(2S,4R)-4-(2-chloro-4-fluorophenyl)sulfonyl-N-(1-cyanocyclopropyl)-1-(1-piperidin-1-ylcyclopropanecarbonyl)pyrrolidine-2-carboxamide

C24H28ClFN4O4S — CID 71711358

IUPAC(2S,4R)-4-(2-chloro-4-fluorophenyl)sulfonyl-N-(1-cyanocyclopropyl)-1-(1-piperidin-1-ylcyclopropanecarbonyl)pyrrolidine-2-carboxamide
SMILESN#CC1(NC(=O)[C@@H]2C[C@@H](S(=O)(=O)c3ccc(F)cc3Cl)CN2C(=O)C2(N3CCCCC3)CC2)CC1
InChIInChI=1S/C24H28ClFN4O4S/c25-18-12-16(26)4-5-20(18)35(33,34)17-13-19(21(31)28-23(15-27)6-7-23)30(14-17)22(32)24(8-9-24)29-10-2-1-3-11-29/h4-5,12,17,19H,1-3,6-11,13-14H2,(H,28,31)/t17-,19+/m1/s1
InChIKeyYWMFQKGSABOYLQ-MJGOQNOKSA-N
MW523.03 g/mol
LogP2.41
Rot. Bonds6

About (2S,4R)-4-(2-chloro-4-fluorophenyl)sulfonyl-N-(1-cyanocyclopropyl)-1-(1-piperidin-1-ylcyclopropanecarbonyl)pyrrolidine-2-carboxamide

(2S,4R)-4-(2-chloro-4-fluorophenyl)sulfonyl-N-(1-cyanocyclopropyl)-1-(1-piperidin-1-ylcyclopropanecarbonyl)pyrrolidine-2-carboxamide (PubChem CID 71711358) has the molecular formula C24H28ClFN4O4S and a molecular weight of 523.03 g/mol. Its IUPAC name is (2S,4R)-4-(2-chloro-4-fluorophenyl)sulfonyl-N-(1-cyanocyclopropyl)-1-(1-piperidin-1-ylcyclopropanecarbonyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-4-(2-chloro-4-fluorophenyl)sulfonyl-N-(1-cyanocyclopropyl)-1-(1-piperidin-1-ylcyclopropanecarbonyl)pyrrolidine-2-carboxamide
PubChem CID71711358
Molecular FormulaC24H28ClFN4O4S
Molecular Weight523.03 g/mol
Exact Mass522.15
IUPAC Name(2S,4R)-4-(2-chloro-4-fluorophenyl)sulfonyl-N-(1-cyanocyclopropyl)-1-(1-piperidin-1-ylcyclopropanecarbonyl)pyrrolidine-2-carboxamide
SMILESN#CC1(NC(=O)[C@@H]2C[C@@H](S(=O)(=O)c3ccc(F)cc3Cl)CN2C(=O)C2(N3CCCCC3)CC2)CC1
InChIInChI=1S/C24H28ClFN4O4S/c25-18-12-16(26)4-5-20(18)35(33,34)17-13-19(21(31)28-23(15-27)6-7-23)30(14-17)22(32)24(8-9-24)29-10-2-1-3-11-29/h4-5,12,17,19H,1-3,6-11,13-14H2,(H,28,31)/t17-,19+/m1/s1
InChIKeyYWMFQKGSABOYLQ-MJGOQNOKSA-N
XLogP2.41
TPSA110.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.03
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2S,4R)-1-acetyl-4-(2-chloro-benzenesulfonyl)-pyrrolidine-2-carboxylic acid (1-cyano-cyclopropyl)-amide
CID 46947220
(2S,4R)-4-(2-chloro-benzenesulfonyl)-1-cyclohexanecarbonyl-pyrrolidine-2-carboxylic acid (1-cyano-cyclopropyl)-amide
CID 59543629
(2S,4R)-1-[1-(4-chloro-2-fluorophenyl)cyclopropanecarbonyl]-4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide
CID 51031171
(2S,4R)-4-(2-chlorophenylsulfonyl)-N-(1-cyanocyclopropyl)-1-(1-thiomorpholinocyclopropanecarbonyl)pyrrolidine-2-carboxamide
CID 71664742
(2S,4R)-4-(2-chlorophenylsulfonyl)-N-(1-cyanocyclopropyl)-1-(1-(3-methylpiperidin-1-yl)cyclopropanecarbonyl)pyrrolidine-2-carboxamide
CID 71711168
(2S,4R)-4-(2-chlorophenylsulfonyl)-N-(1-cyanocyclopropyl)-1-(1-(4-methylpiperidin-1-yl)cyclopropanecarbonyl)pyrrolidine-2-carboxamide
CID 71711296
(2S,4R)-4-(2-chlorophenylsulfonyl)-N-(1-cyanocyclopropyl)-1-(1-morpholinocyclopropanecarbonyl)pyrrolidine-2-carboxamide
CID 71711297
(2S,4R)-1-[1-(azepan-1-yl)cyclopropanecarbonyl]-4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide
CID 71711298
(2S,4R)-4-(2-chlorophenylsulfonyl)-N-(1-cyanocyclopropyl)-1-(1-(2-methylpiperidin-1-yl)cyclopropanecarbonyl)pyrrolidine-2-carboxamide
CID 71711299
(2S,4R)-4-(3-chlorophenylsulfonyl)-N-(1-cyanocyclopropyl)-1-(1-(piperidin-1-yl)cyclopropanecarbonyl)pyrrolidine-2-carboxamide
CID 71711359
(2S,4R)-4-(4-chlorophenylsulfonyl)-N-(1-cyanocyclopropyl)-1-(1-(piperidin-1-yl)cyclopropanecarbonyl)pyrrolidine-2-carboxamide
CID 71711417
(2S,4R)-4-(2-chlorophenylsulfonyl)-N-(1-cyanocyclopropyl)-1-(1-(4,4-difluorocyclohexyl)azetidine-2-carbonyl)pyrrolidine-2-carboxamide
CID 71711903

