1-[(6S)-7-[(2S,4R)-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]-4-fluoropyrrolidine-2-carbonyl]-6-ethyl-4,7-diazaspiro[2.5]octan-4-yl]-2,2,2-trifluoroethanone

C36H37Cl2F5N6O3S — CID 58542456

About 1-[(6S)-7-[(2S,4R)-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]-4-fluoropyrrolidine-2-carbonyl]-6-ethyl-4,7-diazaspiro[2.5]octan-4-yl]-2,2,2-trifluoroethanone

1-[(6S)-7-[(2S,4R)-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]-4-fluoropyrrolidine-2-carbonyl]-6-ethyl-4,7-diazaspiro[2.5]octan-4-yl]-2,2,2-trifluoroethanone (PubChem CID 58542456) has the molecular formula C36H37Cl2F5N6O3S and a molecular weight of 799.69 g/mol. Its IUPAC name is 1-[(6S)-7-[(2S,4R)-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]-4-fluoropyrrolidine-2-carbonyl]-6-ethyl-4,7-diazaspiro[2.5]octan-4-yl]-2,2,2-trifluoroethanone.

Molecular Properties

• Compound Name: 1-[(6S)-7-[(2S,4R)-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]-4-fluoropyrrolidine-2-carbonyl]-6-ethyl-4,7-diazaspiro[2.5]octan-4-yl]-2,2,2-trifluoroethanone
• PubChem CID: 58542456
• Molecular Formula: C36H37Cl2F5N6O3S
• Molecular Weight: 799.69 g/mol
• Exact Mass: 798.19
• IUPAC Name: 1-[(6S)-7-[(2S,4R)-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]-4-fluoropyrrolidine-2-carbonyl]-6-ethyl-4,7-diazaspiro[2.5]octan-4-yl]-2,2,2-trifluoroethanone
• SMILES: CC[C@H]1CN(C(=O)C(F)(F)F)C2(CC2)CN1C(=O)[C@@H]1C[C@@H](F)CN1C(=O)C1=C(C(C)C)N2C(=N[C@@](C)(c3ccc(Cl)nc3)[C@H]2c2ccc(Cl)c(F)c2)S1
• InChI: InChI=1S/C36H37Cl2F5N6O3S/c1-5-22-16-48(32(52)36(41,42)43)35(10-11-35)17-47(22)30(50)25-13-21(39)15-46(25)31(51)28-27(18(2)3)49-29(19-6-8-23(37)24(40)12-19)34(4,45-33(49)53-28)20-7-9-26(38)44-14-20/h6-9,12,14,18,21-22,25,29H,5,10-11,13,15-17H2,1-4H3/t21-,22+,25+,29-,34+/m1/s1
• InChIKey: STESQFUUJNLRQC-QIDVYBNTSA-N
• XLogP: 7.25
• TPSA: 89.42 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	799.69
LogP ≤ 5	7.25
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-[(2S,4R)-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]-4-fluoropyrrolidine-2-carbonyl]-6-ethyl-4,7-diazaspiro[2.5]octan-4-yl]-2,2,2-trifluoroethanone?

The IUPAC name of 1-[(6S)-7-[(2S,4R)-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]-4-fluoropyrrolidine-2-carbonyl]-6-ethyl-4,7-diazaspiro[2.5]octan-4-yl]-2,2,2-trifluoroethanone (CID 58542456) is 1-[(6S)-7-[(2S,4R)-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]-4-fluoropyrrolidine-2-carbonyl]-6-ethyl-4,7-diazaspiro[2.5]octan-4-yl]-2,2,2-trifluoroethanone.

What is the SMILES notation for 1-[(6S)-7-[(2S,4R)-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]-4-fluoropyrrolidine-2-carbonyl]-6-ethyl-4,7-diazaspiro[2.5]octan-4-yl]-2,2,2-trifluoroethanone?

The canonical SMILES for 1-[(6S)-7-[(2S,4R)-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]-4-fluoropyrrolidine-2-carbonyl]-6-ethyl-4,7-diazaspiro[2.5]octan-4-yl]-2,2,2-trifluoroethanone is CC[C@H]1CN(C(=O)C(F)(F)F)C2(CC2)CN1C(=O)[C@@H]1C[C@@H](F)CN1C(=O)C1=C(C(C)C)N2C(=N[C@@](C)(c3ccc(Cl)nc3)[C@H]2c2ccc(Cl)c(F)c2)S1.

What is the InChIKey of 1-[(6S)-7-[(2S,4R)-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]-4-fluoropyrrolidine-2-carbonyl]-6-ethyl-4,7-diazaspiro[2.5]octan-4-yl]-2,2,2-trifluoroethanone?

The InChIKey is STESQFUUJNLRQC-QIDVYBNTSA-N. The full InChI is InChI=1S/C36H37Cl2F5N6O3S/c1-5-22-16-48(32(52)36(41,42)43)35(10-11-35)17-47(22)30(50)25-13-21(39)15-46(25)31(51)28-27(18(2)3)49-29(19-6-8-23(37)24(40)12-19)34(4,45-33(49)53-28)20-7-9-26(38)44-14-20/h6-9,12,14,18,21-22,25,29H,5,10-11,13,15-17H2,1-4H3/t21-,22+,25+,29-,34+/m1/s1.

What are the key properties of 1-[(6S)-7-[(2S,4R)-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]-4-fluoropyrrolidine-2-carbonyl]-6-ethyl-4,7-diazaspiro[2.5]octan-4-yl]-2,2,2-trifluoroethanone?

1-[(6S)-7-[(2S,4R)-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]-4-fluoropyrrolidine-2-carbonyl]-6-ethyl-4,7-diazaspiro[2.5]octan-4-yl]-2,2,2-trifluoroethanone has a molecular weight of 799.69 g/mol, XLogP of 7.25, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(6S)-7-[(2S,4R)-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]-4-fluoropyrrolidine-2-carbonyl]-6-ethyl-4,7-diazaspiro[2.5]octan-4-yl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 58542456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).