(2S,4R)-N-(1-cyanocyclopropyl)-1-(1-methylcyclopropanecarbonyl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide

C21H22F3N3O4S — CID 59543501

IUPAC(2S,4R)-N-(1-cyanocyclopropyl)-1-(1-methylcyclopropanecarbonyl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide
SMILESCC1(C(=O)N2C[C@H](S(=O)(=O)c3ccccc3C(F)(F)F)C[C@H]2C(=O)NC2(C#N)CC2)CC1
InChIInChI=1S/C21H22F3N3O4S/c1-19(6-7-19)18(29)27-11-13(10-15(27)17(28)26-20(12-25)8-9-20)32(30,31)16-5-3-2-4-14(16)21(22,23)24/h2-5,13,15H,6-11H2,1H3,(H,26,28)/t13-,15+/m1/s1
InChIKeyDURXBXOHDRWFKW-HIFRSBDPSA-N
MW469.49 g/mol
LogP2.42
Rot. Bonds5

About (2S,4R)-N-(1-cyanocyclopropyl)-1-(1-methylcyclopropanecarbonyl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide

(2S,4R)-N-(1-cyanocyclopropyl)-1-(1-methylcyclopropanecarbonyl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide (PubChem CID 59543501) has the molecular formula C21H22F3N3O4S and a molecular weight of 469.49 g/mol. Its IUPAC name is (2S,4R)-N-(1-cyanocyclopropyl)-1-(1-methylcyclopropanecarbonyl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-N-(1-cyanocyclopropyl)-1-(1-methylcyclopropanecarbonyl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide
PubChem CID59543501
Molecular FormulaC21H22F3N3O4S
Molecular Weight469.49 g/mol
Exact Mass469.13
IUPAC Name(2S,4R)-N-(1-cyanocyclopropyl)-1-(1-methylcyclopropanecarbonyl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide
SMILESCC1(C(=O)N2C[C@H](S(=O)(=O)c3ccccc3C(F)(F)F)C[C@H]2C(=O)NC2(C#N)CC2)CC1
InChIInChI=1S/C21H22F3N3O4S/c1-19(6-7-19)18(29)27-11-13(10-15(27)17(28)26-20(12-25)8-9-20)32(30,31)16-5-3-2-4-14(16)21(22,23)24/h2-5,13,15H,6-11H2,1H3,(H,26,28)/t13-,15+/m1/s1
InChIKeyDURXBXOHDRWFKW-HIFRSBDPSA-N
XLogP2.42
TPSA107.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.49
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S,4S)-1-((R)-3-(4-(methylsulfonyl)benzylsulfonyl)-2-amino-3-methylbutanoyl)-4-fluoropyrrolidine-2-carbonitrile
CID 10225547
(2S,4R)-N-(1-cyanocyclopropyl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide
CID 46946224
(2S,4R)-N-(1-cyanocyclopropyl)-1-(1-(piperidin-1-yl)cyclopropanecarbonyl)-4-tosylpyrrolidine-2-carboxamide
CID 71711360
(2S,4R)-N-(1-cyanocyclopropyl)-1-(1-(piperidin-1-yl)cyclopropanecarbonyl)-4-(3-(trifluoromethyl)phenylsulfonyl)pyrrolidine-2-carboxamide
CID 71711362
US10689339, Example 41
CID 130366587
(2S,4R)-N-(1-methanimidoylcyclopropyl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-ium-2-carboxamide
CID 78225550
(2S,4R)-N-[(3S)-1-(cyclopropylamino)-1,2-dioxopentan-3-yl]-1-[1-(trifluoromethyl)cyclopropanecarbonyl]-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide
CID 71577053
(2s,4r)-N-[1-(Iminomethyl)cyclopropyl]-4-[2-(Trifluoromethyl)phenyl]sulfonyl-Pyrrolidine-2-Carboxamide
CID 78225551
(2S,4R)-N-[1-[amino(sulfanyl)methyl]cyclopropyl]-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide
CID 71819707
N-(1-methanimidoylcyclopropyl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide
CID 139033501
N-(1-cyanocyclopropyl)-1-(oxan-4-yl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide
CID 46945022
(2S,4R)-N-(1-cyanocyclopropyl)-4-[4-(2,4-difluorophenyl)-2-(trifluoromethyl)phenyl]sulfonyl-1-(1-methylcyclopropanecarbonyl)pyrrolidine-2-carboxamide
CID 46945612

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N-(1-cyanocyclopropyl)-1-(1-methylcyclopropanecarbonyl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-N-(1-cyanocyclopropyl)-1-(1-methylcyclopropanecarbonyl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide (CID 59543501) is (2S,4R)-N-(1-cyanocyclopropyl)-1-(1-methylcyclopropanecarbonyl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-N-(1-cyanocyclopropyl)-1-(1-methylcyclopropanecarbonyl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-N-(1-cyanocyclopropyl)-1-(1-methylcyclopropanecarbonyl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide is CC1(C(=O)N2C[C@H](S(=O)(=O)c3ccccc3C(F)(F)F)C[C@H]2C(=O)NC2(C#N)CC2)CC1.
What is the InChIKey of (2S,4R)-N-(1-cyanocyclopropyl)-1-(1-methylcyclopropanecarbonyl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide?
The InChIKey is DURXBXOHDRWFKW-HIFRSBDPSA-N. The full InChI is InChI=1S/C21H22F3N3O4S/c1-19(6-7-19)18(29)27-11-13(10-15(27)17(28)26-20(12-25)8-9-20)32(30,31)16-5-3-2-4-14(16)21(22,23)24/h2-5,13,15H,6-11H2,1H3,(H,26,28)/t13-,15+/m1/s1.
What are the key properties of (2S,4R)-N-(1-cyanocyclopropyl)-1-(1-methylcyclopropanecarbonyl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide?
(2S,4R)-N-(1-cyanocyclopropyl)-1-(1-methylcyclopropanecarbonyl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide has a molecular weight of 469.49 g/mol, XLogP of 2.42, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-N-(1-cyanocyclopropyl)-1-(1-methylcyclopropanecarbonyl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide is sourced from PubChem (CID 59543501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).