tert-butyl 4-[[2-[6-[2-[(3,3-difluorocyclobutyl)-propan-2-ylcarbamoyl]-4-fluorophenoxy]-1,2,4-triazin-5-yl]-2-azaspiro[3.3]heptan-6-yl]oxy]-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxylate

C35H40F3N7O5 — CID 176923284

About tert-butyl 4-[[2-[6-[2-[(3,3-difluorocyclobutyl)-propan-2-ylcarbamoyl]-4-fluorophenoxy]-1,2,4-triazin-5-yl]-2-azaspiro[3.3]heptan-6-yl]oxy]-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxylate

tert-butyl 4-[[2-[6-[2-[(3,3-difluorocyclobutyl)-propan-2-ylcarbamoyl]-4-fluorophenoxy]-1,2,4-triazin-5-yl]-2-azaspiro[3.3]heptan-6-yl]oxy]-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxylate (PubChem CID 176923284) has the molecular formula C35H40F3N7O5 and a molecular weight of 695.74 g/mol. Its IUPAC name is tert-butyl 4-[[2-[6-[2-[(3,3-difluorocyclobutyl)-propan-2-ylcarbamoyl]-4-fluorophenoxy]-1,2,4-triazin-5-yl]-2-azaspiro[3.3]heptan-6-yl]oxy]-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[[2-[6-[2-[(3,3-difluorocyclobutyl)-propan-2-ylcarbamoyl]-4-fluorophenoxy]-1,2,4-triazin-5-yl]-2-azaspiro[3.3]heptan-6-yl]oxy]-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxylate
• PubChem CID: 176923284
• Molecular Formula: C35H40F3N7O5
• Molecular Weight: 695.74 g/mol
• Exact Mass: 695.30
• IUPAC Name: tert-butyl 4-[[2-[6-[2-[(3,3-difluorocyclobutyl)-propan-2-ylcarbamoyl]-4-fluorophenoxy]-1,2,4-triazin-5-yl]-2-azaspiro[3.3]heptan-6-yl]oxy]-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxylate
• SMILES: CC(C)N(C(=O)c1cc(F)ccc1Oc1nncnc1N1CC2(CC(Oc3ccnc4c3CN(C(=O)OC(C)(C)C)C4)C2)C1)C1CC(F)(F)C1
• InChI: InChI=1S/C35H40F3N7O5/c1-20(2)45(22-11-35(37,38)12-22)31(46)24-10-21(36)6-7-27(24)49-30-29(40-19-41-42-30)44-17-34(18-44)13-23(14-34)48-28-8-9-39-26-16-43(15-25(26)28)32(47)50-33(3,4)5/h6-10,19-20,22-23H,11-18H2,1-5H3
• InChIKey: TYYBRPNUQWYROL-UHFFFAOYSA-N
• XLogP: 6.14
• TPSA: 123.11 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	695.74
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[2-[6-[2-[(3,3-difluorocyclobutyl)-propan-2-ylcarbamoyl]-4-fluorophenoxy]-1,2,4-triazin-5-yl]-2-azaspiro[3.3]heptan-6-yl]oxy]-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxylate?

The IUPAC name of tert-butyl 4-[[2-[6-[2-[(3,3-difluorocyclobutyl)-propan-2-ylcarbamoyl]-4-fluorophenoxy]-1,2,4-triazin-5-yl]-2-azaspiro[3.3]heptan-6-yl]oxy]-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxylate (CID 176923284) is tert-butyl 4-[[2-[6-[2-[(3,3-difluorocyclobutyl)-propan-2-ylcarbamoyl]-4-fluorophenoxy]-1,2,4-triazin-5-yl]-2-azaspiro[3.3]heptan-6-yl]oxy]-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxylate.

What is the SMILES notation for tert-butyl 4-[[2-[6-[2-[(3,3-difluorocyclobutyl)-propan-2-ylcarbamoyl]-4-fluorophenoxy]-1,2,4-triazin-5-yl]-2-azaspiro[3.3]heptan-6-yl]oxy]-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxylate?

The canonical SMILES for tert-butyl 4-[[2-[6-[2-[(3,3-difluorocyclobutyl)-propan-2-ylcarbamoyl]-4-fluorophenoxy]-1,2,4-triazin-5-yl]-2-azaspiro[3.3]heptan-6-yl]oxy]-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxylate is CC(C)N(C(=O)c1cc(F)ccc1Oc1nncnc1N1CC2(CC(Oc3ccnc4c3CN(C(=O)OC(C)(C)C)C4)C2)C1)C1CC(F)(F)C1.

What is the InChIKey of tert-butyl 4-[[2-[6-[2-[(3,3-difluorocyclobutyl)-propan-2-ylcarbamoyl]-4-fluorophenoxy]-1,2,4-triazin-5-yl]-2-azaspiro[3.3]heptan-6-yl]oxy]-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxylate?

The InChIKey is TYYBRPNUQWYROL-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H40F3N7O5/c1-20(2)45(22-11-35(37,38)12-22)31(46)24-10-21(36)6-7-27(24)49-30-29(40-19-41-42-30)44-17-34(18-44)13-23(14-34)48-28-8-9-39-26-16-43(15-25(26)28)32(47)50-33(3,4)5/h6-10,19-20,22-23H,11-18H2,1-5H3.

What are the key properties of tert-butyl 4-[[2-[6-[2-[(3,3-difluorocyclobutyl)-propan-2-ylcarbamoyl]-4-fluorophenoxy]-1,2,4-triazin-5-yl]-2-azaspiro[3.3]heptan-6-yl]oxy]-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxylate?

tert-butyl 4-[[2-[6-[2-[(3,3-difluorocyclobutyl)-propan-2-ylcarbamoyl]-4-fluorophenoxy]-1,2,4-triazin-5-yl]-2-azaspiro[3.3]heptan-6-yl]oxy]-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxylate has a molecular weight of 695.74 g/mol, XLogP of 6.14, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[[2-[6-[2-[(3,3-difluorocyclobutyl)-propan-2-ylcarbamoyl]-4-fluorophenoxy]-1,2,4-triazin-5-yl]-2-azaspiro[3.3]heptan-6-yl]oxy]-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxylate is sourced from PubChem (CID 176923284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).