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

C26H23ClF3N3O5S — CID 59543630

IUPAC(2S,4R)-4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)-1-[1-[4-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]pyrrolidine-2-carboxamide
SMILESN#CC1(NC(=O)[C@@H]2C[C@@H](S(=O)(=O)c3ccccc3Cl)CN2C(=O)C2(c3ccc(OC(F)(F)F)cc3)CC2)CC1
InChIInChI=1S/C26H23ClF3N3O5S/c27-19-3-1-2-4-21(19)39(36,37)18-13-20(22(34)32-24(15-31)9-10-24)33(14-18)23(35)25(11-12-25)16-5-7-17(8-6-16)38-26(28,29)30/h1-8,18,20H,9-14H2,(H,32,34)/t18-,20+/m1/s1
InChIKeyQYWBYOUPJJHDLF-QUCCMNQESA-N
MW582.00 g/mol
LogP3.89
Rot. Bonds7

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

(2S,4R)-4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)-1-[1-[4-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]pyrrolidine-2-carboxamide (PubChem CID 59543630) has the molecular formula C26H23ClF3N3O5S and a molecular weight of 582.00 g/mol. Its IUPAC name is (2S,4R)-4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)-1-[1-[4-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)-1-[1-[4-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]pyrrolidine-2-carboxamide
PubChem CID59543630
Molecular FormulaC26H23ClF3N3O5S
Molecular Weight582.00 g/mol
Exact Mass581.10
IUPAC Name(2S,4R)-4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)-1-[1-[4-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]pyrrolidine-2-carboxamide
SMILESN#CC1(NC(=O)[C@@H]2C[C@@H](S(=O)(=O)c3ccccc3Cl)CN2C(=O)C2(c3ccc(OC(F)(F)F)cc3)CC2)CC1
InChIInChI=1S/C26H23ClF3N3O5S/c27-19-3-1-2-4-21(19)39(36,37)18-13-20(22(34)32-24(15-31)9-10-24)33(14-18)23(35)25(11-12-25)16-5-7-17(8-6-16)38-26(28,29)30/h1-8,18,20H,9-14H2,(H,32,34)/t18-,20+/m1/s1
InChIKeyQYWBYOUPJJHDLF-QUCCMNQESA-N
XLogP3.89
TPSA116.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.00
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

US10689339, Example 4
CID 130366305
(2S,4R)-4-(2-chloro-4-((S)-1,1,1-trifluoropropan-2-yloxy)phenylsulfonyl)-1-(1-(4-chlorophenyl)cyclopropanecarbonyl)-N-((S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl)pyrrolidine-2-carboxamide
CID 71576892
(2S,4R)-1-[1-(4-chlorophenyl)cyclopropanecarbonyl]-4-[2-chloro-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]sulfonyl-N-[(3S)-1-(cyclopropylamino)-1,2-dioxopentan-3-yl]pyrrolidine-2-carboxamide
CID 71577811
US10689339, Example 22
CID 130382250
US10689339, Example 20
CID 130382325
(2S,4R)-1-[1-(3-chlorophenyl)cyclopropanecarbonyl]-4-[2-chloro-4-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide
CID 59543468
(2S,4R)-4-[2-chloro-4-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-N-(1-cyanocyclopropyl)-1-(2-phenylcyclopropanecarbonyl)pyrrolidine-2-carboxamide
CID 59543480
(2S,4R)-4-[2-chloro-4-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-N-(1-cyanocyclopropyl)-1-(3-phenyloxane-4-carbonyl)pyrrolidine-2-carboxamide
CID 59543506
(2S,4R)-1-[1-(4-chlorophenyl)cyclohexanecarbonyl]-4-[2-chloro-4-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide
CID 59543525
(2S,4R)-4-[2-chloro-4-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-N-(1-cyanocyclopropyl)-1-[1-(3,4-dichlorophenyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide
CID 59543530
(2S,4R)-1-[2-(4-chlorophenyl)acetyl]-4-[2-chloro-4-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide
CID 59543535
(2S,4R)-1-[1-(4-carbamoylphenyl)cyclopropanecarbonyl]-4-[2-chloro-4-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide
CID 59543549

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)-1-[1-[4-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)-1-[1-[4-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]pyrrolidine-2-carboxamide (CID 59543630) is (2S,4R)-4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)-1-[1-[4-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)-1-[1-[4-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)-1-[1-[4-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]pyrrolidine-2-carboxamide is N#CC1(NC(=O)[C@@H]2C[C@@H](S(=O)(=O)c3ccccc3Cl)CN2C(=O)C2(c3ccc(OC(F)(F)F)cc3)CC2)CC1.
What is the InChIKey of (2S,4R)-4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)-1-[1-[4-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]pyrrolidine-2-carboxamide?
The InChIKey is QYWBYOUPJJHDLF-QUCCMNQESA-N. The full InChI is InChI=1S/C26H23ClF3N3O5S/c27-19-3-1-2-4-21(19)39(36,37)18-13-20(22(34)32-24(15-31)9-10-24)33(14-18)23(35)25(11-12-25)16-5-7-17(8-6-16)38-26(28,29)30/h1-8,18,20H,9-14H2,(H,32,34)/t18-,20+/m1/s1.
What are the key properties of (2S,4R)-4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)-1-[1-[4-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]pyrrolidine-2-carboxamide?
(2S,4R)-4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)-1-[1-[4-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]pyrrolidine-2-carboxamide has a molecular weight of 582.00 g/mol, XLogP of 3.89, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)-1-[1-[4-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 59543630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).