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

C26H26F3N5O5S — CID 130366296

IUPAC(2S,4R)-N-(1-cyanocyclopropyl)-4-[4-(2-methoxypyrimidin-5-yl)-2-methylphenyl]sulfonyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide
SMILESCOc1ncc(-c2ccc(S(=O)(=O)[C@@H]3C[C@@H](C(=O)NC4(C#N)CC4)N(C(=O)C4(C(F)(F)F)CC4)C3)c(C)c2)cn1
InChIInChI=1S/C26H26F3N5O5S/c1-15-9-16(17-11-31-23(39-2)32-12-17)3-4-20(15)40(37,38)18-10-19(21(35)33-24(14-30)5-6-24)34(13-18)22(36)25(7-8-25)26(27,28)29/h3-4,9,11-12,18-19H,5-8,10,13H2,1-2H3,(H,33,35)/t18-,19+/m1/s1
InChIKeyNAGVHYMGAXWUAY-MOPGFXCFSA-N
MW577.59 g/mol
LogP2.72
Rot. Bonds7

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

(2S,4R)-N-(1-cyanocyclopropyl)-4-[4-(2-methoxypyrimidin-5-yl)-2-methylphenyl]sulfonyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide (PubChem CID 130366296) has the molecular formula C26H26F3N5O5S and a molecular weight of 577.59 g/mol. Its IUPAC name is (2S,4R)-N-(1-cyanocyclopropyl)-4-[4-(2-methoxypyrimidin-5-yl)-2-methylphenyl]sulfonyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-N-(1-cyanocyclopropyl)-4-[4-(2-methoxypyrimidin-5-yl)-2-methylphenyl]sulfonyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide
PubChem CID130366296
Molecular FormulaC26H26F3N5O5S
Molecular Weight577.59 g/mol
Exact Mass577.16
IUPAC Name(2S,4R)-N-(1-cyanocyclopropyl)-4-[4-(2-methoxypyrimidin-5-yl)-2-methylphenyl]sulfonyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide
SMILESCOc1ncc(-c2ccc(S(=O)(=O)[C@@H]3C[C@@H](C(=O)NC4(C#N)CC4)N(C(=O)C4(C(F)(F)F)CC4)C3)c(C)c2)cn1
InChIInChI=1S/C26H26F3N5O5S/c1-15-9-16(17-11-31-23(39-2)32-12-17)3-4-20(15)40(37,38)18-10-19(21(35)33-24(14-30)5-6-24)34(13-18)22(36)25(7-8-25)26(27,28)29/h3-4,9,11-12,18-19H,5-8,10,13H2,1-2H3,(H,33,35)/t18-,19+/m1/s1
InChIKeyNAGVHYMGAXWUAY-MOPGFXCFSA-N
XLogP2.72
TPSA142.35 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.59
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S,4S)-1-(2-cyanopyrimidin-4-yl)-N-(2,2,2-trifluoroethyl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide
CID 57335637
(2S,4S)-1-(2-cyanopyrimidin-4-yl)-4-[2-(trifluoromethyl)phenyl]sulfonyl-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyrrolidine-2-carboxamide
CID 57335639
(2S,4S)-1-(2-cyanopyrimidin-4-yl)-N,N-diethyl-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide
CID 57335640
(2S,4S)-N-(1-cyanocyclopropyl)-1-(2-cyanopyrimidin-4-yl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide
CID 57335775
US10689339, Example 44
CID 130366294
US10689339, Example 51
CID 130366538
US10689339, Example 39
CID 130366586
(2S,4S)-1-(2-cyanopyrimidin-4-yl)-N-ethyl-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide
CID 57335771
(2S,4S)-N-(cyanomethyl)-1-(2-cyanopyrimidin-4-yl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide
CID 57335772
(2S,4S)-1-(2-cyanopyrimidin-4-yl)-N-propan-2-yl-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide
CID 57335914
(2S,4R)-N-(1-cyanocyclopropyl)-4-[4-(2-methyl-4-pyridinyl)-2-(trifluoromethyl)phenyl]sulfonyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide
CID 59543651
(1R,2R,4R)-N-(1-cyanocyclopropyl)-2-methoxy-4-[4-pyrimidin-5-yl-2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxamide
CID 49835479

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N-(1-cyanocyclopropyl)-4-[4-(2-methoxypyrimidin-5-yl)-2-methylphenyl]sulfonyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-N-(1-cyanocyclopropyl)-4-[4-(2-methoxypyrimidin-5-yl)-2-methylphenyl]sulfonyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide (CID 130366296) is (2S,4R)-N-(1-cyanocyclopropyl)-4-[4-(2-methoxypyrimidin-5-yl)-2-methylphenyl]sulfonyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-N-(1-cyanocyclopropyl)-4-[4-(2-methoxypyrimidin-5-yl)-2-methylphenyl]sulfonyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-N-(1-cyanocyclopropyl)-4-[4-(2-methoxypyrimidin-5-yl)-2-methylphenyl]sulfonyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide is COc1ncc(-c2ccc(S(=O)(=O)[C@@H]3C[C@@H](C(=O)NC4(C#N)CC4)N(C(=O)C4(C(F)(F)F)CC4)C3)c(C)c2)cn1.
What is the InChIKey of (2S,4R)-N-(1-cyanocyclopropyl)-4-[4-(2-methoxypyrimidin-5-yl)-2-methylphenyl]sulfonyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide?
The InChIKey is NAGVHYMGAXWUAY-MOPGFXCFSA-N. The full InChI is InChI=1S/C26H26F3N5O5S/c1-15-9-16(17-11-31-23(39-2)32-12-17)3-4-20(15)40(37,38)18-10-19(21(35)33-24(14-30)5-6-24)34(13-18)22(36)25(7-8-25)26(27,28)29/h3-4,9,11-12,18-19H,5-8,10,13H2,1-2H3,(H,33,35)/t18-,19+/m1/s1.
What are the key properties of (2S,4R)-N-(1-cyanocyclopropyl)-4-[4-(2-methoxypyrimidin-5-yl)-2-methylphenyl]sulfonyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide?
(2S,4R)-N-(1-cyanocyclopropyl)-4-[4-(2-methoxypyrimidin-5-yl)-2-methylphenyl]sulfonyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide has a molecular weight of 577.59 g/mol, XLogP of 2.72, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-N-(1-cyanocyclopropyl)-4-[4-(2-methoxypyrimidin-5-yl)-2-methylphenyl]sulfonyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 130366296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).