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

C36H37F2N5O5 — CID 122520194

About tert-butyl 6-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-4-yl]amino]-3,3-dimethyl-2H-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]-3,3-dimethyl-2H-pyrrolo[2,3-b]pyridine-1-carboxylate (PubChem CID 122520194) has the molecular formula C36H37F2N5O5 and a molecular weight of 657.72 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]-3,3-dimethyl-2H-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]-3,3-dimethyl-2H-pyrrolo[2,3-b]pyridine-1-carboxylate
• PubChem CID: 122520194
• Molecular Formula: C36H37F2N5O5
• Molecular Weight: 657.72 g/mol
• Exact Mass: 657.28
• 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]-3,3-dimethyl-2H-pyrrolo[2,3-b]pyridine-1-carboxylate
• SMILES: COc1ccc(CN2Cc3nc(-c4c(F)cccc4F)cc(Nc4ccc5c(n4)N(C(=O)OC(C)(C)C)CC5(C)C)c3C2=O)c(OC)c1
• InChI: InChI=1S/C36H37F2N5O5/c1-35(2,3)48-34(45)43-19-36(4,5)22-13-14-29(41-32(22)43)40-26-16-25(30-23(37)9-8-10-24(30)38)39-27-18-42(33(44)31(26)27)17-20-11-12-21(46-6)15-28(20)47-7/h8-16H,17-19H2,1-7H3,(H,39,40,41)
• InChIKey: BODKUKOMLHRJCE-UHFFFAOYSA-N
• XLogP: 7.37
• TPSA: 106.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	657.72
LogP ≤ 5	7.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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]-3,3-dimethyl-2H-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]-3,3-dimethyl-2H-pyrrolo[2,3-b]pyridine-1-carboxylate (CID 122520194) is tert-butyl 6-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-4-yl]amino]-3,3-dimethyl-2H-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]-3,3-dimethyl-2H-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]-3,3-dimethyl-2H-pyrrolo[2,3-b]pyridine-1-carboxylate is COc1ccc(CN2Cc3nc(-c4c(F)cccc4F)cc(Nc4ccc5c(n4)N(C(=O)OC(C)(C)C)CC5(C)C)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]-3,3-dimethyl-2H-pyrrolo[2,3-b]pyridine-1-carboxylate?

The InChIKey is BODKUKOMLHRJCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H37F2N5O5/c1-35(2,3)48-34(45)43-19-36(4,5)22-13-14-29(41-32(22)43)40-26-16-25(30-23(37)9-8-10-24(30)38)39-27-18-42(33(44)31(26)27)17-20-11-12-21(46-6)15-28(20)47-7/h8-16H,17-19H2,1-7H3,(H,39,40,41).

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]-3,3-dimethyl-2H-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]-3,3-dimethyl-2H-pyrrolo[2,3-b]pyridine-1-carboxylate has a molecular weight of 657.72 g/mol, XLogP of 7.37, 7 rotatable bonds, 1 hydrogen bond donors, and 8 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]-3,3-dimethyl-2H-pyrrolo[2,3-b]pyridine-1-carboxylate is sourced from PubChem (CID 122520194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).