2-[4-bromo-3-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole;2,6-difluorobenzoyl chloride;2,6-difluoro-N-[5-[1-(1,3-thiazol-2-yl)-3-(trifluoromethyl)pyrazol-4-yl]-2-pyridinyl]benzamide;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine;bis(5-[1-(1,3-thiazol-2-yl)-3-(trifluoromethyl)pyrazol-4-yl]pyridin-2-amine)

C68H49BBrClF16N20O4S4 — CID 158837369

About 2-[4-bromo-3-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole;2,6-difluorobenzoyl chloride;2,6-difluoro-N-[5-[1-(1,3-thiazol-2-yl)-3-(trifluoromethyl)pyrazol-4-yl]-2-pyridinyl]benzamide;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine;bis(5-[1-(1,3-thiazol-2-yl)-3-(trifluoromethyl)pyrazol-4-yl]pyridin-2-amine)

2-[4-bromo-3-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole;2,6-difluorobenzoyl chloride;2,6-difluoro-N-[5-[1-(1,3-thiazol-2-yl)-3-(trifluoromethyl)pyrazol-4-yl]-2-pyridinyl]benzamide;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine;bis(5-[1-(1,3-thiazol-2-yl)-3-(trifluoromethyl)pyrazol-4-yl]pyridin-2-amine) (PubChem CID 158837369) has the molecular formula C68H49BBrClF16N20O4S4 and a molecular weight of 1768.68 g/mol. Its IUPAC name is 2-[4-bromo-3-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole;2,6-difluorobenzoyl chloride;2,6-difluoro-N-[5-[1-(1,3-thiazol-2-yl)-3-(trifluoromethyl)pyrazol-4-yl]-2-pyridinyl]benzamide;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine;bis(5-[1-(1,3-thiazol-2-yl)-3-(trifluoromethyl)pyrazol-4-yl]pyridin-2-amine).

Molecular Properties

• Compound Name: 2-[4-bromo-3-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole;2,6-difluorobenzoyl chloride;2,6-difluoro-N-[5-[1-(1,3-thiazol-2-yl)-3-(trifluoromethyl)pyrazol-4-yl]-2-pyridinyl]benzamide;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine;bis(5-[1-(1,3-thiazol-2-yl)-3-(trifluoromethyl)pyrazol-4-yl]pyridin-2-amine)
• PubChem CID: 158837369
• Molecular Formula: C68H49BBrClF16N20O4S4
• Molecular Weight: 1768.68 g/mol
• Exact Mass: 1766.18
• IUPAC Name: 2-[4-bromo-3-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole;2,6-difluorobenzoyl chloride;2,6-difluoro-N-[5-[1-(1,3-thiazol-2-yl)-3-(trifluoromethyl)pyrazol-4-yl]-2-pyridinyl]benzamide;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine;bis(5-[1-(1,3-thiazol-2-yl)-3-(trifluoromethyl)pyrazol-4-yl]pyridin-2-amine)
• SMILES: CC1(C)OB(c2ccc(N)nc2)OC1(C)C.FC(F)(F)c1nn(-c2nccs2)cc1Br.Nc1ccc(-c2cn(-c3nccs3)nc2C(F)(F)F)cn1.Nc1ccc(-c2cn(-c3nccs3)nc2C(F)(F)F)cn1.O=C(Cl)c1c(F)cccc1F.O=C(Nc1ccc(-c2cn(-c3nccs3)nc2C(F)(F)F)cn1)c1c(F)cccc1F
• InChI: InChI=1S/C19H10F5N5OS.2C12H8F3N5S.C11H17BN2O2.C7H3BrF3N3S.C7H3ClF2O/c20-12-2-1-3-13(21)15(12)17(30)27-14-5-4-10(8-26-14)11-9-29(18-25-6-7-31-18)28-16(11)19(22,23)24;2*13-12(14,15)10-8(7-1-2-9(16)18-5-7)6-20(19-10)11-17-3-4-21-11;1-10(2)11(3,4)16-12(15-10)8-5-6-9(13)14-7-8;8-4-3-14(6-12-1-2-15-6)13-5(4)7(9,10)11;8-7(11)6-4(9)2-1-3-5(6)10/h1-9H,(H,26,27,30);2*1-6H,(H2,16,18);5-7H,1-4H3,(H2,13,14);1-3H;1-3H
• InChIKey: IXUOOJQMHSGORX-UHFFFAOYSA-N
• XLogP: 17.34
• TPSA: 317.09 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 27
• Rotatable Bonds: 11
• Heavy Atoms: 115
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1768.68
LogP ≤ 5	17.34
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-bromo-3-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole;2,6-difluorobenzoyl chloride;2,6-difluoro-N-[5-[1-(1,3-thiazol-2-yl)-3-(trifluoromethyl)pyrazol-4-yl]-2-pyridinyl]benzamide;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine;bis(5-[1-(1,3-thiazol-2-yl)-3-(trifluoromethyl)pyrazol-4-yl]pyridin-2-amine)?