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-(2-chloro-4-fluorophenyl)sulfonyl-N-(1-cyanocyclopropyl)-1-(1-piperidin-1-ylcyclopropanecarbonyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-4-(2-chloro-4-fluorophenyl)sulfonyl-N-(1-cyanocyclopropyl)-1-(1-piperidin-1-ylcyclopropanecarbonyl)pyrrolidine-2-carboxamide (CID 71711358) is (2S,4R)-4-(2-chloro-4-fluorophenyl)sulfonyl-N-(1-cyanocyclopropyl)-1-(1-piperidin-1-ylcyclopropanecarbonyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-4-(2-chloro-4-fluorophenyl)sulfonyl-N-(1-cyanocyclopropyl)-1-(1-piperidin-1-ylcyclopropanecarbonyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-4-(2-chloro-4-fluorophenyl)sulfonyl-N-(1-cyanocyclopropyl)-1-(1-piperidin-1-ylcyclopropanecarbonyl)pyrrolidine-2-carboxamide is N#CC1(NC(=O)[C@@H]2C[C@@H](S(=O)(=O)c3ccc(F)cc3Cl)CN2C(=O)C2(N3CCCCC3)CC2)CC1.
What is the InChIKey of (2S,4R)-4-(2-chloro-4-fluorophenyl)sulfonyl-N-(1-cyanocyclopropyl)-1-(1-piperidin-1-ylcyclopropanecarbonyl)pyrrolidine-2-carboxamide?
The InChIKey is YWMFQKGSABOYLQ-MJGOQNOKSA-N. The full InChI is InChI=1S/C24H28ClFN4O4S/c25-18-12-16(26)4-5-20(18)35(33,34)17-13-19(21(31)28-23(15-27)6-7-23)30(14-17)22(32)24(8-9-24)29-10-2-1-3-11-29/h4-5,12,17,19H,1-3,6-11,13-14H2,(H,28,31)/t17-,19+/m1/s1.
What are the key properties of (2S,4R)-4-(2-chloro-4-fluorophenyl)sulfonyl-N-(1-cyanocyclopropyl)-1-(1-piperidin-1-ylcyclopropanecarbonyl)pyrrolidine-2-carboxamide?
(2S,4R)-4-(2-chloro-4-fluorophenyl)sulfonyl-N-(1-cyanocyclopropyl)-1-(1-piperidin-1-ylcyclopropanecarbonyl)pyrrolidine-2-carboxamide has a molecular weight of 523.03 g/mol, XLogP of 2.41, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-(2-chloro-4-fluorophenyl)sulfonyl-N-(1-cyanocyclopropyl)-1-(1-piperidin-1-ylcyclopropanecarbonyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 71711358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).