(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

C27H23Cl2F3N4O3S — CID 139324002

IUPAC(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
SMILESC/C(=C\c1c(Cl)cc(C(=O)Nc2nc(-c3cccc(C(F)(F)F)c3)c(N3CC4CCNC4C3)s2)cc1Cl)C(=O)O
InChIInChI=1S/C27H23Cl2F3N4O3S/c1-13(25(38)39)7-18-19(28)9-16(10-20(18)29)23(37)35-26-34-22(14-3-2-4-17(8-14)27(30,31)32)24(40-26)36-11-15-5-6-33-21(15)12-36/h2-4,7-10,15,21,33H,5-6,11-12H2,1H3,(H,38,39)(H,34,35,37)/b13-7+
InChIKeyHDACDBSGIWGVRF-NTUHNPAUSA-N
MW611.47 g/mol
LogP6.67
Rot. Bonds6

About (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

(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 (PubChem CID 139324002) has the molecular formula C27H23Cl2F3N4O3S and a molecular weight of 611.47 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID139324002
Molecular FormulaC27H23Cl2F3N4O3S
Molecular Weight611.47 g/mol
Exact Mass610.08
IUPAC Name(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
SMILESC/C(=C\c1c(Cl)cc(C(=O)Nc2nc(-c3cccc(C(F)(F)F)c3)c(N3CC4CCNC4C3)s2)cc1Cl)C(=O)O
InChIInChI=1S/C27H23Cl2F3N4O3S/c1-13(25(38)39)7-18-19(28)9-16(10-20(18)29)23(37)35-26-34-22(14-3-2-4-17(8-14)27(30,31)32)24(40-26)36-11-15-5-6-33-21(15)12-36/h2-4,7-10,15,21,33H,5-6,11-12H2,1H3,(H,38,39)(H,34,35,37)/b13-7+
InChIKeyHDACDBSGIWGVRF-NTUHNPAUSA-N
XLogP6.67
TPSA94.56 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.47
LogP ≤ 56.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (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 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
3,5-dichloro-N-[4-(4-chlorothiophen-2-yl)-5-[1-(3-fluorocyclobutyl)-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-b]pyrrol-5-yl]-1,3-thiazol-2-yl]-4-[(E)-3,3-dihydroxy-2-methylprop-1-enyl]benzamide
CID 134342801
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-[[4-(4-chlorothiophen-2-yl)-5-[1-(3,3-difluorocyclobutyl)-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-b]pyrrol-5-yl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid
CID 134342903
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C/C(=C\c1c(Cl)cc(C(=O)Nc2nc(-c3cccc(C(F)(F)F)c3)c(N3CC4CCNC4C3)s2)cc1Cl)C(=O)O.
What is the InChIKey of (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?
The InChIKey is HDACDBSGIWGVRF-NTUHNPAUSA-N. The full InChI is InChI=1S/C27H23Cl2F3N4O3S/c1-13(25(38)39)7-18-19(28)9-16(10-20(18)29)23(37)35-26-34-22(14-3-2-4-17(8-14)27(30,31)32)24(40-26)36-11-15-5-6-33-21(15)12-36/h2-4,7-10,15,21,33H,5-6,11-12H2,1H3,(H,38,39)(H,34,35,37)/b13-7+.
What are the key properties of (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?
(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 has a molecular weight of 611.47 g/mol, XLogP of 6.67, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 139324002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).