tert-butyl (3aR,6aS)-2-[5-cyano-6-[5-(2-methoxy-2-oxoethyl)-2-methylsulfanylanilino]-4-(trifluoromethyl)-2-pyridinyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate

C28H32F3N5O4S — CID 171788213

IUPACtert-butyl (3aR,6aS)-2-[5-cyano-6-[5-(2-methoxy-2-oxoethyl)-2-methylsulfanylanilino]-4-(trifluoromethyl)-2-pyridinyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
SMILESCOC(=O)Cc1ccc(SC)c(Nc2nc(N3C[C@H]4CN(C(=O)OC(C)(C)C)C[C@H]4C3)cc(C(F)(F)F)c2C#N)c1
InChIInChI=1S/C28H32F3N5O4S/c1-27(2,3)40-26(38)36-14-17-12-35(13-18(17)15-36)23-10-20(28(29,30)31)19(11-32)25(34-23)33-21-8-16(9-24(37)39-4)6-7-22(21)41-5/h6-8,10,17-18H,9,12-15H2,1-5H3,(H,33,34)/t17-,18+
InChIKeyUEEGFGMORHRTCN-HDICACEKSA-N
MW591.66 g/mol
LogP5.46
Rot. Bonds6

About tert-butyl (3aR,6aS)-2-[5-cyano-6-[5-(2-methoxy-2-oxoethyl)-2-methylsulfanylanilino]-4-(trifluoromethyl)-2-pyridinyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate

tert-butyl (3aR,6aS)-2-[5-cyano-6-[5-(2-methoxy-2-oxoethyl)-2-methylsulfanylanilino]-4-(trifluoromethyl)-2-pyridinyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate (PubChem CID 171788213) has the molecular formula C28H32F3N5O4S and a molecular weight of 591.66 g/mol. Its IUPAC name is tert-butyl (3aR,6aS)-2-[5-cyano-6-[5-(2-methoxy-2-oxoethyl)-2-methylsulfanylanilino]-4-(trifluoromethyl)-2-pyridinyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate.

Molecular Properties

Compound Nametert-butyl (3aR,6aS)-2-[5-cyano-6-[5-(2-methoxy-2-oxoethyl)-2-methylsulfanylanilino]-4-(trifluoromethyl)-2-pyridinyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
PubChem CID171788213
Molecular FormulaC28H32F3N5O4S
Molecular Weight591.66 g/mol
Exact Mass591.21
IUPAC Nametert-butyl (3aR,6aS)-2-[5-cyano-6-[5-(2-methoxy-2-oxoethyl)-2-methylsulfanylanilino]-4-(trifluoromethyl)-2-pyridinyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
SMILESCOC(=O)Cc1ccc(SC)c(Nc2nc(N3C[C@H]4CN(C(=O)OC(C)(C)C)C[C@H]4C3)cc(C(F)(F)F)c2C#N)c1
InChIInChI=1S/C28H32F3N5O4S/c1-27(2,3)40-26(38)36-14-17-12-35(13-18(17)15-36)23-10-20(28(29,30)31)19(11-32)25(34-23)33-21-8-16(9-24(37)39-4)6-7-22(21)41-5/h6-8,10,17-18H,9,12-15H2,1-5H3,(H,33,34)/t17-,18+
InChIKeyUEEGFGMORHRTCN-HDICACEKSA-N
XLogP5.46
TPSA107.79 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.66
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze tert-butyl (3aR,6aS)-2-[5-cyano-6-[5-(2-methoxy-2-oxoethyl)-2-methylsulfanylanilino]-4-(trifluoromethyl)-2-pyridinyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate 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

