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

C36H38Cl2F4N6O3S — CID 87252900

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

1-[(6S)-7-[(2R)-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]pyrrolidine-2-carbonyl]-6-ethyl-4,7-diazaspiro[2.5]octan-4-yl]-2,2,2-trifluoroethanone (PubChem CID 87252900) has the molecular formula C36H38Cl2F4N6O3S and a molecular weight of 781.70 g/mol. Its IUPAC name is 1-[(6S)-7-[(2R)-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]pyrrolidine-2-carbonyl]-6-ethyl-4,7-diazaspiro[2.5]octan-4-yl]-2,2,2-trifluoroethanone.

Molecular Properties

• Compound Name: 1-[(6S)-7-[(2R)-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]pyrrolidine-2-carbonyl]-6-ethyl-4,7-diazaspiro[2.5]octan-4-yl]-2,2,2-trifluoroethanone
• PubChem CID: 87252900
• Molecular Formula: C36H38Cl2F4N6O3S
• Molecular Weight: 781.70 g/mol
• Exact Mass: 780.20
• IUPAC Name: 1-[(6S)-7-[(2R)-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]pyrrolidine-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]1CCCN1C(=O)C1=C(C(C)C)N2C(=N[C@@](C)(c3ccc(Cl)nc3)[C@H]2c2ccc(Cl)c(F)c2)S1
• InChI: InChI=1S/C36H38Cl2F4N6O3S/c1-5-22-17-47(32(51)36(40,41)42)35(12-13-35)18-46(22)30(49)25-7-6-14-45(25)31(50)28-27(19(2)3)48-29(20-8-10-23(37)24(39)15-20)34(4,44-33(48)52-28)21-9-11-26(38)43-16-21/h8-11,15-16,19,22,25,29H,5-7,12-14,17-18H2,1-4H3/t22-,25+,29+,34-/m0/s1
• InChIKey: HCUCIHLWICRNTH-YGQVYUIMSA-N
• XLogP: 7.31
• TPSA: 89.42 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	781.70
LogP ≤ 5	7.31
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)-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]pyrrolidine-2-carbonyl]-6-ethyl-4,7-diazaspiro[2.5]octan-4-yl]-2,2,2-trifluoroethanone?

The IUPAC name of 1-[(6S)-7-[(2R)-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]pyrrolidine-2-carbonyl]-6-ethyl-4,7-diazaspiro[2.5]octan-4-yl]-2,2,2-trifluoroethanone (CID 87252900) is 1-[(6S)-7-[(2R)-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]pyrrolidine-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-[(2R)-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]pyrrolidine-2-carbonyl]-6-ethyl-4,7-diazaspiro[2.5]octan-4-yl]-2,2,2-trifluoroethanone?

The canonical SMILES for 1-[(6S)-7-[(2R)-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]pyrrolidine-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]1CCCN1C(=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-[(2R)-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]pyrrolidine-2-carbonyl]-6-ethyl-4,7-diazaspiro[2.5]octan-4-yl]-2,2,2-trifluoroethanone?

The InChIKey is HCUCIHLWICRNTH-YGQVYUIMSA-N. The full InChI is InChI=1S/C36H38Cl2F4N6O3S/c1-5-22-17-47(32(51)36(40,41)42)35(12-13-35)18-46(22)30(49)25-7-6-14-45(25)31(50)28-27(19(2)3)48-29(20-8-10-23(37)24(39)15-20)34(4,44-33(48)52-28)21-9-11-26(38)43-16-21/h8-11,15-16,19,22,25,29H,5-7,12-14,17-18H2,1-4H3/t22-,25+,29+,34-/m0/s1.

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

1-[(6S)-7-[(2R)-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]pyrrolidine-2-carbonyl]-6-ethyl-4,7-diazaspiro[2.5]octan-4-yl]-2,2,2-trifluoroethanone has a molecular weight of 781.70 g/mol, XLogP of 7.31, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(6S)-7-[(2R)-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]pyrrolidine-2-carbonyl]-6-ethyl-4,7-diazaspiro[2.5]octan-4-yl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 87252900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).