyclopropyl)-2-methoxycyclopentane-1-carboxylic acid

C24H24F3N5O7S — CID 66918429

IUPAC(1R,2R,4R)-4-[4-[1-(2-amino-2-oxoethyl)pyrazol-4-yl]-2-(trifluoromethyl)phenyl]sulfonyl-1-(2-carbamoyl-2-cyanocyclopropyl)-2-methoxycyclopentane-1-carboxylic acid
SMILESCO[C@@H]1C[C@H](S(=O)(=O)c2ccc(-c3cnn(CC(N)=O)c3)cc2C(F)(F)F)C[C@@]1(C(=O)O)C1CC1(C#N)C(N)=O
InChIInChI=1S/C24H24F3N5O7S/c1-39-18-5-14(6-23(18,21(35)36)17-7-22(17,11-28)20(30)34)40(37,38)16-3-2-12(4-15(16)24(25,26)27)13-8-31-32(9-13)10-19(29)33/h2-4,8-9,14,17-18H,5-7,10H2,1H3,(H2,29,33)(H2,30,34)(H,35,36)/t14-,17?,18+,22?,23+/m0/s1
InChIKeyOPDHBCJDESECDH-LGYYVGGSSA-N
MW583.55 g/mol
LogP1.09
Rot. Bonds9

About (1R,2R,4R)-4-[4-[1-(2-amino-2-oxoethyl)pyrazol-4-yl]-2-(trifluoromethyl)phenyl]sulfonyl-1-(2-carbamoyl-2-cyanocyclopropyl)-2-methoxycyclopentane-1-carboxylic acid

(1R,2R,4R)-4-[4-[1-(2-amino-2-oxoethyl)pyrazol-4-yl]-2-(trifluoromethyl)phenyl]sulfonyl-1-(2-carbamoyl-2-cyanocyclopropyl)-2-methoxycyclopentane-1-carboxylic acid (PubChem CID 66918429) has the molecular formula C24H24F3N5O7S and a molecular weight of 583.55 g/mol. Its IUPAC name is (1R,2R,4R)-4-[4-[1-(2-amino-2-oxoethyl)pyrazol-4-yl]-2-(trifluoromethyl)phenyl]sulfonyl-1-(2-carbamoyl-2-cyanocyclopropyl)-2-methoxycyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name(1R,2R,4R)-4-[4-[1-(2-amino-2-oxoethyl)pyrazol-4-yl]-2-(trifluoromethyl)phenyl]sulfonyl-1-(2-carbamoyl-2-cyanocyclopropyl)-2-methoxycyclopentane-1-carboxylic acid
PubChem CID66918429
Molecular FormulaC24H24F3N5O7S
Molecular Weight583.55 g/mol
Exact Mass583.13
IUPAC Name(1R,2R,4R)-4-[4-[1-(2-amino-2-oxoethyl)pyrazol-4-yl]-2-(trifluoromethyl)phenyl]sulfonyl-1-(2-carbamoyl-2-cyanocyclopropyl)-2-methoxycyclopentane-1-carboxylic acid
SMILESCO[C@@H]1C[C@H](S(=O)(=O)c2ccc(-c3cnn(CC(N)=O)c3)cc2C(F)(F)F)C[C@@]1(C(=O)O)C1CC1(C#N)C(N)=O
InChIInChI=1S/C24H24F3N5O7S/c1-39-18-5-14(6-23(18,21(35)36)17-7-22(17,11-28)20(30)34)40(37,38)16-3-2-12(4-15(16)24(25,26)27)13-8-31-32(9-13)10-19(29)33/h2-4,8-9,14,17-18H,5-7,10H2,1H3,(H2,29,33)(H2,30,34)(H,35,36)/t14-,17?,18+,22?,23+/m0/s1
InChIKeyOPDHBCJDESECDH-LGYYVGGSSA-N
XLogP1.09
TPSA208.46 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.55
LogP ≤ 51.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (1R,2R,4R)-4-[4-[1-(2-amino-2-oxoethyl)pyrazol-4-yl]-2-(trifluoromethyl)phenyl]sulfonyl-1-(2-carbamoyl-2-cyanocyclopropyl)-2-methoxycyclopentane-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,4R)-4-[4-[1-(2-amino-2-oxoethyl)pyrazol-4-yl]-2-(trifluoromethyl)phenyl]sulfonyl-1-(2-carbamoyl-2-cyanocyclopropyl)-2-methoxycyclopentane-1-carboxylic acid?
The IUPAC name of (1R,2R,4R)-4-[4-[1-(2-amino-2-oxoethyl)pyrazol-4-yl]-2-(trifluoromethyl)phenyl]sulfonyl-1-(2-carbamoyl-2-cyanocyclopropyl)-2-methoxycyclopentane-1-carboxylic acid (CID 66918429) is (1R,2R,4R)-4-[4-[1-(2-amino-2-oxoethyl)pyrazol-4-yl]-2-(trifluoromethyl)phenyl]sulfonyl-1-(2-carbamoyl-2-cyanocyclopropyl)-2-methoxycyclopentane-1-carboxylic acid.
What is the SMILES notation for (1R,2R,4R)-4-[4-[1-(2-amino-2-oxoethyl)pyrazol-4-yl]-2-(trifluoromethyl)phenyl]sulfonyl-1-(2-carbamoyl-2-cyanocyclopropyl)-2-methoxycyclopentane-1-carboxylic acid?
The canonical SMILES for (1R,2R,4R)-4-[4-[1-(2-amino-2-oxoethyl)pyrazol-4-yl]-2-(trifluoromethyl)phenyl]sulfonyl-1-(2-carbamoyl-2-cyanocyclopropyl)-2-methoxycyclopentane-1-carboxylic acid is CO[C@@H]1C[C@H](S(=O)(=O)c2ccc(-c3cnn(CC(N)=O)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)-4-[4-[1-(2-amino-2-oxoethyl)pyrazol-4-yl]-2-(trifluoromethyl)phenyl]sulfonyl-1-(2-carbamoyl-2-cyanocyclopropyl)-2-methoxycyclopentane-1-carboxylic acid?
The InChIKey is OPDHBCJDESECDH-LGYYVGGSSA-N. The full InChI is InChI=1S/C24H24F3N5O7S/c1-39-18-5-14(6-23(18,21(35)36)17-7-22(17,11-28)20(30)34)40(37,38)16-3-2-12(4-15(16)24(25,26)27)13-8-31-32(9-13)10-19(29)33/h2-4,8-9,14,17-18H,5-7,10H2,1H3,(H2,29,33)(H2,30,34)(H,35,36)/t14-,17?,18+,22?,23+/m0/s1.
What are the key properties of (1R,2R,4R)-4-[4-[1-(2-amino-2-oxoethyl)pyrazol-4-yl]-2-(trifluoromethyl)phenyl]sulfonyl-1-(2-carbamoyl-2-cyanocyclopropyl)-2-methoxycyclopentane-1-carboxylic acid?
(1R,2R,4R)-4-[4-[1-(2-amino-2-oxoethyl)pyrazol-4-yl]-2-(trifluoromethyl)phenyl]sulfonyl-1-(2-carbamoyl-2-cyanocyclopropyl)-2-methoxycyclopentane-1-carboxylic acid has a molecular weight of 583.55 g/mol, XLogP of 1.09, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4R)-4-[4-[1-(2-amino-2-oxoethyl)pyrazol-4-yl]-2-(trifluoromethyl)phenyl]sulfonyl-1-(2-carbamoyl-2-cyanocyclopropyl)-2-methoxycyclopentane-1-carboxylic acid is sourced from PubChem (CID 66918429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).