tert-butyl 4-[[5-(6-azaspiro[2.5]octan-6-yl)-2-pyridinyl]amino]-2-(4-cyano-2,6-difluorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate

C31H30F2N6O3 — CID 122520353

About tert-butyl 4-[[5-(6-azaspiro[2.5]octan-6-yl)-2-pyridinyl]amino]-2-(4-cyano-2,6-difluorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate

tert-butyl 4-[[5-(6-azaspiro[2.5]octan-6-yl)-2-pyridinyl]amino]-2-(4-cyano-2,6-difluorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate (PubChem CID 122520353) has the molecular formula C31H30F2N6O3 and a molecular weight of 572.62 g/mol. Its IUPAC name is tert-butyl 4-[[5-(6-azaspiro[2.5]octan-6-yl)-2-pyridinyl]amino]-2-(4-cyano-2,6-difluorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[[5-(6-azaspiro[2.5]octan-6-yl)-2-pyridinyl]amino]-2-(4-cyano-2,6-difluorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate
• PubChem CID: 122520353
• Molecular Formula: C31H30F2N6O3
• Molecular Weight: 572.62 g/mol
• Exact Mass: 572.23
• IUPAC Name: tert-butyl 4-[[5-(6-azaspiro[2.5]octan-6-yl)-2-pyridinyl]amino]-2-(4-cyano-2,6-difluorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate
• SMILES: CC(C)(C)OC(=O)N1Cc2nc(-c3c(F)cc(C#N)cc3F)cc(Nc3ccc(N4CCC5(CC4)CC5)cn3)c2C1=O
• InChI: InChI=1S/C31H30F2N6O3/c1-30(2,3)42-29(41)39-17-24-27(28(39)40)23(14-22(36-24)26-20(32)12-18(15-34)13-21(26)33)37-25-5-4-19(16-35-25)38-10-8-31(6-7-31)9-11-38/h4-5,12-14,16H,6-11,17H2,1-3H3,(H,35,36,37)
• InChIKey: RNDTWHYXIHRDDD-UHFFFAOYSA-N
• XLogP: 6.31
• TPSA: 111.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.62
LogP ≤ 5	6.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[5-(6-azaspiro[2.5]octan-6-yl)-2-pyridinyl]amino]-2-(4-cyano-2,6-difluorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate?

The IUPAC name of tert-butyl 4-[[5-(6-azaspiro[2.5]octan-6-yl)-2-pyridinyl]amino]-2-(4-cyano-2,6-difluorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate (CID 122520353) is tert-butyl 4-[[5-(6-azaspiro[2.5]octan-6-yl)-2-pyridinyl]amino]-2-(4-cyano-2,6-difluorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate.

What is the SMILES notation for tert-butyl 4-[[5-(6-azaspiro[2.5]octan-6-yl)-2-pyridinyl]amino]-2-(4-cyano-2,6-difluorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate?

The canonical SMILES for tert-butyl 4-[[5-(6-azaspiro[2.5]octan-6-yl)-2-pyridinyl]amino]-2-(4-cyano-2,6-difluorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate is CC(C)(C)OC(=O)N1Cc2nc(-c3c(F)cc(C#N)cc3F)cc(Nc3ccc(N4CCC5(CC4)CC5)cn3)c2C1=O.

What is the InChIKey of tert-butyl 4-[[5-(6-azaspiro[2.5]octan-6-yl)-2-pyridinyl]amino]-2-(4-cyano-2,6-difluorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate?

The InChIKey is RNDTWHYXIHRDDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30F2N6O3/c1-30(2,3)42-29(41)39-17-24-27(28(39)40)23(14-22(36-24)26-20(32)12-18(15-34)13-21(26)33)37-25-5-4-19(16-35-25)38-10-8-31(6-7-31)9-11-38/h4-5,12-14,16H,6-11,17H2,1-3H3,(H,35,36,37).

What are the key properties of tert-butyl 4-[[5-(6-azaspiro[2.5]octan-6-yl)-2-pyridinyl]amino]-2-(4-cyano-2,6-difluorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate?

tert-butyl 4-[[5-(6-azaspiro[2.5]octan-6-yl)-2-pyridinyl]amino]-2-(4-cyano-2,6-difluorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate has a molecular weight of 572.62 g/mol, XLogP of 6.31, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[[5-(6-azaspiro[2.5]octan-6-yl)-2-pyridinyl]amino]-2-(4-cyano-2,6-difluorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate is sourced from PubChem (CID 122520353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).