(2S,4R)-1-[1-(4-carbamoylphenyl)cyclopropanecarbonyl]-4-[2-chloro-4-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide

C28H26ClF3N4O6S — CID 59543549

IUPAC(2S,4R)-1-[1-(4-carbamoylphenyl)cyclopropanecarbonyl]-4-[2-chloro-4-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide
SMILESN#CC1(NC(=O)[C@@H]2C[C@@H](S(=O)(=O)c3ccc(OCC(F)(F)F)cc3Cl)CN2C(=O)C2(c3ccc(C(N)=O)cc3)CC2)CC1
InChIInChI=1S/C28H26ClF3N4O6S/c29-20-11-18(42-15-28(30,31)32)5-6-22(20)43(40,41)19-12-21(24(38)35-26(14-33)7-8-26)36(13-19)25(39)27(9-10-27)17-3-1-16(2-4-17)23(34)37/h1-6,11,19,21H,7-10,12-13,15H2,(H2,34,37)(H,35,38)/t19-,21+/m1/s1
InChIKeyJUCYOTGQFDBMGU-CTNGQTDRSA-N
MW639.05 g/mol
LogP3.03
Rot. Bonds9

About (2S,4R)-1-[1-(4-carbamoylphenyl)cyclopropanecarbonyl]-4-[2-chloro-4-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide

(2S,4R)-1-[1-(4-carbamoylphenyl)cyclopropanecarbonyl]-4-[2-chloro-4-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide (PubChem CID 59543549) has the molecular formula C28H26ClF3N4O6S and a molecular weight of 639.05 g/mol. Its IUPAC name is (2S,4R)-1-[1-(4-carbamoylphenyl)cyclopropanecarbonyl]-4-[2-chloro-4-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[1-(4-carbamoylphenyl)cyclopropanecarbonyl]-4-[2-chloro-4-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide
PubChem CID59543549
Molecular FormulaC28H26ClF3N4O6S
Molecular Weight639.05 g/mol
Exact Mass638.12
IUPAC Name(2S,4R)-1-[1-(4-carbamoylphenyl)cyclopropanecarbonyl]-4-[2-chloro-4-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide
SMILESN#CC1(NC(=O)[C@@H]2C[C@@H](S(=O)(=O)c3ccc(OCC(F)(F)F)cc3Cl)CN2C(=O)C2(c3ccc(C(N)=O)cc3)CC2)CC1
InChIInChI=1S/C28H26ClF3N4O6S/c29-20-11-18(42-15-28(30,31)32)5-6-22(20)43(40,41)19-12-21(24(38)35-26(14-33)7-8-26)36(13-19)25(39)27(9-10-27)17-3-1-16(2-4-17)23(34)37/h1-6,11,19,21H,7-10,12-13,15H2,(H2,34,37)(H,35,38)/t19-,21+/m1/s1
InChIKeyJUCYOTGQFDBMGU-CTNGQTDRSA-N
XLogP3.03
TPSA159.66 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500639.05
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (2S,4R)-1-[1-(4-carbamoylphenyl)cyclopropanecarbonyl]-4-[2-chloro-4-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[1-(4-carbamoylphenyl)cyclopropanecarbonyl]-4-[2-chloro-4-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide?
The IUPAC name of (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) is (2S,4R)-1-[1-(4-carbamoylphenyl)cyclopropanecarbonyl]-4-[2-chloro-4-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-[1-(4-carbamoylphenyl)cyclopropanecarbonyl]-4-[2-chloro-4-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[1-(4-carbamoylphenyl)cyclopropanecarbonyl]-4-[2-chloro-4-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide is N#CC1(NC(=O)[C@@H]2C[C@@H](S(=O)(=O)c3ccc(OCC(F)(F)F)cc3Cl)CN2C(=O)C2(c3ccc(C(N)=O)cc3)CC2)CC1.
What is the InChIKey of (2S,4R)-1-[1-(4-carbamoylphenyl)cyclopropanecarbonyl]-4-[2-chloro-4-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide?
The InChIKey is JUCYOTGQFDBMGU-CTNGQTDRSA-N. The full InChI is InChI=1S/C28H26ClF3N4O6S/c29-20-11-18(42-15-28(30,31)32)5-6-22(20)43(40,41)19-12-21(24(38)35-26(14-33)7-8-26)36(13-19)25(39)27(9-10-27)17-3-1-16(2-4-17)23(34)37/h1-6,11,19,21H,7-10,12-13,15H2,(H2,34,37)(H,35,38)/t19-,21+/m1/s1.
What are the key properties of (2S,4R)-1-[1-(4-carbamoylphenyl)cyclopropanecarbonyl]-4-[2-chloro-4-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide?
(2S,4R)-1-[1-(4-carbamoylphenyl)cyclopropanecarbonyl]-4-[2-chloro-4-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide has a molecular weight of 639.05 g/mol, XLogP of 3.03, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[1-(4-carbamoylphenyl)cyclopropanecarbonyl]-4-[2-chloro-4-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 59543549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).