(1R,2R,4R)-1-(2-carbamoyl-2-cyanocyclopropyl)-4-(2-chloro-4-pyrazol-1-ylphenyl)sulfonyl-2-(3,3-difluoroazetidine-1-carbonyl)cyclopentane-1-carboxylic acid

C24H22ClF2N5O6S — CID 66918717

IUPAC(1R,2R,4R)-1-(2-carbamoyl-2-cyanocyclopropyl)-4-(2-chloro-4-pyrazol-1-ylphenyl)sulfonyl-2-(3,3-difluoroazetidine-1-carbonyl)cyclopentane-1-carboxylic acid
SMILESN#CC1(C(N)=O)CC1[C@]1(C(=O)O)C[C@H](S(=O)(=O)c2ccc(-n3cccn3)cc2Cl)C[C@H]1C(=O)N1CC(F)(F)C1
InChIInChI=1S/C24H22ClF2N5O6S/c25-16-6-13(32-5-1-4-30-32)2-3-17(16)39(37,38)14-7-15(19(33)31-11-23(26,27)12-31)24(8-14,21(35)36)18-9-22(18,10-28)20(29)34/h1-6,14-15,18H,7-9,11-12H2,(H2,29,34)(H,35,36)/t14-,15+,18?,22?,24+/m1/s1
InChIKeyUOTCVKZJRBQCKR-IAJXIJJCSA-N
MW581.99 g/mol
LogP1.64
Rot. Bonds7

About (1R,2R,4R)-1-(2-carbamoyl-2-cyanocyclopropyl)-4-(2-chloro-4-pyrazol-1-ylphenyl)sulfonyl-2-(3,3-difluoroazetidine-1-carbonyl)cyclopentane-1-carboxylic acid

(1R,2R,4R)-1-(2-carbamoyl-2-cyanocyclopropyl)-4-(2-chloro-4-pyrazol-1-ylphenyl)sulfonyl-2-(3,3-difluoroazetidine-1-carbonyl)cyclopentane-1-carboxylic acid (PubChem CID 66918717) has the molecular formula C24H22ClF2N5O6S and a molecular weight of 581.99 g/mol. Its IUPAC name is (1R,2R,4R)-1-(2-carbamoyl-2-cyanocyclopropyl)-4-(2-chloro-4-pyrazol-1-ylphenyl)sulfonyl-2-(3,3-difluoroazetidine-1-carbonyl)cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name(1R,2R,4R)-1-(2-carbamoyl-2-cyanocyclopropyl)-4-(2-chloro-4-pyrazol-1-ylphenyl)sulfonyl-2-(3,3-difluoroazetidine-1-carbonyl)cyclopentane-1-carboxylic acid
PubChem CID66918717
Molecular FormulaC24H22ClF2N5O6S
Molecular Weight581.99 g/mol
Exact Mass581.09
IUPAC Name(1R,2R,4R)-1-(2-carbamoyl-2-cyanocyclopropyl)-4-(2-chloro-4-pyrazol-1-ylphenyl)sulfonyl-2-(3,3-difluoroazetidine-1-carbonyl)cyclopentane-1-carboxylic acid
SMILESN#CC1(C(N)=O)CC1[C@]1(C(=O)O)C[C@H](S(=O)(=O)c2ccc(-n3cccn3)cc2Cl)C[C@H]1C(=O)N1CC(F)(F)C1
InChIInChI=1S/C24H22ClF2N5O6S/c25-16-6-13(32-5-1-4-30-32)2-3-17(16)39(37,38)14-7-15(19(33)31-11-23(26,27)12-31)24(8-14,21(35)36)18-9-22(18,10-28)20(29)34/h1-6,14-15,18H,7-9,11-12H2,(H2,29,34)(H,35,36)/t14-,15+,18?,22?,24+/m1/s1
InChIKeyUOTCVKZJRBQCKR-IAJXIJJCSA-N
XLogP1.64
TPSA176.45 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.99
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,4R)-1-(2-carbamoyl-2-cyanocyclopropyl)-4-(2-chloro-4-pyrazol-1-ylphenyl)sulfonyl-2-(3,3-difluoroazetidine-1-carbonyl)cyclopentane-1-carboxylic acid?
The IUPAC name of (1R,2R,4R)-1-(2-carbamoyl-2-cyanocyclopropyl)-4-(2-chloro-4-pyrazol-1-ylphenyl)sulfonyl-2-(3,3-difluoroazetidine-1-carbonyl)cyclopentane-1-carboxylic acid (CID 66918717) is (1R,2R,4R)-1-(2-carbamoyl-2-cyanocyclopropyl)-4-(2-chloro-4-pyrazol-1-ylphenyl)sulfonyl-2-(3,3-difluoroazetidine-1-carbonyl)cyclopentane-1-carboxylic acid.
What is the SMILES notation for (1R,2R,4R)-1-(2-carbamoyl-2-cyanocyclopropyl)-4-(2-chloro-4-pyrazol-1-ylphenyl)sulfonyl-2-(3,3-difluoroazetidine-1-carbonyl)cyclopentane-1-carboxylic acid?
The canonical SMILES for (1R,2R,4R)-1-(2-carbamoyl-2-cyanocyclopropyl)-4-(2-chloro-4-pyrazol-1-ylphenyl)sulfonyl-2-(3,3-difluoroazetidine-1-carbonyl)cyclopentane-1-carboxylic acid is N#CC1(C(N)=O)CC1[C@]1(C(=O)O)C[C@H](S(=O)(=O)c2ccc(-n3cccn3)cc2Cl)C[C@H]1C(=O)N1CC(F)(F)C1.
What is the InChIKey of (1R,2R,4R)-1-(2-carbamoyl-2-cyanocyclopropyl)-4-(2-chloro-4-pyrazol-1-ylphenyl)sulfonyl-2-(3,3-difluoroazetidine-1-carbonyl)cyclopentane-1-carboxylic acid?
The InChIKey is UOTCVKZJRBQCKR-IAJXIJJCSA-N. The full InChI is InChI=1S/C24H22ClF2N5O6S/c25-16-6-13(32-5-1-4-30-32)2-3-17(16)39(37,38)14-7-15(19(33)31-11-23(26,27)12-31)24(8-14,21(35)36)18-9-22(18,10-28)20(29)34/h1-6,14-15,18H,7-9,11-12H2,(H2,29,34)(H,35,36)/t14-,15+,18?,22?,24+/m1/s1.
What are the key properties of (1R,2R,4R)-1-(2-carbamoyl-2-cyanocyclopropyl)-4-(2-chloro-4-pyrazol-1-ylphenyl)sulfonyl-2-(3,3-difluoroazetidine-1-carbonyl)cyclopentane-1-carboxylic acid?
(1R,2R,4R)-1-(2-carbamoyl-2-cyanocyclopropyl)-4-(2-chloro-4-pyrazol-1-ylphenyl)sulfonyl-2-(3,3-difluoroazetidine-1-carbonyl)cyclopentane-1-carboxylic acid has a molecular weight of 581.99 g/mol, XLogP of 1.64, 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)-4-(2-chloro-4-pyrazol-1-ylphenyl)sulfonyl-2-(3,3-difluoroazetidine-1-carbonyl)cyclopentane-1-carboxylic acid is sourced from PubChem (CID 66918717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).