(2S,4R)-N-(1-cyanocyclopropyl)-4-[4-(2-ethoxy-4,5-difluorophenyl)-2-methylphenyl]sulfonyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide

C29H28F5N3O5S — CID 130382412

IUPAC(2S,4R)-N-(1-cyanocyclopropyl)-4-[4-(2-ethoxy-4,5-difluorophenyl)-2-methylphenyl]sulfonyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide
SMILESCCOc1cc(F)c(F)cc1-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)c(C)c1
InChIInChI=1S/C29H28F5N3O5S/c1-3-42-23-13-21(31)20(30)12-19(23)17-4-5-24(16(2)10-17)43(40,41)18-11-22(25(38)36-27(15-35)6-7-27)37(14-18)26(39)28(8-9-28)29(32,33)34/h4-5,10,12-13,18,22H,3,6-9,11,14H2,1-2H3,(H,36,38)/t18-,22+/m1/s1
InChIKeyALZBMFQWRQXLII-GCJKJVERSA-N
MW625.62 g/mol
LogP4.60
Rot. Bonds8

About (2S,4R)-N-(1-cyanocyclopropyl)-4-[4-(2-ethoxy-4,5-difluorophenyl)-2-methylphenyl]sulfonyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide

(2S,4R)-N-(1-cyanocyclopropyl)-4-[4-(2-ethoxy-4,5-difluorophenyl)-2-methylphenyl]sulfonyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide (PubChem CID 130382412) has the molecular formula C29H28F5N3O5S and a molecular weight of 625.62 g/mol. Its IUPAC name is (2S,4R)-N-(1-cyanocyclopropyl)-4-[4-(2-ethoxy-4,5-difluorophenyl)-2-methylphenyl]sulfonyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-N-(1-cyanocyclopropyl)-4-[4-(2-ethoxy-4,5-difluorophenyl)-2-methylphenyl]sulfonyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide
PubChem CID130382412
Molecular FormulaC29H28F5N3O5S
Molecular Weight625.62 g/mol
Exact Mass625.17
IUPAC Name(2S,4R)-N-(1-cyanocyclopropyl)-4-[4-(2-ethoxy-4,5-difluorophenyl)-2-methylphenyl]sulfonyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide
SMILESCCOc1cc(F)c(F)cc1-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)c(C)c1
InChIInChI=1S/C29H28F5N3O5S/c1-3-42-23-13-21(31)20(30)12-19(23)17-4-5-24(16(2)10-17)43(40,41)18-11-22(25(38)36-27(15-35)6-7-27)37(14-18)26(39)28(8-9-28)29(32,33)34/h4-5,10,12-13,18,22H,3,6-9,11,14H2,1-2H3,(H,36,38)/t18-,22+/m1/s1
InChIKeyALZBMFQWRQXLII-GCJKJVERSA-N
XLogP4.60
TPSA116.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500625.62
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2S,4R)-N-(1-cyanocyclopropyl)-4-[4-(2-ethoxy-4,5-difluorophenyl)-2-methylphenyl]sulfonyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide with MolForge

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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 38
CID 130366531
US10689339, Example 40
CID 130366578
US10689339, Example 22
CID 130382250
US10689339, Example 20
CID 130382325
US10689339, Example 45
CID 130382381
(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
(4R)-N-{1-[(E)-iminomethyl]cyclopropyl}-1-[(1-methylcyclopropyl)carbonyl]-4-{[4-(2,2,2-trifluoroethoxy)-2-(trifluoromethyl)phenyl]sulfonyl}-L-prolinamide
CID 137348740
(2S,4R)-N-(1-cyanocyclopropyl)-1-[1-(hydroxymethyl)cyclopropanecarbonyl]-4-[4-(2,2,2-trifluoroethoxy)-2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide
CID 59543496

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N-(1-cyanocyclopropyl)-4-[4-(2-ethoxy-4,5-difluorophenyl)-2-methylphenyl]sulfonyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-N-(1-cyanocyclopropyl)-4-[4-(2-ethoxy-4,5-difluorophenyl)-2-methylphenyl]sulfonyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide (CID 130382412) is (2S,4R)-N-(1-cyanocyclopropyl)-4-[4-(2-ethoxy-4,5-difluorophenyl)-2-methylphenyl]sulfonyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-N-(1-cyanocyclopropyl)-4-[4-(2-ethoxy-4,5-difluorophenyl)-2-methylphenyl]sulfonyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-N-(1-cyanocyclopropyl)-4-[4-(2-ethoxy-4,5-difluorophenyl)-2-methylphenyl]sulfonyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide is CCOc1cc(F)c(F)cc1-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)c(C)c1.
What is the InChIKey of (2S,4R)-N-(1-cyanocyclopropyl)-4-[4-(2-ethoxy-4,5-difluorophenyl)-2-methylphenyl]sulfonyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide?
The InChIKey is ALZBMFQWRQXLII-GCJKJVERSA-N. The full InChI is InChI=1S/C29H28F5N3O5S/c1-3-42-23-13-21(31)20(30)12-19(23)17-4-5-24(16(2)10-17)43(40,41)18-11-22(25(38)36-27(15-35)6-7-27)37(14-18)26(39)28(8-9-28)29(32,33)34/h4-5,10,12-13,18,22H,3,6-9,11,14H2,1-2H3,(H,36,38)/t18-,22+/m1/s1.
What are the key properties of (2S,4R)-N-(1-cyanocyclopropyl)-4-[4-(2-ethoxy-4,5-difluorophenyl)-2-methylphenyl]sulfonyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide?
(2S,4R)-N-(1-cyanocyclopropyl)-4-[4-(2-ethoxy-4,5-difluorophenyl)-2-methylphenyl]sulfonyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide has a molecular weight of 625.62 g/mol, XLogP of 4.60, 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-ethoxy-4,5-difluorophenyl)-2-methylphenyl]sulfonyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 130382412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).