ethyl (E)-3-[4-[[5-(2,3,3a,4-tetrahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl)-4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2,6-dichlorophenyl]-2-methylprop-2-enoate

C29H25Cl2F3N4O3S — CID 175140504

IUPACethyl (E)-3-[4-[[5-(2,3,3a,4-tetrahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl)-4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2,6-dichlorophenyl]-2-methylprop-2-enoate
SMILESCCOC(=O)/C(C)=C/c1c(Cl)cc(C(=O)Nc2nc(-c3cccc(C(F)(F)F)c3)c(N3C=C4NCCC4C3)s2)cc1Cl
InChIInChI=1S/C29H25Cl2F3N4O3S/c1-3-41-27(40)15(2)9-20-21(30)11-18(12-22(20)31)25(39)37-28-36-24(16-5-4-6-19(10-16)29(32,33)34)26(42-28)38-13-17-7-8-35-23(17)14-38/h4-6,9-12,14,17,35H,3,7-8,13H2,1-2H3,(H,36,37,39)/b15-9+
InChIKeyCDMOTVXAOBPGMR-OQLLNIDSSA-N
MW637.51 g/mol
LogP7.63
Rot. Bonds7

About ethyl (E)-3-[4-[[5-(2,3,3a,4-tetrahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl)-4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2,6-dichlorophenyl]-2-methylprop-2-enoate

ethyl (E)-3-[4-[[5-(2,3,3a,4-tetrahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl)-4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2,6-dichlorophenyl]-2-methylprop-2-enoate (PubChem CID 175140504) has the molecular formula C29H25Cl2F3N4O3S and a molecular weight of 637.51 g/mol. Its IUPAC name is ethyl (E)-3-[4-[[5-(2,3,3a,4-tetrahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl)-4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2,6-dichlorophenyl]-2-methylprop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[4-[[5-(2,3,3a,4-tetrahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl)-4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2,6-dichlorophenyl]-2-methylprop-2-enoate
PubChem CID175140504
Molecular FormulaC29H25Cl2F3N4O3S
Molecular Weight637.51 g/mol
Exact Mass636.10
IUPAC Nameethyl (E)-3-[4-[[5-(2,3,3a,4-tetrahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl)-4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2,6-dichlorophenyl]-2-methylprop-2-enoate
SMILESCCOC(=O)/C(C)=C/c1c(Cl)cc(C(=O)Nc2nc(-c3cccc(C(F)(F)F)c3)c(N3C=C4NCCC4C3)s2)cc1Cl
InChIInChI=1S/C29H25Cl2F3N4O3S/c1-3-41-27(40)15(2)9-20-21(30)11-18(12-22(20)31)25(39)37-28-36-24(16-5-4-6-19(10-16)29(32,33)34)26(42-28)38-13-17-7-8-35-23(17)14-38/h4-6,9-12,14,17,35H,3,7-8,13H2,1-2H3,(H,36,37,39)/b15-9+
InChIKeyCDMOTVXAOBPGMR-OQLLNIDSSA-N
XLogP7.63
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.51
LogP ≤ 57.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze ethyl (E)-3-[4-[[5-(2,3,3a,4-tetrahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl)-4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2,6-dichlorophenyl]-2-methylprop-2-enoate with MolForge

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Related Compounds

(E)-3-[2,6-dichloro-4-[[4-[3-(3,3-dimethylbutyl)-2-fluorophenyl]-5-morpholin-4-yl-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid
CID 23119107
(E)-3-[2,6-dichloro-4-[[4-[2-fluoro-3-(3-propoxypropyl)phenyl]-5-morpholin-4-yl-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid
CID 23119174
3-[2,6-Dichloro-4-[[4-[3-(3,3-dimethylbutyl)-2-fluorophenyl]-5-morpholin-4-yl-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid
CID 74018193
3-[2,6-Dichloro-4-[[4-[2-fluoro-3-(3-propoxypropyl)phenyl]-5-morpholin-4-yl-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid
CID 74018234
ethyl (E)-3-[2,6-dichloro-4-[[5-(1-cyclohexyl-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-b]pyrrol-5-yl)-4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoate
CID 134342855
ethyl (E)-3-[4-[[5-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl)-4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2,6-dichlorophenyl]-2-methylprop-2-enoate
CID 134342856
(E)-3-[2,6-dichloro-4-[[5-(1-cyclohexyl-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-b]pyrrol-5-yl)-4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid
CID 134342857
(E)-3-[2,6-dichloro-4-[[5-(1-cyclohexyl-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-b]pyrrol-5-yl)-4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid
CID 134343069
5-[2-[[3,5-dichloro-4-[(E)-3-ethoxy-2-methyl-3-oxoprop-1-enyl]benzoyl]amino]-4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxylic acid
CID 139298545
5-[2-[[3,5-Dichloro-4-(3-ethoxy-2-methyl-3-oxoprop-1-enyl)benzoyl]amino]-4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxylic acid
CID 139298547
(E)-3-[4-[[5-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl)-4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2,6-dichlorophenyl]-2-methylprop-2-enoic acid
CID 139324002
tert-butyl 5-[2-[[3,5-dichloro-4-[(E)-3-ethoxy-2-methyl-3-oxoprop-1-enyl]benzoyl]amino]-4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxylate
CID 139581990

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[4-[[5-(2,3,3a,4-tetrahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl)-4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2,6-dichlorophenyl]-2-methylprop-2-enoate?
The IUPAC name of ethyl (E)-3-[4-[[5-(2,3,3a,4-tetrahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl)-4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2,6-dichlorophenyl]-2-methylprop-2-enoate (CID 175140504) is ethyl (E)-3-[4-[[5-(2,3,3a,4-tetrahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl)-4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2,6-dichlorophenyl]-2-methylprop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[4-[[5-(2,3,3a,4-tetrahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl)-4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2,6-dichlorophenyl]-2-methylprop-2-enoate?
The canonical SMILES for ethyl (E)-3-[4-[[5-(2,3,3a,4-tetrahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl)-4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2,6-dichlorophenyl]-2-methylprop-2-enoate is CCOC(=O)/C(C)=C/c1c(Cl)cc(C(=O)Nc2nc(-c3cccc(C(F)(F)F)c3)c(N3C=C4NCCC4C3)s2)cc1Cl.
What is the InChIKey of ethyl (E)-3-[4-[[5-(2,3,3a,4-tetrahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl)-4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2,6-dichlorophenyl]-2-methylprop-2-enoate?
The InChIKey is CDMOTVXAOBPGMR-OQLLNIDSSA-N. The full InChI is InChI=1S/C29H25Cl2F3N4O3S/c1-3-41-27(40)15(2)9-20-21(30)11-18(12-22(20)31)25(39)37-28-36-24(16-5-4-6-19(10-16)29(32,33)34)26(42-28)38-13-17-7-8-35-23(17)14-38/h4-6,9-12,14,17,35H,3,7-8,13H2,1-2H3,(H,36,37,39)/b15-9+.
What are the key properties of ethyl (E)-3-[4-[[5-(2,3,3a,4-tetrahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl)-4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2,6-dichlorophenyl]-2-methylprop-2-enoate?
ethyl (E)-3-[4-[[5-(2,3,3a,4-tetrahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl)-4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2,6-dichlorophenyl]-2-methylprop-2-enoate has a molecular weight of 637.51 g/mol, XLogP of 7.63, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[4-[[5-(2,3,3a,4-tetrahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl)-4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2,6-dichlorophenyl]-2-methylprop-2-enoate is sourced from PubChem (CID 175140504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).