[(2R,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-methyl-4,7-diazaspiro[2.5]octan-7-yl]methanone

C33H36Cl2F2N6O2S — CID 87395648

About [(2R,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-methyl-4,7-diazaspiro[2.5]octan-7-yl]methanone

[(2R,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-methyl-4,7-diazaspiro[2.5]octan-7-yl]methanone (PubChem CID 87395648) has the molecular formula C33H36Cl2F2N6O2S and a molecular weight of 689.66 g/mol. Its IUPAC name is [(2R,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-methyl-4,7-diazaspiro[2.5]octan-7-yl]methanone.

Molecular Properties

• Compound Name: [(2R,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-methyl-4,7-diazaspiro[2.5]octan-7-yl]methanone
• PubChem CID: 87395648
• Molecular Formula: C33H36Cl2F2N6O2S
• Molecular Weight: 689.66 g/mol
• Exact Mass: 688.20
• IUPAC Name: [(2R,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-methyl-4,7-diazaspiro[2.5]octan-7-yl]methanone
• SMILES: CC(C)C1=C(C(=O)N2C[C@H](F)C[C@@H]2C(=O)N2CC3(CC3)NC[C@H]2C)SC2=N[C@@](C)(c3ccc(Cl)nc3)[C@@H](c3ccc(Cl)c(F)c3)N21
• InChI: InChI=1S/C33H36Cl2F2N6O2S/c1-17(2)26-27(30(45)41-15-21(36)12-24(41)29(44)42-16-33(9-10-33)39-13-18(42)3)46-31-40-32(4,20-6-8-25(35)38-14-20)28(43(26)31)19-5-7-22(34)23(37)11-19/h5-8,11,14,17-18,21,24,28,39H,9-10,12-13,15-16H2,1-4H3/t18-,21-,24-,28-,32+/m1/s1
• InChIKey: OKIDBNYMCUVSLU-AIUBPGCHSA-N
• XLogP: 6.06
• TPSA: 81.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	689.66
LogP ≤ 5	6.06
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,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-methyl-4,7-diazaspiro[2.5]octan-7-yl]methanone?

The IUPAC name of [(2R,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-methyl-4,7-diazaspiro[2.5]octan-7-yl]methanone (CID 87395648) is [(2R,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-methyl-4,7-diazaspiro[2.5]octan-7-yl]methanone.

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

The canonical SMILES for [(2R,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-methyl-4,7-diazaspiro[2.5]octan-7-yl]methanone is CC(C)C1=C(C(=O)N2C[C@H](F)C[C@@H]2C(=O)N2CC3(CC3)NC[C@H]2C)SC2=N[C@@](C)(c3ccc(Cl)nc3)[C@@H](c3ccc(Cl)c(F)c3)N21.

What is the InChIKey of [(2R,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-methyl-4,7-diazaspiro[2.5]octan-7-yl]methanone?

The InChIKey is OKIDBNYMCUVSLU-AIUBPGCHSA-N. The full InChI is InChI=1S/C33H36Cl2F2N6O2S/c1-17(2)26-27(30(45)41-15-21(36)12-24(41)29(44)42-16-33(9-10-33)39-13-18(42)3)46-31-40-32(4,20-6-8-25(35)38-14-20)28(43(26)31)19-5-7-22(34)23(37)11-19/h5-8,11,14,17-18,21,24,28,39H,9-10,12-13,15-16H2,1-4H3/t18-,21-,24-,28-,32+/m1/s1.

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

[(2R,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-methyl-4,7-diazaspiro[2.5]octan-7-yl]methanone has a molecular weight of 689.66 g/mol, XLogP of 6.06, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,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-methyl-4,7-diazaspiro[2.5]octan-7-yl]methanone is sourced from PubChem (CID 87395648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).