tert-butyl 6-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-4-yl]amino]pyrrolo[2,3-b]pyridine-1-carboxylate

C34H31F2N5O5 — CID 122520362

About tert-butyl 6-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-4-yl]amino]pyrrolo[2,3-b]pyridine-1-carboxylate

tert-butyl 6-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-4-yl]amino]pyrrolo[2,3-b]pyridine-1-carboxylate (PubChem CID 122520362) has the molecular formula C34H31F2N5O5 and a molecular weight of 627.65 g/mol. Its IUPAC name is tert-butyl 6-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-4-yl]amino]pyrrolo[2,3-b]pyridine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 6-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-4-yl]amino]pyrrolo[2,3-b]pyridine-1-carboxylate
• PubChem CID: 122520362
• Molecular Formula: C34H31F2N5O5
• Molecular Weight: 627.65 g/mol
• Exact Mass: 627.23
• IUPAC Name: tert-butyl 6-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-4-yl]amino]pyrrolo[2,3-b]pyridine-1-carboxylate
• SMILES: COc1ccc(CN2Cc3nc(-c4c(F)cccc4F)cc(Nc4ccc5ccn(C(=O)OC(C)(C)C)c5n4)c3C2=O)c(OC)c1
• InChI: InChI=1S/C34H31F2N5O5/c1-34(2,3)46-33(43)41-14-13-19-10-12-28(39-31(19)41)38-25-16-24(29-22(35)7-6-8-23(29)36)37-26-18-40(32(42)30(25)26)17-20-9-11-21(44-4)15-27(20)45-5/h6-16H,17-18H2,1-5H3,(H,37,38,39)
• InChIKey: BOYDSZLSBJNANI-UHFFFAOYSA-N
• XLogP: 7.08
• TPSA: 107.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.65
LogP ≤ 5	7.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-4-yl]amino]pyrrolo[2,3-b]pyridine-1-carboxylate?

The IUPAC name of tert-butyl 6-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-4-yl]amino]pyrrolo[2,3-b]pyridine-1-carboxylate (CID 122520362) is tert-butyl 6-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-4-yl]amino]pyrrolo[2,3-b]pyridine-1-carboxylate.

What is the SMILES notation for tert-butyl 6-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-4-yl]amino]pyrrolo[2,3-b]pyridine-1-carboxylate?

The canonical SMILES for tert-butyl 6-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-4-yl]amino]pyrrolo[2,3-b]pyridine-1-carboxylate is COc1ccc(CN2Cc3nc(-c4c(F)cccc4F)cc(Nc4ccc5ccn(C(=O)OC(C)(C)C)c5n4)c3C2=O)c(OC)c1.

What is the InChIKey of tert-butyl 6-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-4-yl]amino]pyrrolo[2,3-b]pyridine-1-carboxylate?

The InChIKey is BOYDSZLSBJNANI-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31F2N5O5/c1-34(2,3)46-33(43)41-14-13-19-10-12-28(39-31(19)41)38-25-16-24(29-22(35)7-6-8-23(29)36)37-26-18-40(32(42)30(25)26)17-20-9-11-21(44-4)15-27(20)45-5/h6-16H,17-18H2,1-5H3,(H,37,38,39).

What are the key properties of tert-butyl 6-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-4-yl]amino]pyrrolo[2,3-b]pyridine-1-carboxylate?

tert-butyl 6-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-4-yl]amino]pyrrolo[2,3-b]pyridine-1-carboxylate has a molecular weight of 627.65 g/mol, XLogP of 7.08, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 6-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-4-yl]amino]pyrrolo[2,3-b]pyridine-1-carboxylate is sourced from PubChem (CID 122520362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).