3-[2,6-dichloro-4-[[5-(1-cyclohexyl-2,3,3a,4-tetrahydropyrrolo[2,3-c]pyrrol-5-yl)-4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid

C33H30Cl2F4N4O3S — CID 175137490

About 3-[2,6-dichloro-4-[[5-(1-cyclohexyl-2,3,3a,4-tetrahydropyrrolo[2,3-c]pyrrol-5-yl)-4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid

3-[2,6-dichloro-4-[[5-(1-cyclohexyl-2,3,3a,4-tetrahydropyrrolo[2,3-c]pyrrol-5-yl)-4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid (PubChem CID 175137490) has the molecular formula C33H30Cl2F4N4O3S and a molecular weight of 709.59 g/mol. Its IUPAC name is 3-[2,6-dichloro-4-[[5-(1-cyclohexyl-2,3,3a,4-tetrahydropyrrolo[2,3-c]pyrrol-5-yl)-4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid.

Molecular Properties

• Compound Name: 3-[2,6-dichloro-4-[[5-(1-cyclohexyl-2,3,3a,4-tetrahydropyrrolo[2,3-c]pyrrol-5-yl)-4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid
• PubChem CID: 175137490
• Molecular Formula: C33H30Cl2F4N4O3S
• Molecular Weight: 709.59 g/mol
• Exact Mass: 708.14
• IUPAC Name: 3-[2,6-dichloro-4-[[5-(1-cyclohexyl-2,3,3a,4-tetrahydropyrrolo[2,3-c]pyrrol-5-yl)-4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid
• SMILES: CC(=Cc1c(Cl)cc(C(=O)Nc2nc(-c3cccc(C(F)(F)F)c3F)c(N3C=C4C(CCN4C4CCCCC4)C3)s2)cc1Cl)C(=O)O
• InChI: InChI=1S/C33H30Cl2F4N4O3S/c1-17(31(45)46)12-22-24(34)13-19(14-25(22)35)29(44)41-32-40-28(21-8-5-9-23(27(21)36)33(37,38)39)30(47-32)42-15-18-10-11-43(26(18)16-42)20-6-3-2-4-7-20/h5,8-9,12-14,16,18,20H,2-4,6-7,10-11,15H2,1H3,(H,45,46)(H,40,41,44)
• InChIKey: SQOCVRBCBFXKLQ-UHFFFAOYSA-N
• XLogP: 9.33
• TPSA: 85.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	709.59
LogP ≤ 5	9.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[2,6-dichloro-4-[[5-(1-cyclohexyl-2,3,3a,4-tetrahydropyrrolo[2,3-c]pyrrol-5-yl)-4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid?

The IUPAC name of 3-[2,6-dichloro-4-[[5-(1-cyclohexyl-2,3,3a,4-tetrahydropyrrolo[2,3-c]pyrrol-5-yl)-4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid (CID 175137490) is 3-[2,6-dichloro-4-[[5-(1-cyclohexyl-2,3,3a,4-tetrahydropyrrolo[2,3-c]pyrrol-5-yl)-4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid.

What is the SMILES notation for 3-[2,6-dichloro-4-[[5-(1-cyclohexyl-2,3,3a,4-tetrahydropyrrolo[2,3-c]pyrrol-5-yl)-4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid?

The canonical SMILES for 3-[2,6-dichloro-4-[[5-(1-cyclohexyl-2,3,3a,4-tetrahydropyrrolo[2,3-c]pyrrol-5-yl)-4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid is CC(=Cc1c(Cl)cc(C(=O)Nc2nc(-c3cccc(C(F)(F)F)c3F)c(N3C=C4C(CCN4C4CCCCC4)C3)s2)cc1Cl)C(=O)O.

What is the InChIKey of 3-[2,6-dichloro-4-[[5-(1-cyclohexyl-2,3,3a,4-tetrahydropyrrolo[2,3-c]pyrrol-5-yl)-4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid?

The InChIKey is SQOCVRBCBFXKLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30Cl2F4N4O3S/c1-17(31(45)46)12-22-24(34)13-19(14-25(22)35)29(44)41-32-40-28(21-8-5-9-23(27(21)36)33(37,38)39)30(47-32)42-15-18-10-11-43(26(18)16-42)20-6-3-2-4-7-20/h5,8-9,12-14,16,18,20H,2-4,6-7,10-11,15H2,1H3,(H,45,46)(H,40,41,44).

What are the key properties of 3-[2,6-dichloro-4-[[5-(1-cyclohexyl-2,3,3a,4-tetrahydropyrrolo[2,3-c]pyrrol-5-yl)-4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid?

3-[2,6-dichloro-4-[[5-(1-cyclohexyl-2,3,3a,4-tetrahydropyrrolo[2,3-c]pyrrol-5-yl)-4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid has a molecular weight of 709.59 g/mol, XLogP of 9.33, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2,6-dichloro-4-[[5-(1-cyclohexyl-2,3,3a,4-tetrahydropyrrolo[2,3-c]pyrrol-5-yl)-4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid is sourced from PubChem (CID 175137490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).