1-(benzenesulfonyl)-5-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-3-[1-(trifluoromethyl)pyrazol-4-yl]-2,3-dihydropyrrolo[2,3-b]pyridine

C25H23F3N4O4S — CID 69052525

About 1-(benzenesulfonyl)-5-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-3-[1-(trifluoromethyl)pyrazol-4-yl]-2,3-dihydropyrrolo[2,3-b]pyridine

1-(benzenesulfonyl)-5-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-3-[1-(trifluoromethyl)pyrazol-4-yl]-2,3-dihydropyrrolo[2,3-b]pyridine (PubChem CID 69052525) has the molecular formula C25H23F3N4O4S and a molecular weight of 532.54 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-5-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-3-[1-(trifluoromethyl)pyrazol-4-yl]-2,3-dihydropyrrolo[2,3-b]pyridine.

Molecular Properties

• Compound Name: 1-(benzenesulfonyl)-5-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-3-[1-(trifluoromethyl)pyrazol-4-yl]-2,3-dihydropyrrolo[2,3-b]pyridine
• PubChem CID: 69052525
• Molecular Formula: C25H23F3N4O4S
• Molecular Weight: 532.54 g/mol
• Exact Mass: 532.14
• IUPAC Name: 1-(benzenesulfonyl)-5-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-3-[1-(trifluoromethyl)pyrazol-4-yl]-2,3-dihydropyrrolo[2,3-b]pyridine
• SMILES: O=S(=O)(c1ccccc1)N1CC(c2cnn(C(F)(F)F)c2)c2cc(C3=CCC4(CC3)OCCO4)cnc21
• InChI: InChI=1S/C25H23F3N4O4S/c26-25(27,28)32-15-19(14-30-32)22-16-31(37(33,34)20-4-2-1-3-5-20)23-21(22)12-18(13-29-23)17-6-8-24(9-7-17)35-10-11-36-24/h1-6,12-15,22H,7-11,16H2
• InChIKey: SXARFVPPJQJSIF-UHFFFAOYSA-N
• XLogP: 4.41
• TPSA: 86.55 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.54
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-5-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-3-[1-(trifluoromethyl)pyrazol-4-yl]-2,3-dihydropyrrolo[2,3-b]pyridine?

The IUPAC name of 1-(benzenesulfonyl)-5-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-3-[1-(trifluoromethyl)pyrazol-4-yl]-2,3-dihydropyrrolo[2,3-b]pyridine (CID 69052525) is 1-(benzenesulfonyl)-5-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-3-[1-(trifluoromethyl)pyrazol-4-yl]-2,3-dihydropyrrolo[2,3-b]pyridine.

What is the SMILES notation for 1-(benzenesulfonyl)-5-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-3-[1-(trifluoromethyl)pyrazol-4-yl]-2,3-dihydropyrrolo[2,3-b]pyridine?

The canonical SMILES for 1-(benzenesulfonyl)-5-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-3-[1-(trifluoromethyl)pyrazol-4-yl]-2,3-dihydropyrrolo[2,3-b]pyridine is O=S(=O)(c1ccccc1)N1CC(c2cnn(C(F)(F)F)c2)c2cc(C3=CCC4(CC3)OCCO4)cnc21.

What is the InChIKey of 1-(benzenesulfonyl)-5-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-3-[1-(trifluoromethyl)pyrazol-4-yl]-2,3-dihydropyrrolo[2,3-b]pyridine?

The InChIKey is SXARFVPPJQJSIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F3N4O4S/c26-25(27,28)32-15-19(14-30-32)22-16-31(37(33,34)20-4-2-1-3-5-20)23-21(22)12-18(13-29-23)17-6-8-24(9-7-17)35-10-11-36-24/h1-6,12-15,22H,7-11,16H2.

What are the key properties of 1-(benzenesulfonyl)-5-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-3-[1-(trifluoromethyl)pyrazol-4-yl]-2,3-dihydropyrrolo[2,3-b]pyridine?

1-(benzenesulfonyl)-5-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-3-[1-(trifluoromethyl)pyrazol-4-yl]-2,3-dihydropyrrolo[2,3-b]pyridine has a molecular weight of 532.54 g/mol, XLogP of 4.41, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(benzenesulfonyl)-5-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-3-[1-(trifluoromethyl)pyrazol-4-yl]-2,3-dihydropyrrolo[2,3-b]pyridine is sourced from PubChem (CID 69052525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).