[(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-ethyl-4,7-diazaspiro[2.5]octan-7-yl]methanone

C34H38Cl2F2N6O2S — CID 46840822

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-ethyl-4,7-diazaspiro[2.5]octan-7-yl]methanone

[(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-ethyl-4,7-diazaspiro[2.5]octan-7-yl]methanone (PubChem CID 46840822) has the molecular formula C34H38Cl2F2N6O2S and a molecular weight of 703.69 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-ethyl-4,7-diazaspiro[2.5]octan-7-yl]methanone.

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-ethyl-4,7-diazaspiro[2.5]octan-7-yl]methanone
• PubChem CID: 46840822
• Molecular Formula: C34H38Cl2F2N6O2S
• Molecular Weight: 703.69 g/mol
• Exact Mass: 702.21
• 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-ethyl-4,7-diazaspiro[2.5]octan-7-yl]methanone
• SMILES: CC[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/C34H38Cl2F2N6O2S/c1-5-22-15-40-34(10-11-34)17-43(22)30(45)25-13-21(37)16-42(25)31(46)28-27(18(2)3)44-29(19-6-8-23(35)24(38)12-19)33(4,41-32(44)47-28)20-7-9-26(36)39-14-20/h6-9,12,14,18,21-22,25,29,40H,5,10-11,13,15-17H2,1-4H3/t21-,22-,25+,29-,33+/m1/s1
• InChIKey: QUYOIFDRHGZSFZ-YABFKZQLSA-N
• XLogP: 6.45
• 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	703.69
LogP ≤ 5	6.45
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 [(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-ethyl-4,7-diazaspiro[2.5]octan-7-yl]methanone?

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-ethyl-4,7-diazaspiro[2.5]octan-7-yl]methanone (CID 46840822) 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-ethyl-4,7-diazaspiro[2.5]octan-7-yl]methanone.

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-ethyl-4,7-diazaspiro[2.5]octan-7-yl]methanone?

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-ethyl-4,7-diazaspiro[2.5]octan-7-yl]methanone is CC[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-ethyl-4,7-diazaspiro[2.5]octan-7-yl]methanone?

The InChIKey is QUYOIFDRHGZSFZ-YABFKZQLSA-N. The full InChI is InChI=1S/C34H38Cl2F2N6O2S/c1-5-22-15-40-34(10-11-34)17-43(22)30(45)25-13-21(37)16-42(25)31(46)28-27(18(2)3)44-29(19-6-8-23(35)24(38)12-19)33(4,41-32(44)47-28)20-7-9-26(36)39-14-20/h6-9,12,14,18,21-22,25,29,40H,5,10-11,13,15-17H2,1-4H3/t21-,22-,25+,29-,33+/m1/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-ethyl-4,7-diazaspiro[2.5]octan-7-yl]methanone?

[(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-ethyl-4,7-diazaspiro[2.5]octan-7-yl]methanone has a molecular weight of 703.69 g/mol, XLogP of 6.45, 6 rotatable bonds, 1 hydrogen bond donors, and 7 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-ethyl-4,7-diazaspiro[2.5]octan-7-yl]methanone is sourced from PubChem (CID 46840822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).