tert-butyl 4-[[2-[3-[2-[2,2-difluoroethyl(propan-2-yl)carbamoyl]-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

C33H38F3N7O5 — CID 176923172

About tert-butyl 4-[[2-[3-[2-[2,2-difluoroethyl(propan-2-yl)carbamoyl]-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-[3-[2-[2,2-difluoroethyl(propan-2-yl)carbamoyl]-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 176923172) has the molecular formula C33H38F3N7O5 and a molecular weight of 669.71 g/mol. Its IUPAC name is tert-butyl 4-[[2-[3-[2-[2,2-difluoroethyl(propan-2-yl)carbamoyl]-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-[3-[2-[2,2-difluoroethyl(propan-2-yl)carbamoyl]-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: 176923172
• Molecular Formula: C33H38F3N7O5
• Molecular Weight: 669.71 g/mol
• Exact Mass: 669.29
• IUPAC Name: tert-butyl 4-[[2-[3-[2-[2,2-difluoroethyl(propan-2-yl)carbamoyl]-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(CC(F)F)C(=O)c1cc(F)ccc1Oc1nncc(N2CC3(CC(Oc4ccnc5c4CN(C(=O)OC(C)(C)C)C5)C3)C2)n1
• InChI: InChI=1S/C33H38F3N7O5/c1-19(2)43(16-27(35)36)29(44)22-10-20(34)6-7-25(22)47-30-39-28(13-38-40-30)42-17-33(18-42)11-21(12-33)46-26-8-9-37-24-15-41(14-23(24)26)31(45)48-32(3,4)5/h6-10,13,19,21,27H,11-12,14-18H2,1-5H3
• InChIKey: XXIAYSZLEURGJX-UHFFFAOYSA-N
• XLogP: 5.61
• TPSA: 123.11 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	669.71
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[2-[3-[2-[2,2-difluoroethyl(propan-2-yl)carbamoyl]-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-[3-[2-[2,2-difluoroethyl(propan-2-yl)carbamoyl]-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 176923172) is tert-butyl 4-[[2-[3-[2-[2,2-difluoroethyl(propan-2-yl)carbamoyl]-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-[3-[2-[2,2-difluoroethyl(propan-2-yl)carbamoyl]-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-[3-[2-[2,2-difluoroethyl(propan-2-yl)carbamoyl]-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(CC(F)F)C(=O)c1cc(F)ccc1Oc1nncc(N2CC3(CC(Oc4ccnc5c4CN(C(=O)OC(C)(C)C)C5)C3)C2)n1.

What is the InChIKey of tert-butyl 4-[[2-[3-[2-[2,2-difluoroethyl(propan-2-yl)carbamoyl]-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 XXIAYSZLEURGJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38F3N7O5/c1-19(2)43(16-27(35)36)29(44)22-10-20(34)6-7-25(22)47-30-39-28(13-38-40-30)42-17-33(18-42)11-21(12-33)46-26-8-9-37-24-15-41(14-23(24)26)31(45)48-32(3,4)5/h6-10,13,19,21,27H,11-12,14-18H2,1-5H3.

What are the key properties of tert-butyl 4-[[2-[3-[2-[2,2-difluoroethyl(propan-2-yl)carbamoyl]-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-[3-[2-[2,2-difluoroethyl(propan-2-yl)carbamoyl]-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 669.71 g/mol, XLogP of 5.61, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[[2-[3-[2-[2,2-difluoroethyl(propan-2-yl)carbamoyl]-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 176923172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).