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

C36H38F2N6O5 — CID 118348048

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

tert-butyl 4-[6-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-4-yl]amino]-3-pyridinyl]piperazine-1-carboxylate (PubChem CID 118348048) has the molecular formula C36H38F2N6O5 and a molecular weight of 672.73 g/mol. Its IUPAC name is tert-butyl 4-[6-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-4-yl]amino]-3-pyridinyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[6-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-4-yl]amino]-3-pyridinyl]piperazine-1-carboxylate
• PubChem CID: 118348048
• Molecular Formula: C36H38F2N6O5
• Molecular Weight: 672.73 g/mol
• Exact Mass: 672.29
• IUPAC Name: tert-butyl 4-[6-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-4-yl]amino]-3-pyridinyl]piperazine-1-carboxylate
• SMILES: COc1ccc(CN2Cc3nc(-c4c(F)cccc4F)cc(Nc4ccc(N5CCN(C(=O)OC(C)(C)C)CC5)cn4)c3C2=O)c(OC)c1
• InChI: InChI=1S/C36H38F2N6O5/c1-36(2,3)49-35(46)43-15-13-42(14-16-43)23-10-12-31(39-19-23)41-28-18-27(32-25(37)7-6-8-26(32)38)40-29-21-44(34(45)33(28)29)20-22-9-11-24(47-4)17-30(22)48-5/h6-12,17-19H,13-16,20-21H2,1-5H3,(H,39,40,41)
• InChIKey: HYBJNCABNBMQDG-UHFFFAOYSA-N
• XLogP: 6.40
• TPSA: 109.36 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	672.73
LogP ≤ 5	6.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of tert-butyl 4-[6-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-4-yl]amino]-3-pyridinyl]piperazine-1-carboxylate (CID 118348048) is tert-butyl 4-[6-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-4-yl]amino]-3-pyridinyl]piperazine-1-carboxylate.

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

The canonical SMILES for tert-butyl 4-[6-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-4-yl]amino]-3-pyridinyl]piperazine-1-carboxylate is COc1ccc(CN2Cc3nc(-c4c(F)cccc4F)cc(Nc4ccc(N5CCN(C(=O)OC(C)(C)C)CC5)cn4)c3C2=O)c(OC)c1.

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

The InChIKey is HYBJNCABNBMQDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38F2N6O5/c1-36(2,3)49-35(46)43-15-13-42(14-16-43)23-10-12-31(39-19-23)41-28-18-27(32-25(37)7-6-8-26(32)38)40-29-21-44(34(45)33(28)29)20-22-9-11-24(47-4)17-30(22)48-5/h6-12,17-19H,13-16,20-21H2,1-5H3,(H,39,40,41).

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

tert-butyl 4-[6-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-4-yl]amino]-3-pyridinyl]piperazine-1-carboxylate has a molecular weight of 672.73 g/mol, XLogP of 6.40, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[6-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-4-yl]amino]-3-pyridinyl]piperazine-1-carboxylate is sourced from PubChem (CID 118348048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).