[(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-fluoropyrrolidin-2-yl]-[(6R)-6-(2-methylpropyl)-4,7-diazaspiro[2.5]octan-7-yl]methanone;(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-carboxylic acid

C57H60Cl4F3N9O4S2 — CID 158814386

About [(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-fluoropyrrolidin-2-yl]-[(6R)-6-(2-methylpropyl)-4,7-diazaspiro[2.5]octan-7-yl]methanone;(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-carboxylic acid

[(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-fluoropyrrolidin-2-yl]-[(6R)-6-(2-methylpropyl)-4,7-diazaspiro[2.5]octan-7-yl]methanone;(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-carboxylic acid (PubChem CID 158814386) has the molecular formula C57H60Cl4F3N9O4S2 and a molecular weight of 1198.11 g/mol. Its IUPAC name is [(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-fluoropyrrolidin-2-yl]-[(6R)-6-(2-methylpropyl)-4,7-diazaspiro[2.5]octan-7-yl]methanone;(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-carboxylic acid.

Molecular Properties

• Compound Name: [(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-fluoropyrrolidin-2-yl]-[(6R)-6-(2-methylpropyl)-4,7-diazaspiro[2.5]octan-7-yl]methanone;(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-carboxylic acid
• PubChem CID: 158814386
• Molecular Formula: C57H60Cl4F3N9O4S2
• Molecular Weight: 1198.11 g/mol
• Exact Mass: 1195.29
• IUPAC Name: [(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-fluoropyrrolidin-2-yl]-[(6R)-6-(2-methylpropyl)-4,7-diazaspiro[2.5]octan-7-yl]methanone;(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-carboxylic acid
• SMILES: CC(C)C1=C(C(=O)O)SC2=N[C@@](C)(c3ccc(Cl)nc3)[C@@H](c3ccc(Cl)c(F)c3)N21.CC(C)C[C@@H]1CNC2(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/C36H42Cl2F2N6O2S.C21H18Cl2FN3O2S/c1-19(2)12-24-16-42-36(10-11-36)18-45(24)32(47)27-14-23(39)17-44(27)33(48)30-29(20(3)4)46-31(21-6-8-25(37)26(40)13-21)35(5,43-34(46)49-30)22-7-9-28(38)41-15-22;1-10(2)16-17(19(28)29)30-20-26-21(3,12-5-7-15(23)25-9-12)18(27(16)20)11-4-6-13(22)14(24)8-11/h6-9,13,15,19-20,23-24,27,31,42H,10-12,14,16-18H2,1-5H3;4-10,18H,1-3H3,(H,28,29)/t23-,24-,27+,31-,35+;18-,21+/m11/s1
• InChIKey: IVBWRAUMWNNGBO-XTNCXQEYSA-N
• XLogP: 12.94
• TPSA: 146.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1198.11
LogP ≤ 5	12.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(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-fluoropyrrolidin-2-yl]-[(6R)-6-(2-methylpropyl)-4,7-diazaspiro[2.5]octan-7-yl]methanone;(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-carboxylic acid?

The IUPAC name of [(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-fluoropyrrolidin-2-yl]-[(6R)-6-(2-methylpropyl)-4,7-diazaspiro[2.5]octan-7-yl]methanone;(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-carboxylic acid (CID 158814386) is [(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-fluoropyrrolidin-2-yl]-[(6R)-6-(2-methylpropyl)-4,7-diazaspiro[2.5]octan-7-yl]methanone;(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-carboxylic acid.

What is the SMILES notation for [(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-fluoropyrrolidin-2-yl]-[(6R)-6-(2-methylpropyl)-4,7-diazaspiro[2.5]octan-7-yl]methanone;(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-carboxylic acid?

The canonical SMILES for [(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-fluoropyrrolidin-2-yl]-[(6R)-6-(2-methylpropyl)-4,7-diazaspiro[2.5]octan-7-yl]methanone;(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-carboxylic acid is CC(C)C1=C(C(=O)O)SC2=N[C@@](C)(c3ccc(Cl)nc3)[C@@H](c3ccc(Cl)c(F)c3)N21.CC(C)C[C@@H]1CNC2(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 [(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-fluoropyrrolidin-2-yl]-[(6R)-6-(2-methylpropyl)-4,7-diazaspiro[2.5]octan-7-yl]methanone;(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-carboxylic acid?

The InChIKey is IVBWRAUMWNNGBO-XTNCXQEYSA-N. The full InChI is InChI=1S/C36H42Cl2F2N6O2S.C21H18Cl2FN3O2S/c1-19(2)12-24-16-42-36(10-11-36)18-45(24)32(47)27-14-23(39)17-44(27)33(48)30-29(20(3)4)46-31(21-6-8-25(37)26(40)13-21)35(5,43-34(46)49-30)22-7-9-28(38)41-15-22;1-10(2)16-17(19(28)29)30-20-26-21(3,12-5-7-15(23)25-9-12)18(27(16)20)11-4-6-13(22)14(24)8-11/h6-9,13,15,19-20,23-24,27,31,42H,10-12,14,16-18H2,1-5H3;4-10,18H,1-3H3,(H,28,29)/t23-,24-,27+,31-,35+;18-,21+/m11/s1.

What are the key properties of [(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-fluoropyrrolidin-2-yl]-[(6R)-6-(2-methylpropyl)-4,7-diazaspiro[2.5]octan-7-yl]methanone;(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-carboxylic acid?

[(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-fluoropyrrolidin-2-yl]-[(6R)-6-(2-methylpropyl)-4,7-diazaspiro[2.5]octan-7-yl]methanone;(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-carboxylic acid has a molecular weight of 1198.11 g/mol, XLogP of 12.94, 11 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(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-fluoropyrrolidin-2-yl]-[(6R)-6-(2-methylpropyl)-4,7-diazaspiro[2.5]octan-7-yl]methanone;(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-carboxylic acid is sourced from PubChem (CID 158814386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).