5-bromo-2-chloro-[1,3]thiazolo[5,4-b]pyridine;5-bromo-2-[(1S)-1-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]ethoxy]-[1,3]thiazolo[5,4-b]pyridine;(1R)-1-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]ethanol

C₃₆H₃₅Br₂ClF₆N₁₀O₂S₂ — CID 160575432

About 5-bromo-2-chloro-[1,3]thiazolo[5,4-b]pyridine;5-bromo-2-[(1S)-1-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]ethoxy]-[1,3]thiazolo[5,4-b]pyridine;(1R)-1-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]ethanol

5-bromo-2-chloro-[1,3]thiazolo[5,4-b]pyridine;5-bromo-2-[(1S)-1-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]ethoxy]-[1,3]thiazolo[5,4-b]pyridine;(1R)-1-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]ethanol (PubChem CID 160575432) has the molecular formula C₃₆H₃₅Br₂ClF₆N₁₀O₂S₂ and a molecular weight of 1013.13 g/mol. Its IUPAC name is 5-bromo-2-chloro-[1,3]thiazolo[5,4-b]pyridine;5-bromo-2-[(1S)-1-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]ethoxy]-[1,3]thiazolo[5,4-b]pyridine;(1R)-1-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]ethanol.

Molecular Properties

• Compound Name: 5-bromo-2-chloro-[1,3]thiazolo[5,4-b]pyridine;5-bromo-2-[(1S)-1-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]ethoxy]-[1,3]thiazolo[5,4-b]pyridine;(1R)-1-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]ethanol
• PubChem CID: 160575432
• Molecular Formula: C₃₆H₃₅Br₂ClF₆N₁₀O₂S₂
• Molecular Weight: 1013.13 g/mol
• Exact Mass: 1010.03
• IUPAC Name: 5-bromo-2-chloro-[1,3]thiazolo[5,4-b]pyridine;5-bromo-2-[(1S)-1-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]ethoxy]-[1,3]thiazolo[5,4-b]pyridine;(1R)-1-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]ethanol
• SMILES: C[C@@H](O)C1CCN(c2ncc(C(F)(F)F)cn2)CC1.C[C@H](Oc1nc2ccc(Br)nc2s1)C1CCN(c2ncc(C(F)(F)F)cn2)CC1.Clc1nc2ccc(Br)nc2s1
• InChI: InChI=1S/C18H17BrF3N5OS.C12H16F3N3O.C6H2BrClN2S/c1-10(28-17-25-13-2-3-14(19)26-15(13)29-17)11-4-6-27(7-5-11)16-23-8-12(9-24-16)18(20,21)22;1-8(19)9-2-4-18(5-3-9)11-16-6-10(7-17-11)12(13,14)15;7-4-2-1-3-5(10-4)11-6(8)9-3/h2-3,8-11H,4-7H2,1H3;6-9,19H,2-5H2,1H3;1-2H/t10-;8-;/m01./s1
• InChIKey: RBBWXBKVYQPPCN-TYYSFXPMSA-N
• XLogP: 10.15
• TPSA: 139.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 6
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1013.13
LogP ≤ 5	10.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-chloro-[1,3]thiazolo[5,4-b]pyridine;5-bromo-2-[(1S)-1-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]ethoxy]-[1,3]thiazolo[5,4-b]pyridine;(1R)-1-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]ethanol?

The IUPAC name of 5-bromo-2-chloro-[1,3]thiazolo[5,4-b]pyridine;5-bromo-2-[(1S)-1-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]ethoxy]-[1,3]thiazolo[5,4-b]pyridine;(1R)-1-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]ethanol (CID 160575432) is 5-bromo-2-chloro-[1,3]thiazolo[5,4-b]pyridine;5-bromo-2-[(1S)-1-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]ethoxy]-[1,3]thiazolo[5,4-b]pyridine;(1R)-1-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]ethanol.

What is the SMILES notation for 5-bromo-2-chloro-[1,3]thiazolo[5,4-b]pyridine;5-bromo-2-[(1S)-1-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]ethoxy]-[1,3]thiazolo[5,4-b]pyridine;(1R)-1-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]ethanol?

The canonical SMILES for 5-bromo-2-chloro-[1,3]thiazolo[5,4-b]pyridine;5-bromo-2-[(1S)-1-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]ethoxy]-[1,3]thiazolo[5,4-b]pyridine;(1R)-1-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]ethanol is C[C@@H](O)C1CCN(c2ncc(C(F)(F)F)cn2)CC1.C[C@H](Oc1nc2ccc(Br)nc2s1)C1CCN(c2ncc(C(F)(F)F)cn2)CC1.Clc1nc2ccc(Br)nc2s1.

What is the InChIKey of 5-bromo-2-chloro-[1,3]thiazolo[5,4-b]pyridine;5-bromo-2-[(1S)-1-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]ethoxy]-[1,3]thiazolo[5,4-b]pyridine;(1R)-1-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]ethanol?

The InChIKey is RBBWXBKVYQPPCN-TYYSFXPMSA-N. The full InChI is InChI=1S/C18H17BrF3N5OS.C12H16F3N3O.C6H2BrClN2S/c1-10(28-17-25-13-2-3-14(19)26-15(13)29-17)11-4-6-27(7-5-11)16-23-8-12(9-24-16)18(20,21)22;1-8(19)9-2-4-18(5-3-9)11-16-6-10(7-17-11)12(13,14)15;7-4-2-1-3-5(10-4)11-6(8)9-3/h2-3,8-11H,4-7H2,1H3;6-9,19H,2-5H2,1H3;1-2H/t10-;8-;/m01./s1.

What are the key properties of 5-bromo-2-chloro-[1,3]thiazolo[5,4-b]pyridine;5-bromo-2-[(1S)-1-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]ethoxy]-[1,3]thiazolo[5,4-b]pyridine;(1R)-1-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]ethanol?

5-bromo-2-chloro-[1,3]thiazolo[5,4-b]pyridine;5-bromo-2-[(1S)-1-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]ethoxy]-[1,3]thiazolo[5,4-b]pyridine;(1R)-1-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]ethanol has a molecular weight of 1013.13 g/mol, XLogP of 10.15, 6 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-2-chloro-[1,3]thiazolo[5,4-b]pyridine;5-bromo-2-[(1S)-1-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]ethoxy]-[1,3]thiazolo[5,4-b]pyridine;(1R)-1-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]ethanol is sourced from PubChem (CID 160575432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 160575432 — identifiers, structure, computed properties (public domain)

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