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

C36H35F2N5O6 — CID 118348146

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

tert-butyl 3-[6-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-4-yl]amino]-3-pyridinyl]-2-oxopyrrolidine-1-carboxylate (PubChem CID 118348146) has the molecular formula C36H35F2N5O6 and a molecular weight of 671.70 g/mol. Its IUPAC name is tert-butyl 3-[6-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-4-yl]amino]-3-pyridinyl]-2-oxopyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[6-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-4-yl]amino]-3-pyridinyl]-2-oxopyrrolidine-1-carboxylate
• PubChem CID: 118348146
• Molecular Formula: C36H35F2N5O6
• Molecular Weight: 671.70 g/mol
• Exact Mass: 671.26
• IUPAC Name: tert-butyl 3-[6-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-4-yl]amino]-3-pyridinyl]-2-oxopyrrolidine-1-carboxylate
• SMILES: COc1ccc(CN2Cc3nc(-c4c(F)cccc4F)cc(Nc4ccc(C5CCN(C(=O)OC(C)(C)C)C5=O)cn4)c3C2=O)c(OC)c1
• InChI: InChI=1S/C36H35F2N5O6/c1-36(2,3)49-35(46)43-14-13-23(33(43)44)20-10-12-30(39-17-20)41-27-16-26(31-24(37)7-6-8-25(31)38)40-28-19-42(34(45)32(27)28)18-21-9-11-22(47-4)15-29(21)48-5/h6-12,15-17,23H,13-14,18-19H2,1-5H3,(H,39,40,41)
• InChIKey: LMUCGDXXPFQDEI-UHFFFAOYSA-N
• XLogP: 6.59
• TPSA: 123.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	671.70
LogP ≤ 5	6.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of tert-butyl 3-[6-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-4-yl]amino]-3-pyridinyl]-2-oxopyrrolidine-1-carboxylate (CID 118348146) is tert-butyl 3-[6-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-4-yl]amino]-3-pyridinyl]-2-oxopyrrolidine-1-carboxylate.

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

The canonical SMILES for tert-butyl 3-[6-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-4-yl]amino]-3-pyridinyl]-2-oxopyrrolidine-1-carboxylate is COc1ccc(CN2Cc3nc(-c4c(F)cccc4F)cc(Nc4ccc(C5CCN(C(=O)OC(C)(C)C)C5=O)cn4)c3C2=O)c(OC)c1.

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

The InChIKey is LMUCGDXXPFQDEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H35F2N5O6/c1-36(2,3)49-35(46)43-14-13-23(33(43)44)20-10-12-30(39-17-20)41-27-16-26(31-24(37)7-6-8-25(31)38)40-28-19-42(34(45)32(27)28)18-21-9-11-22(47-4)15-29(21)48-5/h6-12,15-17,23H,13-14,18-19H2,1-5H3,(H,39,40,41).

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

tert-butyl 3-[6-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-4-yl]amino]-3-pyridinyl]-2-oxopyrrolidine-1-carboxylate has a molecular weight of 671.70 g/mol, XLogP of 6.59, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[6-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-4-yl]amino]-3-pyridinyl]-2-oxopyrrolidine-1-carboxylate is sourced from PubChem (CID 118348146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).