2-[1-(benzenesulfonyl)-5-(1,4-dioxaspiro[4.5]decan-8-yl)pyrrolo[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;methane

C52H50F6N6O8S4 — CID 157438559

About 2-[1-(benzenesulfonyl)-5-(1,4-dioxaspiro[4.5]decan-8-yl)pyrrolo[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;methane

2-[1-(benzenesulfonyl)-5-(1,4-dioxaspiro[4.5]decan-8-yl)pyrrolo[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;methane (PubChem CID 157438559) has the molecular formula C52H50F6N6O8S4 and a molecular weight of 1129.26 g/mol. Its IUPAC name is 2-[1-(benzenesulfonyl)-5-(1,4-dioxaspiro[4.5]decan-8-yl)pyrrolo[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;methane.

Molecular Properties

• Compound Name: 2-[1-(benzenesulfonyl)-5-(1,4-dioxaspiro[4.5]decan-8-yl)pyrrolo[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;methane
• PubChem CID: 157438559
• Molecular Formula: C52H50F6N6O8S4
• Molecular Weight: 1129.26 g/mol
• Exact Mass: 1128.25
• IUPAC Name: 2-[1-(benzenesulfonyl)-5-(1,4-dioxaspiro[4.5]decan-8-yl)pyrrolo[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;methane
• SMILES: C.C.O=S(=O)(c1ccccc1)n1cc(-c2nc(C(F)(F)F)cs2)c2cc(C3=CCC4(CC3)OCCO4)cnc21.O=S(=O)(c1ccccc1)n1cc(-c2nc(C(F)(F)F)cs2)c2cc(C3CCC4(CC3)OCCO4)cnc21
• InChI: InChI=1S/C25H22F3N3O4S2.C25H20F3N3O4S2.2CH4/c2*26-25(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;;/h1-5,12-16H,6-11H2;1-6,12-15H,7-11H2;2*1H4
• InChIKey: BRJWAQRRBICTID-UHFFFAOYSA-N
• XLogP: 12.81
• TPSA: 166.62 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 8
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1129.26
LogP ≤ 5	12.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of 2-[1-(benzenesulfonyl)-5-(1,4-dioxaspiro[4.5]decan-8-yl)pyrrolo[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;methane?

The IUPAC name of 2-[1-(benzenesulfonyl)-5-(1,4-dioxaspiro[4.5]decan-8-yl)pyrrolo[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;methane (CID 157438559) is 2-[1-(benzenesulfonyl)-5-(1,4-dioxaspiro[4.5]decan-8-yl)pyrrolo[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;methane.

What is the SMILES notation for 2-[1-(benzenesulfonyl)-5-(1,4-dioxaspiro[4.5]decan-8-yl)pyrrolo[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;methane?

The canonical SMILES for 2-[1-(benzenesulfonyl)-5-(1,4-dioxaspiro[4.5]decan-8-yl)pyrrolo[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;methane is C.C.O=S(=O)(c1ccccc1)n1cc(-c2nc(C(F)(F)F)cs2)c2cc(C3=CCC4(CC3)OCCO4)cnc21.O=S(=O)(c1ccccc1)n1cc(-c2nc(C(F)(F)F)cs2)c2cc(C3CCC4(CC3)OCCO4)cnc21.

What is the InChIKey of 2-[1-(benzenesulfonyl)-5-(1,4-dioxaspiro[4.5]decan-8-yl)pyrrolo[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;methane?

The InChIKey is BRJWAQRRBICTID-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F3N3O4S2.C25H20F3N3O4S2.2CH4/c2*26-25(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;;/h1-5,12-16H,6-11H2;1-6,12-15H,7-11H2;2*1H4.

What are the key properties of 2-[1-(benzenesulfonyl)-5-(1,4-dioxaspiro[4.5]decan-8-yl)pyrrolo[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;methane?

2-[1-(benzenesulfonyl)-5-(1,4-dioxaspiro[4.5]decan-8-yl)pyrrolo[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;methane has a molecular weight of 1129.26 g/mol, XLogP of 12.81, 8 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-(benzenesulfonyl)-5-(1,4-dioxaspiro[4.5]decan-8-yl)pyrrolo[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;methane is sourced from PubChem (CID 157438559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).