1-[(6S)-7-[(2R,5S)-1-[(5R,6S)-5-(4-chloro-3-fluorophenyl)-6-(6-chloro-3-pyridinyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-5-methylpyrrolidine-2-carbonyl]-6-methyl-4,7-diazaspiro[2.5]octan-4-yl]-2,2,2-trifluoroethanone

C36H38Cl2F4N6O3S — CID 87252686

About 1-[(6S)-7-[(2R,5S)-1-[(5R,6S)-5-(4-chloro-3-fluorophenyl)-6-(6-chloro-3-pyridinyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-5-methylpyrrolidine-2-carbonyl]-6-methyl-4,7-diazaspiro[2.5]octan-4-yl]-2,2,2-trifluoroethanone

1-[(6S)-7-[(2R,5S)-1-[(5R,6S)-5-(4-chloro-3-fluorophenyl)-6-(6-chloro-3-pyridinyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-5-methylpyrrolidine-2-carbonyl]-6-methyl-4,7-diazaspiro[2.5]octan-4-yl]-2,2,2-trifluoroethanone (PubChem CID 87252686) has the molecular formula C36H38Cl2F4N6O3S and a molecular weight of 781.70 g/mol. Its IUPAC name is 1-[(6S)-7-[(2R,5S)-1-[(5R,6S)-5-(4-chloro-3-fluorophenyl)-6-(6-chloro-3-pyridinyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-5-methylpyrrolidine-2-carbonyl]-6-methyl-4,7-diazaspiro[2.5]octan-4-yl]-2,2,2-trifluoroethanone.

Molecular Properties

• Compound Name: 1-[(6S)-7-[(2R,5S)-1-[(5R,6S)-5-(4-chloro-3-fluorophenyl)-6-(6-chloro-3-pyridinyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-5-methylpyrrolidine-2-carbonyl]-6-methyl-4,7-diazaspiro[2.5]octan-4-yl]-2,2,2-trifluoroethanone
• PubChem CID: 87252686
• Molecular Formula: C36H38Cl2F4N6O3S
• Molecular Weight: 781.70 g/mol
• Exact Mass: 780.20
• IUPAC Name: 1-[(6S)-7-[(2R,5S)-1-[(5R,6S)-5-(4-chloro-3-fluorophenyl)-6-(6-chloro-3-pyridinyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-5-methylpyrrolidine-2-carbonyl]-6-methyl-4,7-diazaspiro[2.5]octan-4-yl]-2,2,2-trifluoroethanone
• SMILES: CC(C)C1=C(C(=O)N2[C@@H](C(=O)N3CC4(CC4)N(C(=O)C(F)(F)F)C[C@@H]3C)CC[C@@H]2C)SC2=N[C@@](C)(c3ccc(Cl)nc3)[C@@H](c3ccc(Cl)c(F)c3)N21
• InChI: InChI=1S/C36H38Cl2F4N6O3S/c1-18(2)27-28(52-33-44-34(5,22-8-11-26(38)43-15-22)29(48(27)33)21-7-9-23(37)24(39)14-21)31(50)47-19(3)6-10-25(47)30(49)45-17-35(12-13-35)46(16-20(45)4)32(51)36(40,41)42/h7-9,11,14-15,18-20,25,29H,6,10,12-13,16-17H2,1-5H3/t19-,20-,25+,29+,34-/m0/s1
• InChIKey: YWLWCVKPFBEZDH-LKJHCQLQSA-N
• XLogP: 7.30
• TPSA: 89.42 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	781.70
LogP ≤ 5	7.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(6S)-7-[(2R,5S)-1-[(5R,6S)-5-(4-chloro-3-fluorophenyl)-6-(6-chloro-3-pyridinyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-5-methylpyrrolidine-2-carbonyl]-6-methyl-4,7-diazaspiro[2.5]octan-4-yl]-2,2,2-trifluoroethanone?

The IUPAC name of 1-[(6S)-7-[(2R,5S)-1-[(5R,6S)-5-(4-chloro-3-fluorophenyl)-6-(6-chloro-3-pyridinyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-5-methylpyrrolidine-2-carbonyl]-6-methyl-4,7-diazaspiro[2.5]octan-4-yl]-2,2,2-trifluoroethanone (CID 87252686) is 1-[(6S)-7-[(2R,5S)-1-[(5R,6S)-5-(4-chloro-3-fluorophenyl)-6-(6-chloro-3-pyridinyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-5-methylpyrrolidine-2-carbonyl]-6-methyl-4,7-diazaspiro[2.5]octan-4-yl]-2,2,2-trifluoroethanone.

What is the SMILES notation for 1-[(6S)-7-[(2R,5S)-1-[(5R,6S)-5-(4-chloro-3-fluorophenyl)-6-(6-chloro-3-pyridinyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-5-methylpyrrolidine-2-carbonyl]-6-methyl-4,7-diazaspiro[2.5]octan-4-yl]-2,2,2-trifluoroethanone?

The canonical SMILES for 1-[(6S)-7-[(2R,5S)-1-[(5R,6S)-5-(4-chloro-3-fluorophenyl)-6-(6-chloro-3-pyridinyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-5-methylpyrrolidine-2-carbonyl]-6-methyl-4,7-diazaspiro[2.5]octan-4-yl]-2,2,2-trifluoroethanone is CC(C)C1=C(C(=O)N2[C@@H](C(=O)N3CC4(CC4)N(C(=O)C(F)(F)F)C[C@@H]3C)CC[C@@H]2C)SC2=N[C@@](C)(c3ccc(Cl)nc3)[C@@H](c3ccc(Cl)c(F)c3)N21.

What is the InChIKey of 1-[(6S)-7-[(2R,5S)-1-[(5R,6S)-5-(4-chloro-3-fluorophenyl)-6-(6-chloro-3-pyridinyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-5-methylpyrrolidine-2-carbonyl]-6-methyl-4,7-diazaspiro[2.5]octan-4-yl]-2,2,2-trifluoroethanone?

The InChIKey is YWLWCVKPFBEZDH-LKJHCQLQSA-N. The full InChI is InChI=1S/C36H38Cl2F4N6O3S/c1-18(2)27-28(52-33-44-34(5,22-8-11-26(38)43-15-22)29(48(27)33)21-7-9-23(37)24(39)14-21)31(50)47-19(3)6-10-25(47)30(49)45-17-35(12-13-35)46(16-20(45)4)32(51)36(40,41)42/h7-9,11,14-15,18-20,25,29H,6,10,12-13,16-17H2,1-5H3/t19-,20-,25+,29+,34-/m0/s1.

What are the key properties of 1-[(6S)-7-[(2R,5S)-1-[(5R,6S)-5-(4-chloro-3-fluorophenyl)-6-(6-chloro-3-pyridinyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-5-methylpyrrolidine-2-carbonyl]-6-methyl-4,7-diazaspiro[2.5]octan-4-yl]-2,2,2-trifluoroethanone?

1-[(6S)-7-[(2R,5S)-1-[(5R,6S)-5-(4-chloro-3-fluorophenyl)-6-(6-chloro-3-pyridinyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-5-methylpyrrolidine-2-carbonyl]-6-methyl-4,7-diazaspiro[2.5]octan-4-yl]-2,2,2-trifluoroethanone has a molecular weight of 781.70 g/mol, XLogP of 7.30, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(6S)-7-[(2R,5S)-1-[(5R,6S)-5-(4-chloro-3-fluorophenyl)-6-(6-chloro-3-pyridinyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-5-methylpyrrolidine-2-carbonyl]-6-methyl-4,7-diazaspiro[2.5]octan-4-yl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 87252686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).