The IUPAC name of 2-[4-bromo-3-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole;2,6-difluorobenzoyl chloride;2,6-difluoro-N-[5-[1-(1,3-thiazol-2-yl)-3-(trifluoromethyl)pyrazol-4-yl]-2-pyridinyl]benzamide;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine;bis(5-[1-(1,3-thiazol-2-yl)-3-(trifluoromethyl)pyrazol-4-yl]pyridin-2-amine) (CID 158837369) is 2-[4-bromo-3-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole;2,6-difluorobenzoyl chloride;2,6-difluoro-N-[5-[1-(1,3-thiazol-2-yl)-3-(trifluoromethyl)pyrazol-4-yl]-2-pyridinyl]benzamide;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine;bis(5-[1-(1,3-thiazol-2-yl)-3-(trifluoromethyl)pyrazol-4-yl]pyridin-2-amine).

What is the SMILES notation for 2-[4-bromo-3-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole;2,6-difluorobenzoyl chloride;2,6-difluoro-N-[5-[1-(1,3-thiazol-2-yl)-3-(trifluoromethyl)pyrazol-4-yl]-2-pyridinyl]benzamide;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine;bis(5-[1-(1,3-thiazol-2-yl)-3-(trifluoromethyl)pyrazol-4-yl]pyridin-2-amine)?

The canonical SMILES for 2-[4-bromo-3-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole;2,6-difluorobenzoyl chloride;2,6-difluoro-N-[5-[1-(1,3-thiazol-2-yl)-3-(trifluoromethyl)pyrazol-4-yl]-2-pyridinyl]benzamide;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine;bis(5-[1-(1,3-thiazol-2-yl)-3-(trifluoromethyl)pyrazol-4-yl]pyridin-2-amine) is CC1(C)OB(c2ccc(N)nc2)OC1(C)C.FC(F)(F)c1nn(-c2nccs2)cc1Br.Nc1ccc(-c2cn(-c3nccs3)nc2C(F)(F)F)cn1.Nc1ccc(-c2cn(-c3nccs3)nc2C(F)(F)F)cn1.O=C(Cl)c1c(F)cccc1F.O=C(Nc1ccc(-c2cn(-c3nccs3)nc2C(F)(F)F)cn1)c1c(F)cccc1F.

What is the InChIKey of 2-[4-bromo-3-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole;2,6-difluorobenzoyl chloride;2,6-difluoro-N-[5-[1-(1,3-thiazol-2-yl)-3-(trifluoromethyl)pyrazol-4-yl]-2-pyridinyl]benzamide;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine;bis(5-[1-(1,3-thiazol-2-yl)-3-(trifluoromethyl)pyrazol-4-yl]pyridin-2-amine)?

The InChIKey is IXUOOJQMHSGORX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H10F5N5OS.2C12H8F3N5S.C11H17BN2O2.C7H3BrF3N3S.C7H3ClF2O/c20-12-2-1-3-13(21)15(12)17(30)27-14-5-4-10(8-26-14)11-9-29(18-25-6-7-31-18)28-16(11)19(22,23)24;2*13-12(14,15)10-8(7-1-2-9(16)18-5-7)6-20(19-10)11-17-3-4-21-11;1-10(2)11(3,4)16-12(15-10)8-5-6-9(13)14-7-8;8-4-3-14(6-12-1-2-15-6)13-5(4)7(9,10)11;8-7(11)6-4(9)2-1-3-5(6)10/h1-9H,(H,26,27,30);2*1-6H,(H2,16,18);5-7H,1-4H3,(H2,13,14);1-3H;1-3H.

What are the key properties of 2-[4-bromo-3-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole;2,6-difluorobenzoyl chloride;2,6-difluoro-N-[5-[1-(1,3-thiazol-2-yl)-3-(trifluoromethyl)pyrazol-4-yl]-2-pyridinyl]benzamide;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine;bis(5-[1-(1,3-thiazol-2-yl)-3-(trifluoromethyl)pyrazol-4-yl]pyridin-2-amine)?

2-[4-bromo-3-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole;2,6-difluorobenzoyl chloride;2,6-difluoro-N-[5-[1-(1,3-thiazol-2-yl)-3-(trifluoromethyl)pyrazol-4-yl]-2-pyridinyl]benzamide;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine;bis(5-[1-(1,3-thiazol-2-yl)-3-(trifluoromethyl)pyrazol-4-yl]pyridin-2-amine) has a molecular weight of 1768.68 g/mol, XLogP of 17.34, 11 rotatable bonds, 4 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-bromo-3-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole;2,6-difluorobenzoyl chloride;2,6-difluoro-N-[5-[1-(1,3-thiazol-2-yl)-3-(trifluoromethyl)pyrazol-4-yl]-2-pyridinyl]benzamide;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine;bis(5-[1-(1,3-thiazol-2-yl)-3-(trifluoromethyl)pyrazol-4-yl]pyridin-2-amine) is sourced from PubChem (CID 158837369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).