(4R)-4-(2-chloro-2,2-difluoroethyl)-1-[[2-[dideuterio(methoxy)methyl]-6-(trifluoromethyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]methyl]pyrrolidin-2-one;2-[dideuterio(methoxy)methyl]-6-(trifluoromethyl)imidazo[2,1-b][1,3,4]thiadiazole;dideuterio-[6-(trifluoromethyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]methanol;ethyl 6-(trifluoromethyl)imidazo[2,1-b][1,3,4]thiadiazole-2-carboxylate

C35H30ClF14N13O6S4 — CID 162242887

About (4R)-4-(2-chloro-2,2-difluoroethyl)-1-[[2-[dideuterio(methoxy)methyl]-6-(trifluoromethyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]methyl]pyrrolidin-2-one;2-[dideuterio(methoxy)methyl]-6-(trifluoromethyl)imidazo[2,1-b][1,3,4]thiadiazole;dideuterio-[6-(trifluoromethyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]methanol;ethyl 6-(trifluoromethyl)imidazo[2,1-b][1,3,4]thiadiazole-2-carboxylate

(4R)-4-(2-chloro-2,2-difluoroethyl)-1-[[2-[dideuterio(methoxy)methyl]-6-(trifluoromethyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]methyl]pyrrolidin-2-one;2-[dideuterio(methoxy)methyl]-6-(trifluoromethyl)imidazo[2,1-b][1,3,4]thiadiazole;dideuterio-[6-(trifluoromethyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]methanol;ethyl 6-(trifluoromethyl)imidazo[2,1-b][1,3,4]thiadiazole-2-carboxylate (PubChem CID 162242887) has the molecular formula C35H30ClF14N13O6S4 and a molecular weight of 1164.44 g/mol. Its IUPAC name is (4R)-4-(2-chloro-2,2-difluoroethyl)-1-[[2-[dideuterio(methoxy)methyl]-6-(trifluoromethyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]methyl]pyrrolidin-2-one;2-[dideuterio(methoxy)methyl]-6-(trifluoromethyl)imidazo[2,1-b][1,3,4]thiadiazole;dideuterio-[6-(trifluoromethyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]methanol;ethyl 6-(trifluoromethyl)imidazo[2,1-b][1,3,4]thiadiazole-2-carboxylate.

Molecular Properties

• Compound Name: (4R)-4-(2-chloro-2,2-difluoroethyl)-1-[[2-[dideuterio(methoxy)methyl]-6-(trifluoromethyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]methyl]pyrrolidin-2-one;2-[dideuterio(methoxy)methyl]-6-(trifluoromethyl)imidazo[2,1-b][1,3,4]thiadiazole;dideuterio-[6-(trifluoromethyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]methanol;ethyl 6-(trifluoromethyl)imidazo[2,1-b][1,3,4]thiadiazole-2-carboxylate
• PubChem CID: 162242887
• Molecular Formula: C35H30ClF14N13O6S4
• Molecular Weight: 1164.44 g/mol
• Exact Mass: 1163.12
• IUPAC Name: (4R)-4-(2-chloro-2,2-difluoroethyl)-1-[[2-[dideuterio(methoxy)methyl]-6-(trifluoromethyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]methyl]pyrrolidin-2-one;2-[dideuterio(methoxy)methyl]-6-(trifluoromethyl)imidazo[2,1-b][1,3,4]thiadiazole;dideuterio-[6-(trifluoromethyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]methanol;ethyl 6-(trifluoromethyl)imidazo[2,1-b][1,3,4]thiadiazole-2-carboxylate
• SMILES: CCOC(=O)c1nn2cc(C(F)(F)F)nc2s1.[2H]C([2H])(O)c1nn2cc(C(F)(F)F)nc2s1.[2H]C([2H])(OC)c1nn2c(CN3C[C@@H](CC(F)(F)Cl)CC3=O)c(C(F)(F)F)nc2s1.[2H]C([2H])(OC)c1nn2cc(C(F)(F)F)nc2s1
• InChI: InChI=1S/C14H14ClF5N4O2S.C8H6F3N3O2S.C7H6F3N3OS.C6H4F3N3OS/c1-26-6-9-22-24-8(11(14(18,19)20)21-12(24)27-9)5-23-4-7(2-10(23)25)3-13(15,16)17;1-2-16-6(15)5-13-14-3-4(8(9,10)11)12-7(14)17-5;1-14-3-5-12-13-2-4(7(8,9)10)11-6(13)15-5;7-6(8,9)3-1-12-5(10-3)14-4(2-13)11-12/h7H,2-6H2,1H3;3H,2H2,1H3;2H,3H2,1H3;1,13H,2H2/t7-;;;/m1.../s1/i6D2;;3D2;2D2
• InChIKey: ZWYAMVLSGPRTSM-QJPHHSSOSA-N
• XLogP: 8.77
• TPSA: 206.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 22
• Rotatable Bonds: 11
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1164.44
LogP ≤ 5	8.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4R)-4-(2-chloro-2,2-difluoroethyl)-1-[[2-[dideuterio(methoxy)methyl]-6-(trifluoromethyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]methyl]pyrrolidin-2-one;2-[dideuterio(methoxy)methyl]-6-(trifluoromethyl)imidazo[2,1-b][1,3,4]thiadiazole;dideuterio-[6-(trifluoromethyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]methanol;ethyl 6-(trifluoromethyl)imidazo[2,1-b][1,3,4]thiadiazole-2-carboxylate?

