[(2R,5R)-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-ethylpyrrolidin-2-yl]-[(6S)-6-methyl-4,7-diazaspiro[2.5]octan-7-yl]methanone

C35H41Cl2FN6O2S — CID 87252857

About [(2R,5R)-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-ethylpyrrolidin-2-yl]-[(6S)-6-methyl-4,7-diazaspiro[2.5]octan-7-yl]methanone

[(2R,5R)-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-ethylpyrrolidin-2-yl]-[(6S)-6-methyl-4,7-diazaspiro[2.5]octan-7-yl]methanone (PubChem CID 87252857) has the molecular formula C35H41Cl2FN6O2S and a molecular weight of 699.72 g/mol. Its IUPAC name is [(2R,5R)-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-ethylpyrrolidin-2-yl]-[(6S)-6-methyl-4,7-diazaspiro[2.5]octan-7-yl]methanone.

Molecular Properties

• Compound Name: [(2R,5R)-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-ethylpyrrolidin-2-yl]-[(6S)-6-methyl-4,7-diazaspiro[2.5]octan-7-yl]methanone
• PubChem CID: 87252857
• Molecular Formula: C35H41Cl2FN6O2S
• Molecular Weight: 699.72 g/mol
• Exact Mass: 698.24
• IUPAC Name: [(2R,5R)-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-ethylpyrrolidin-2-yl]-[(6S)-6-methyl-4,7-diazaspiro[2.5]octan-7-yl]methanone
• SMILES: CC[C@@H]1CC[C@H](C(=O)N2CC3(CC3)NC[C@@H]2C)N1C(=O)C1=C(C(C)C)N2C(=N[C@@](C)(c3ccc(Cl)nc3)[C@H]2c2ccc(Cl)c(F)c2)S1
• InChI: InChI=1S/C35H41Cl2FN6O2S/c1-6-23-9-11-26(31(45)42-18-35(13-14-35)40-16-20(42)4)43(23)32(46)29-28(19(2)3)44-30(21-7-10-24(36)25(38)15-21)34(5,41-33(44)47-29)22-8-12-27(37)39-17-22/h7-8,10,12,15,17,19-20,23,26,30,40H,6,9,11,13-14,16,18H2,1-5H3/t20-,23+,26+,30+,34-/m0/s1
• InChIKey: RJGSIYDCUVQQIE-BVIUROMRSA-N
• XLogP: 6.89
• TPSA: 81.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	699.72
LogP ≤ 5	6.89
H-Bond Donors ≤ 5	1
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 [(2R,5R)-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-ethylpyrrolidin-2-yl]-[(6S)-6-methyl-4,7-diazaspiro[2.5]octan-7-yl]methanone?

The IUPAC name of [(2R,5R)-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-ethylpyrrolidin-2-yl]-[(6S)-6-methyl-4,7-diazaspiro[2.5]octan-7-yl]methanone (CID 87252857) is [(2R,5R)-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-ethylpyrrolidin-2-yl]-[(6S)-6-methyl-4,7-diazaspiro[2.5]octan-7-yl]methanone.

What is the SMILES notation for [(2R,5R)-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-ethylpyrrolidin-2-yl]-[(6S)-6-methyl-4,7-diazaspiro[2.5]octan-7-yl]methanone?

The canonical SMILES for [(2R,5R)-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-ethylpyrrolidin-2-yl]-[(6S)-6-methyl-4,7-diazaspiro[2.5]octan-7-yl]methanone is CC[C@@H]1CC[C@H](C(=O)N2CC3(CC3)NC[C@@H]2C)N1C(=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 [(2R,5R)-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-ethylpyrrolidin-2-yl]-[(6S)-6-methyl-4,7-diazaspiro[2.5]octan-7-yl]methanone?

The InChIKey is RJGSIYDCUVQQIE-BVIUROMRSA-N. The full InChI is InChI=1S/C35H41Cl2FN6O2S/c1-6-23-9-11-26(31(45)42-18-35(13-14-35)40-16-20(42)4)43(23)32(46)29-28(19(2)3)44-30(21-7-10-24(36)25(38)15-21)34(5,41-33(44)47-29)22-8-12-27(37)39-17-22/h7-8,10,12,15,17,19-20,23,26,30,40H,6,9,11,13-14,16,18H2,1-5H3/t20-,23+,26+,30+,34-/m0/s1.

What are the key properties of [(2R,5R)-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-ethylpyrrolidin-2-yl]-[(6S)-6-methyl-4,7-diazaspiro[2.5]octan-7-yl]methanone?

[(2R,5R)-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-ethylpyrrolidin-2-yl]-[(6S)-6-methyl-4,7-diazaspiro[2.5]octan-7-yl]methanone has a molecular weight of 699.72 g/mol, XLogP of 6.89, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,5R)-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-ethylpyrrolidin-2-yl]-[(6S)-6-methyl-4,7-diazaspiro[2.5]octan-7-yl]methanone is sourced from PubChem (CID 87252857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).