(2S,4R)-1-[1-(4-chloro-2-fluorophenyl)cyclopropanecarbonyl]-4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide

C25H22Cl2FN3O4S — CID 51031171

IUPAC(2S,4R)-1-[1-(4-chloro-2-fluorophenyl)cyclopropanecarbonyl]-4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide
SMILESN#CC1(NC(=O)[C@@H]2C[C@@H](S(=O)(=O)c3ccccc3Cl)CN2C(=O)C2(c3ccc(Cl)cc3F)CC2)CC1
InChIInChI=1S/C25H22Cl2FN3O4S/c26-15-5-6-17(19(28)11-15)25(9-10-25)23(33)31-13-16(36(34,35)21-4-2-1-3-18(21)27)12-20(31)22(32)30-24(14-29)7-8-24/h1-6,11,16,20H,7-10,12-13H2,(H,30,32)/t16-,20+/m1/s1
InChIKeyQVGYSJCNSFMHHA-UZLBHIALSA-N
MW550.44 g/mol
LogP3.78
Rot. Bonds6

About (2S,4R)-1-[1-(4-chloro-2-fluorophenyl)cyclopropanecarbonyl]-4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide

(2S,4R)-1-[1-(4-chloro-2-fluorophenyl)cyclopropanecarbonyl]-4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide (PubChem CID 51031171) has the molecular formula C25H22Cl2FN3O4S and a molecular weight of 550.44 g/mol. Its IUPAC name is (2S,4R)-1-[1-(4-chloro-2-fluorophenyl)cyclopropanecarbonyl]-4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[1-(4-chloro-2-fluorophenyl)cyclopropanecarbonyl]-4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide
PubChem CID51031171
Molecular FormulaC25H22Cl2FN3O4S
Molecular Weight550.44 g/mol
Exact Mass549.07
IUPAC Name(2S,4R)-1-[1-(4-chloro-2-fluorophenyl)cyclopropanecarbonyl]-4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide
SMILESN#CC1(NC(=O)[C@@H]2C[C@@H](S(=O)(=O)c3ccccc3Cl)CN2C(=O)C2(c3ccc(Cl)cc3F)CC2)CC1
InChIInChI=1S/C25H22Cl2FN3O4S/c26-15-5-6-17(19(28)11-15)25(9-10-25)23(33)31-13-16(36(34,35)21-4-2-1-3-18(21)27)12-20(31)22(32)30-24(14-29)7-8-24/h1-6,11,16,20H,7-10,12-13H2,(H,30,32)/t16-,20+/m1/s1
InChIKeyQVGYSJCNSFMHHA-UZLBHIALSA-N
XLogP3.78
TPSA107.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.44
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S,4R)-4-(2-chloro-benzenesulfonyl)-1-cyclohexanecarbonyl-pyrrolidine-2-carboxylic acid (1-cyano-cyclopropyl)-amide
CID 59543629
(2S,4R)-1-benzoyl-4-(2-chloro-benzenesulfonyl)-pyrrolidine-2-carboxylic acid (1-cyano-cyclopropyl)-amide
CID 59543757
(2s,4r)-4-(2-Chlorophenyl)sulfonyl-1-[1-(4-Fluorophenyl)cyclopropyl]carbonyl-N-[1-(Iminomethyl)cyclopropyl]pyrrolidine-2-Carboxamide
CID 49866909
(4R)-4-[(2-chlorophenyl)sulfonyl]-N-[1-(iminomethyl)cyclopropyl]-1-({1-[4-(trifluoromethyl)phenyl]cyclopropyl}carbonyl)-L-prolinamide
CID 72199658
(2S,4R)-1-[1-(4-chlorophenyl)cyclopropanecarbonyl]-4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide
CID 46945615
(2S,4R)-1-[1-(4-bromophenyl)cyclopropanecarbonyl]-4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide
CID 51031462
(2S,4R)-4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)-1-[1-(4-iodophenyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide
CID 51031601
(2S,4R)-1-[1-(4-chlorophenyl)cyclopropanecarbonyl]-4-(2-chlorophenyl)sulfonyl-N-[(3S)-1-(cyclopropylamino)-1,2-dioxopentan-3-yl]pyrrolidine-2-carboxamide
CID 71556756
(2S,4R)-1-(1-(4-chlorophenyl)cyclopropanecarbonyl)-4-(2-chlorophenylsulfonyl)-N-((S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl)pyrrolidine-2-carboxamide
CID 71577128
(2S,4R)-1-[1-(4-chloro-2-fluorophenyl)cyclopropanecarbonyl]-4-(2-chlorophenyl)sulfonyl-N-[(3S)-1-(cyclopropylamino)-1,2-dioxopentan-3-yl]pyrrolidine-2-carboxamide
CID 71577129
(2S,4R)-1-[1-(4-bromo-2-fluorophenyl)cyclopropanecarbonyl]-4-(2-chlorophenyl)sulfonyl-N-[(3S)-1-(cyclopropylamino)-1,2-dioxopentan-3-yl]pyrrolidine-2-carboxamide
CID 71577215
(2S,4R)-4-(2-chlorophenyl)sulfonyl-N-[(3S)-1-(cyclopropylamino)-1,2-dioxopentan-3-yl]-1-[1-(4-iodophenyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide
CID 71577300

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[1-(4-chloro-2-fluorophenyl)cyclopropanecarbonyl]-4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[1-(4-chloro-2-fluorophenyl)cyclopropanecarbonyl]-4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide (CID 51031171) is (2S,4R)-1-[1-(4-chloro-2-fluorophenyl)cyclopropanecarbonyl]-4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-[1-(4-chloro-2-fluorophenyl)cyclopropanecarbonyl]-4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[1-(4-chloro-2-fluorophenyl)cyclopropanecarbonyl]-4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide is N#CC1(NC(=O)[C@@H]2C[C@@H](S(=O)(=O)c3ccccc3Cl)CN2C(=O)C2(c3ccc(Cl)cc3F)CC2)CC1.
What is the InChIKey of (2S,4R)-1-[1-(4-chloro-2-fluorophenyl)cyclopropanecarbonyl]-4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide?
The InChIKey is QVGYSJCNSFMHHA-UZLBHIALSA-N. The full InChI is InChI=1S/C25H22Cl2FN3O4S/c26-15-5-6-17(19(28)11-15)25(9-10-25)23(33)31-13-16(36(34,35)21-4-2-1-3-18(21)27)12-20(31)22(32)30-24(14-29)7-8-24/h1-6,11,16,20H,7-10,12-13H2,(H,30,32)/t16-,20+/m1/s1.
What are the key properties of (2S,4R)-1-[1-(4-chloro-2-fluorophenyl)cyclopropanecarbonyl]-4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide?
(2S,4R)-1-[1-(4-chloro-2-fluorophenyl)cyclopropanecarbonyl]-4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide has a molecular weight of 550.44 g/mol, XLogP of 3.78, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[1-(4-chloro-2-fluorophenyl)cyclopropanecarbonyl]-4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 51031171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).