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

C28H28F3N3O5S — CID 130366531

IUPAC(2S,4R)-N-(1-cyanocyclopropyl)-4-[4-(2-ethoxyphenyl)phenyl]sulfonyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide
SMILESCCOc1ccccc1-c1ccc(S(=O)(=O)[C@@H]2C[C@@H](C(=O)NC3(C#N)CC3)N(C(=O)C3(C(F)(F)F)CC3)C2)cc1
InChIInChI=1S/C28H28F3N3O5S/c1-2-39-23-6-4-3-5-21(23)18-7-9-19(10-8-18)40(37,38)20-15-22(24(35)33-26(17-32)11-12-26)34(16-20)25(36)27(13-14-27)28(29,30)31/h3-10,20,22H,2,11-16H2,1H3,(H,33,35)/t20-,22+/m1/s1
InChIKeyJALHWXLONVQBJR-IRLDBZIGSA-N
MW575.61 g/mol
LogP4.01
Rot. Bonds8

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

(2S,4R)-N-(1-cyanocyclopropyl)-4-[4-(2-ethoxyphenyl)phenyl]sulfonyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide (PubChem CID 130366531) has the molecular formula C28H28F3N3O5S and a molecular weight of 575.61 g/mol. Its IUPAC name is (2S,4R)-N-(1-cyanocyclopropyl)-4-[4-(2-ethoxyphenyl)phenyl]sulfonyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-N-(1-cyanocyclopropyl)-4-[4-(2-ethoxyphenyl)phenyl]sulfonyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide
PubChem CID130366531
Molecular FormulaC28H28F3N3O5S
Molecular Weight575.61 g/mol
Exact Mass575.17
IUPAC Name(2S,4R)-N-(1-cyanocyclopropyl)-4-[4-(2-ethoxyphenyl)phenyl]sulfonyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide
SMILESCCOc1ccccc1-c1ccc(S(=O)(=O)[C@@H]2C[C@@H](C(=O)NC3(C#N)CC3)N(C(=O)C3(C(F)(F)F)CC3)C2)cc1
InChIInChI=1S/C28H28F3N3O5S/c1-2-39-23-6-4-3-5-21(23)18-7-9-19(10-8-18)40(37,38)20-15-22(24(35)33-26(17-32)11-12-26)34(16-20)25(36)27(13-14-27)28(29,30)31/h3-10,20,22H,2,11-16H2,1H3,(H,33,35)/t20-,22+/m1/s1
InChIKeyJALHWXLONVQBJR-IRLDBZIGSA-N
XLogP4.01
TPSA116.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.61
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

US10689339, Example 7
CID 130366169
US10689339, Example 5
CID 130366243
US10689339, Example 4
CID 130366305
US10689339, Example 6
CID 130366195
US10689339, Example 40
CID 130366578
US10689339, Example 22
CID 130382250
US10689339, Example 20
CID 130382325
US10689339, Example 42
CID 130382412
(2S,4R)-N-[1-[amino(sulfanyl)methyl]cyclopropyl]-1-(1-methylcyclopropanecarbonyl)-4-[4-(2,2,2-trifluoroethoxy)-2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide
CID 74627693
(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)-N-(1-cyanocyclopropyl)-1-[1-(hydroxymethyl)cyclopropanecarbonyl]-4-[4-(2,2,2-trifluoroethoxy)-2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide
CID 59543496
tert-butyl (2S,4R)-2-[(1-cyanocyclopropyl)carbamoyl]-4-[4-(2,2,2-trifluoroethoxy)-2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-1-carboxylate
CID 59543554

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N-(1-cyanocyclopropyl)-4-[4-(2-ethoxyphenyl)phenyl]sulfonyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-N-(1-cyanocyclopropyl)-4-[4-(2-ethoxyphenyl)phenyl]sulfonyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide (CID 130366531) is (2S,4R)-N-(1-cyanocyclopropyl)-4-[4-(2-ethoxyphenyl)phenyl]sulfonyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-N-(1-cyanocyclopropyl)-4-[4-(2-ethoxyphenyl)phenyl]sulfonyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-N-(1-cyanocyclopropyl)-4-[4-(2-ethoxyphenyl)phenyl]sulfonyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide is CCOc1ccccc1-c1ccc(S(=O)(=O)[C@@H]2C[C@@H](C(=O)NC3(C#N)CC3)N(C(=O)C3(C(F)(F)F)CC3)C2)cc1.
What is the InChIKey of (2S,4R)-N-(1-cyanocyclopropyl)-4-[4-(2-ethoxyphenyl)phenyl]sulfonyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide?
The InChIKey is JALHWXLONVQBJR-IRLDBZIGSA-N. The full InChI is InChI=1S/C28H28F3N3O5S/c1-2-39-23-6-4-3-5-21(23)18-7-9-19(10-8-18)40(37,38)20-15-22(24(35)33-26(17-32)11-12-26)34(16-20)25(36)27(13-14-27)28(29,30)31/h3-10,20,22H,2,11-16H2,1H3,(H,33,35)/t20-,22+/m1/s1.
What are the key properties of (2S,4R)-N-(1-cyanocyclopropyl)-4-[4-(2-ethoxyphenyl)phenyl]sulfonyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide?
(2S,4R)-N-(1-cyanocyclopropyl)-4-[4-(2-ethoxyphenyl)phenyl]sulfonyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide has a molecular weight of 575.61 g/mol, XLogP of 4.01, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-N-(1-cyanocyclopropyl)-4-[4-(2-ethoxyphenyl)phenyl]sulfonyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 130366531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).