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

C24H25F3N4O7S — CID 66918378

IUPAC(1R,2R,4R)-1-(2-carbamoyl-2-cyanocyclopropyl)-4-[4-[1-(2-hydroxyethyl)pyrazol-4-yl]-2-(trifluoromethyl)phenyl]sulfonyl-2-methoxycyclopentane-1-carboxylic acid
SMILESCO[C@@H]1C[C@H](S(=O)(=O)c2ccc(-c3cnn(CCO)c3)cc2C(F)(F)F)C[C@@]1(C(=O)O)C1CC1(C#N)C(N)=O
InChIInChI=1S/C24H25F3N4O7S/c1-38-19-7-15(8-23(19,21(34)35)18-9-22(18,12-28)20(29)33)39(36,37)17-3-2-13(6-16(17)24(25,26)27)14-10-30-31(11-14)4-5-32/h2-3,6,10-11,15,18-19,32H,4-5,7-9H2,1H3,(H2,29,33)(H,34,35)/t15-,18?,19+,22?,23+/m0/s1
InChIKeyYBKHLPQBWHTTNK-CZSYCKFYSA-N
MW570.55 g/mol
LogP1.60
Rot. Bonds9

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

(1R,2R,4R)-1-(2-carbamoyl-2-cyanocyclopropyl)-4-[4-[1-(2-hydroxyethyl)pyrazol-4-yl]-2-(trifluoromethyl)phenyl]sulfonyl-2-methoxycyclopentane-1-carboxylic acid (PubChem CID 66918378) has the molecular formula C24H25F3N4O7S and a molecular weight of 570.55 g/mol. Its IUPAC name is (1R,2R,4R)-1-(2-carbamoyl-2-cyanocyclopropyl)-4-[4-[1-(2-hydroxyethyl)pyrazol-4-yl]-2-(trifluoromethyl)phenyl]sulfonyl-2-methoxycyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name(1R,2R,4R)-1-(2-carbamoyl-2-cyanocyclopropyl)-4-[4-[1-(2-hydroxyethyl)pyrazol-4-yl]-2-(trifluoromethyl)phenyl]sulfonyl-2-methoxycyclopentane-1-carboxylic acid
PubChem CID66918378
Molecular FormulaC24H25F3N4O7S
Molecular Weight570.55 g/mol
Exact Mass570.14
IUPAC Name(1R,2R,4R)-1-(2-carbamoyl-2-cyanocyclopropyl)-4-[4-[1-(2-hydroxyethyl)pyrazol-4-yl]-2-(trifluoromethyl)phenyl]sulfonyl-2-methoxycyclopentane-1-carboxylic acid
SMILESCO[C@@H]1C[C@H](S(=O)(=O)c2ccc(-c3cnn(CCO)c3)cc2C(F)(F)F)C[C@@]1(C(=O)O)C1CC1(C#N)C(N)=O
InChIInChI=1S/C24H25F3N4O7S/c1-38-19-7-15(8-23(19,21(34)35)18-9-22(18,12-28)20(29)33)39(36,37)17-3-2-13(6-16(17)24(25,26)27)14-10-30-31(11-14)4-5-32/h2-3,6,10-11,15,18-19,32H,4-5,7-9H2,1H3,(H2,29,33)(H,34,35)/t15-,18?,19+,22?,23+/m0/s1
InChIKeyYBKHLPQBWHTTNK-CZSYCKFYSA-N
XLogP1.60
TPSA185.60 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.55
LogP ≤ 51.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,4R)-1-(2-carbamoyl-2-cyanocyclopropyl)-4-[4-[1-(2-hydroxyethyl)pyrazol-4-yl]-2-(trifluoromethyl)phenyl]sulfonyl-2-methoxycyclopentane-1-carboxylic acid?
The IUPAC name of (1R,2R,4R)-1-(2-carbamoyl-2-cyanocyclopropyl)-4-[4-[1-(2-hydroxyethyl)pyrazol-4-yl]-2-(trifluoromethyl)phenyl]sulfonyl-2-methoxycyclopentane-1-carboxylic acid (CID 66918378) is (1R,2R,4R)-1-(2-carbamoyl-2-cyanocyclopropyl)-4-[4-[1-(2-hydroxyethyl)pyrazol-4-yl]-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-[1-(2-hydroxyethyl)pyrazol-4-yl]-2-(trifluoromethyl)phenyl]sulfonyl-2-methoxycyclopentane-1-carboxylic acid?
The canonical SMILES for (1R,2R,4R)-1-(2-carbamoyl-2-cyanocyclopropyl)-4-[4-[1-(2-hydroxyethyl)pyrazol-4-yl]-2-(trifluoromethyl)phenyl]sulfonyl-2-methoxycyclopentane-1-carboxylic acid is CO[C@@H]1C[C@H](S(=O)(=O)c2ccc(-c3cnn(CCO)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-[1-(2-hydroxyethyl)pyrazol-4-yl]-2-(trifluoromethyl)phenyl]sulfonyl-2-methoxycyclopentane-1-carboxylic acid?
The InChIKey is YBKHLPQBWHTTNK-CZSYCKFYSA-N. The full InChI is InChI=1S/C24H25F3N4O7S/c1-38-19-7-15(8-23(19,21(34)35)18-9-22(18,12-28)20(29)33)39(36,37)17-3-2-13(6-16(17)24(25,26)27)14-10-30-31(11-14)4-5-32/h2-3,6,10-11,15,18-19,32H,4-5,7-9H2,1H3,(H2,29,33)(H,34,35)/t15-,18?,19+,22?,23+/m0/s1.
What are the key properties of (1R,2R,4R)-1-(2-carbamoyl-2-cyanocyclopropyl)-4-[4-[1-(2-hydroxyethyl)pyrazol-4-yl]-2-(trifluoromethyl)phenyl]sulfonyl-2-methoxycyclopentane-1-carboxylic acid?
(1R,2R,4R)-1-(2-carbamoyl-2-cyanocyclopropyl)-4-[4-[1-(2-hydroxyethyl)pyrazol-4-yl]-2-(trifluoromethyl)phenyl]sulfonyl-2-methoxycyclopentane-1-carboxylic acid has a molecular weight of 570.55 g/mol, XLogP of 1.60, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4R)-1-(2-carbamoyl-2-cyanocyclopropyl)-4-[4-[1-(2-hydroxyethyl)pyrazol-4-yl]-2-(trifluoromethyl)phenyl]sulfonyl-2-methoxycyclopentane-1-carboxylic acid is sourced from PubChem (CID 66918378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).