2-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-4-(trifluoromethyl)-1,3-thiazole;2-[1-(benzenesulfonyl)-5-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)pyrrolo[2,3-b]pyridin-3-yl]-4-(trifluoromethyl)-1,3-thiazole;2-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methane

C58H60BBrF6N6O10S4 — CID 161100980

About 2-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-4-(trifluoromethyl)-1,3-thiazole;2-[1-(benzenesulfonyl)-5-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)pyrrolo[2,3-b]pyridin-3-yl]-4-(trifluoromethyl)-1,3-thiazole;2-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methane

2-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-4-(trifluoromethyl)-1,3-thiazole;2-[1-(benzenesulfonyl)-5-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)pyrrolo[2,3-b]pyridin-3-yl]-4-(trifluoromethyl)-1,3-thiazole;2-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methane (PubChem CID 161100980) has the molecular formula C58H60BBrF6N6O10S4 and a molecular weight of 1334.12 g/mol. Its IUPAC name is 2-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-4-(trifluoromethyl)-1,3-thiazole;2-[1-(benzenesulfonyl)-5-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)pyrrolo[2,3-b]pyridin-3-yl]-4-(trifluoromethyl)-1,3-thiazole;2-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methane.

Molecular Properties

• Compound Name: 2-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-4-(trifluoromethyl)-1,3-thiazole;2-[1-(benzenesulfonyl)-5-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)pyrrolo[2,3-b]pyridin-3-yl]-4-(trifluoromethyl)-1,3-thiazole;2-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methane
• PubChem CID: 161100980
• Molecular Formula: C58H60BBrF6N6O10S4
• Molecular Weight: 1334.12 g/mol
• Exact Mass: 1332.24
• IUPAC Name: 2-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-4-(trifluoromethyl)-1,3-thiazole;2-[1-(benzenesulfonyl)-5-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)pyrrolo[2,3-b]pyridin-3-yl]-4-(trifluoromethyl)-1,3-thiazole;2-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methane
• SMILES: C.C.CC1(C)OB(C2=CCC3(CC2)OCCO3)OC1(C)C.O=S(=O)(c1ccccc1)n1cc(-c2nc(C(F)(F)F)cs2)c2cc(Br)cnc21.O=S(=O)(c1ccccc1)n1cc(-c2nc(C(F)(F)F)cs2)c2cc(C3=CCC4(CC3)OCCO4)cnc21
• InChI: InChI=1S/C25H20F3N3O4S2.C17H9BrF3N3O2S2.C14H23BO4.2CH4/c26-25(27,28)21-15-36-23(30-21)20-14-31(37(32,33)18-4-2-1-3-5-18)22-19(20)12-17(13-29-22)16-6-8-24(9-7-16)34-10-11-35-24;18-10-6-12-13(16-23-14(9-27-16)17(19,20)21)8-24(15(12)22-7-10)28(25,26)11-4-2-1-3-5-11;1-12(2)13(3,4)19-15(18-12)11-5-7-14(8-6-11)16-9-10-17-14;;/h1-6,12-15H,7-11H2;1-9H;5H,6-10H2,1-4H3;2*1H4
• InChIKey: UIKMQYUMKYYGGQ-UHFFFAOYSA-N
• XLogP: 14.65
• TPSA: 185.08 Ų
• H-Bond Acceptors: 18
• Rotatable Bonds: 8
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1334.12
LogP ≤ 5	14.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-4-(trifluoromethyl)-1,3-thiazole;2-[1-(benzenesulfonyl)-5-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)pyrrolo[2,3-b]pyridin-3-yl]-4-(trifluoromethyl)-1,3-thiazole;2-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methane?

The IUPAC name of 2-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-4-(trifluoromethyl)-1,3-thiazole;2-[1-(benzenesulfonyl)-5-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)pyrrolo[2,3-b]pyridin-3-yl]-4-(trifluoromethyl)-1,3-thiazole;2-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methane (CID 161100980) is 2-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-4-(trifluoromethyl)-1,3-thiazole;2-[1-(benzenesulfonyl)-5-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)pyrrolo[2,3-b]pyridin-3-yl]-4-(trifluoromethyl)-1,3-thiazole;2-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methane.

What is the SMILES notation for 2-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-4-(trifluoromethyl)-1,3-thiazole;2-[1-(benzenesulfonyl)-5-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)pyrrolo[2,3-b]pyridin-3-yl]-4-(trifluoromethyl)-1,3-thiazole;2-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methane?

The canonical SMILES for 2-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-4-(trifluoromethyl)-1,3-thiazole;2-[1-(benzenesulfonyl)-5-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)pyrrolo[2,3-b]pyridin-3-yl]-4-(trifluoromethyl)-1,3-thiazole;2-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methane is C.C.CC1(C)OB(C2=CCC3(CC2)OCCO3)OC1(C)C.O=S(=O)(c1ccccc1)n1cc(-c2nc(C(F)(F)F)cs2)c2cc(Br)cnc21.O=S(=O)(c1ccccc1)n1cc(-c2nc(C(F)(F)F)cs2)c2cc(C3=CCC4(CC3)OCCO4)cnc21.

What is the InChIKey of 2-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-4-(trifluoromethyl)-1,3-thiazole;2-[1-(benzenesulfonyl)-5-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)pyrrolo[2,3-b]pyridin-3-yl]-4-(trifluoromethyl)-1,3-thiazole;2-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methane?

The InChIKey is UIKMQYUMKYYGGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F3N3O4S2.C17H9BrF3N3O2S2.C14H23BO4.2CH4/c26-25(27,28)21-15-36-23(30-21)20-14-31(37(32,33)18-4-2-1-3-5-18)22-19(20)12-17(13-29-22)16-6-8-24(9-7-16)34-10-11-35-24;18-10-6-12-13(16-23-14(9-27-16)17(19,20)21)8-24(15(12)22-7-10)28(25,26)11-4-2-1-3-5-11;1-12(2)13(3,4)19-15(18-12)11-5-7-14(8-6-11)16-9-10-17-14;;/h1-6,12-15H,7-11H2;1-9H;5H,6-10H2,1-4H3;2*1H4.

What are the key properties of 2-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-4-(trifluoromethyl)-1,3-thiazole;2-[1-(benzenesulfonyl)-5-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)pyrrolo[2,3-b]pyridin-3-yl]-4-(trifluoromethyl)-1,3-thiazole;2-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methane?

2-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-4-(trifluoromethyl)-1,3-thiazole;2-[1-(benzenesulfonyl)-5-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)pyrrolo[2,3-b]pyridin-3-yl]-4-(trifluoromethyl)-1,3-thiazole;2-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methane has a molecular weight of 1334.12 g/mol, XLogP of 14.65, 8 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-4-(trifluoromethyl)-1,3-thiazole;2-[1-(benzenesulfonyl)-5-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)pyrrolo[2,3-b]pyridin-3-yl]-4-(trifluoromethyl)-1,3-thiazole;2-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methane is sourced from PubChem (CID 161100980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).