The IUPAC name of (4R)-4-(2-chloro-2,2-difluoroethyl)-1-[[2-[dideuterio(methoxy)methyl]-6-(trifluoromethyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]methyl]pyrrolidin-2-one;2-[dideuterio(methoxy)methyl]-6-(trifluoromethyl)imidazo[2,1-b][1,3,4]thiadiazole;dideuterio-[6-(trifluoromethyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]methanol;ethyl 6-(trifluoromethyl)imidazo[2,1-b][1,3,4]thiadiazole-2-carboxylate (CID 162242887) is (4R)-4-(2-chloro-2,2-difluoroethyl)-1-[[2-[dideuterio(methoxy)methyl]-6-(trifluoromethyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]methyl]pyrrolidin-2-one;2-[dideuterio(methoxy)methyl]-6-(trifluoromethyl)imidazo[2,1-b][1,3,4]thiadiazole;dideuterio-[6-(trifluoromethyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]methanol;ethyl 6-(trifluoromethyl)imidazo[2,1-b][1,3,4]thiadiazole-2-carboxylate.

What is the SMILES notation for (4R)-4-(2-chloro-2,2-difluoroethyl)-1-[[2-[dideuterio(methoxy)methyl]-6-(trifluoromethyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]methyl]pyrrolidin-2-one;2-[dideuterio(methoxy)methyl]-6-(trifluoromethyl)imidazo[2,1-b][1,3,4]thiadiazole;dideuterio-[6-(trifluoromethyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]methanol;ethyl 6-(trifluoromethyl)imidazo[2,1-b][1,3,4]thiadiazole-2-carboxylate?

The canonical SMILES for (4R)-4-(2-chloro-2,2-difluoroethyl)-1-[[2-[dideuterio(methoxy)methyl]-6-(trifluoromethyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]methyl]pyrrolidin-2-one;2-[dideuterio(methoxy)methyl]-6-(trifluoromethyl)imidazo[2,1-b][1,3,4]thiadiazole;dideuterio-[6-(trifluoromethyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]methanol;ethyl 6-(trifluoromethyl)imidazo[2,1-b][1,3,4]thiadiazole-2-carboxylate is CCOC(=O)c1nn2cc(C(F)(F)F)nc2s1.[2H]C([2H])(O)c1nn2cc(C(F)(F)F)nc2s1.[2H]C([2H])(OC)c1nn2c(CN3C[C@@H](CC(F)(F)Cl)CC3=O)c(C(F)(F)F)nc2s1.[2H]C([2H])(OC)c1nn2cc(C(F)(F)F)nc2s1.

What is the InChIKey of (4R)-4-(2-chloro-2,2-difluoroethyl)-1-[[2-[dideuterio(methoxy)methyl]-6-(trifluoromethyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]methyl]pyrrolidin-2-one;2-[dideuterio(methoxy)methyl]-6-(trifluoromethyl)imidazo[2,1-b][1,3,4]thiadiazole;dideuterio-[6-(trifluoromethyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]methanol;ethyl 6-(trifluoromethyl)imidazo[2,1-b][1,3,4]thiadiazole-2-carboxylate?

The InChIKey is ZWYAMVLSGPRTSM-QJPHHSSOSA-N. The full InChI is InChI=1S/C14H14ClF5N4O2S.C8H6F3N3O2S.C7H6F3N3OS.C6H4F3N3OS/c1-26-6-9-22-24-8(11(14(18,19)20)21-12(24)27-9)5-23-4-7(2-10(23)25)3-13(15,16)17;1-2-16-6(15)5-13-14-3-4(8(9,10)11)12-7(14)17-5;1-14-3-5-12-13-2-4(7(8,9)10)11-6(13)15-5;7-6(8,9)3-1-12-5(10-3)14-4(2-13)11-12/h7H,2-6H2,1H3;3H,2H2,1H3;2H,3H2,1H3;1,13H,2H2/t7-;;;/m1.../s1/i6D2;;3D2;2D2.

What are the key properties of (4R)-4-(2-chloro-2,2-difluoroethyl)-1-[[2-[dideuterio(methoxy)methyl]-6-(trifluoromethyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]methyl]pyrrolidin-2-one;2-[dideuterio(methoxy)methyl]-6-(trifluoromethyl)imidazo[2,1-b][1,3,4]thiadiazole;dideuterio-[6-(trifluoromethyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]methanol;ethyl 6-(trifluoromethyl)imidazo[2,1-b][1,3,4]thiadiazole-2-carboxylate?

(4R)-4-(2-chloro-2,2-difluoroethyl)-1-[[2-[dideuterio(methoxy)methyl]-6-(trifluoromethyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]methyl]pyrrolidin-2-one;2-[dideuterio(methoxy)methyl]-6-(trifluoromethyl)imidazo[2,1-b][1,3,4]thiadiazole;dideuterio-[6-(trifluoromethyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]methanol;ethyl 6-(trifluoromethyl)imidazo[2,1-b][1,3,4]thiadiazole-2-carboxylate has a molecular weight of 1164.44 g/mol, XLogP of 8.77, 11 rotatable bonds, 1 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-4-(2-chloro-2,2-difluoroethyl)-1-[[2-[dideuterio(methoxy)methyl]-6-(trifluoromethyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]methyl]pyrrolidin-2-one;2-[dideuterio(methoxy)methyl]-6-(trifluoromethyl)imidazo[2,1-b][1,3,4]thiadiazole;dideuterio-[6-(trifluoromethyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]methanol;ethyl 6-(trifluoromethyl)imidazo[2,1-b][1,3,4]thiadiazole-2-carboxylate is sourced from PubChem (CID 162242887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).