2-(5-chloro-2-methylsulfanylanilino)-6-piperazin-1-yl-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 171788171
tert-butyl 4-[[2-fluoro-4-(2-methoxy-2-oxoethyl)phenoxy]methyl]piperidine-1-carboxylate
CID 130475928
3-[3-[[3-cyano-6-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-4-(trifluoromethyl)-2-pyridinyl]amino]phenyl]propanoic acid
CID 171347572
tert-butyl (2S)-2-[2-[4-fluoro-3-(trifluoromethyl)phenyl]acetyl]azetidine-1-carboxylate
CID 160858869
methyl 2-[(3R)-1-[6-chloro-5-cyano-4-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]acetate
CID 146423121
tert-butyl 9-[[2-(4-cyano-2-fluoroanilino)-5-ethyl-3-methyl-4-pyridinyl]oxy]-7-methyl-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate
CID 91024036
methyl 2-[3-chloro-4-cyano-5-(trifluoromethyl)phenyl]acetate
CID 171030003
2-[2-(difluoromethylsulfanyl)anilino]-6-piperazin-1-yl-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 171788220
tert-butyl (3aS,4R,6aR)-4-[2-(3-fluoro-4-methoxyphenyl)acetyl]oxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
CID 96519651
tert-butyl 2-(3-cyanophenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
CID 135337609
tert-butyl 2-(2-methoxypyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
CID 155277239
tert-butyl (3aR,6aS)-2-[4-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
CID 130187356

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3aR,6aS)-2-[5-cyano-6-[5-(2-methoxy-2-oxoethyl)-2-methylsulfanylanilino]-4-(trifluoromethyl)-2-pyridinyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate?
The IUPAC name of tert-butyl (3aR,6aS)-2-[5-cyano-6-[5-(2-methoxy-2-oxoethyl)-2-methylsulfanylanilino]-4-(trifluoromethyl)-2-pyridinyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate (CID 171788213) is tert-butyl (3aR,6aS)-2-[5-cyano-6-[5-(2-methoxy-2-oxoethyl)-2-methylsulfanylanilino]-4-(trifluoromethyl)-2-pyridinyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate.
What is the SMILES notation for tert-butyl (3aR,6aS)-2-[5-cyano-6-[5-(2-methoxy-2-oxoethyl)-2-methylsulfanylanilino]-4-(trifluoromethyl)-2-pyridinyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate?
The canonical SMILES for tert-butyl (3aR,6aS)-2-[5-cyano-6-[5-(2-methoxy-2-oxoethyl)-2-methylsulfanylanilino]-4-(trifluoromethyl)-2-pyridinyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate is COC(=O)Cc1ccc(SC)c(Nc2nc(N3C[C@H]4CN(C(=O)OC(C)(C)C)C[C@H]4C3)cc(C(F)(F)F)c2C#N)c1.
What is the InChIKey of tert-butyl (3aR,6aS)-2-[5-cyano-6-[5-(2-methoxy-2-oxoethyl)-2-methylsulfanylanilino]-4-(trifluoromethyl)-2-pyridinyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate?
The InChIKey is UEEGFGMORHRTCN-HDICACEKSA-N. The full InChI is InChI=1S/C28H32F3N5O4S/c1-27(2,3)40-26(38)36-14-17-12-35(13-18(17)15-36)23-10-20(28(29,30)31)19(11-32)25(34-23)33-21-8-16(9-24(37)39-4)6-7-22(21)41-5/h6-8,10,17-18H,9,12-15H2,1-5H3,(H,33,34)/t17-,18+.
What are the key properties of tert-butyl (3aR,6aS)-2-[5-cyano-6-[5-(2-methoxy-2-oxoethyl)-2-methylsulfanylanilino]-4-(trifluoromethyl)-2-pyridinyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate?
tert-butyl (3aR,6aS)-2-[5-cyano-6-[5-(2-methoxy-2-oxoethyl)-2-methylsulfanylanilino]-4-(trifluoromethyl)-2-pyridinyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate has a molecular weight of 591.66 g/mol, XLogP of 5.46, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3aR,6aS)-2-[5-cyano-6-[5-(2-methoxy-2-oxoethyl)-2-methylsulfanylanilino]-4-(trifluoromethyl)-2-pyridinyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate is sourced from PubChem (CID 171788213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).