3-O-tert-butyl 1-O-methyl 2-[6-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-hydroxypyrrolo[3,4-b]pyridin-4-yl]amino]-3-pyridinyl]propanedioate

C35H34F2N4O7 — CID 137037037

About 3-O-tert-butyl 1-O-methyl 2-[6-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-hydroxypyrrolo[3,4-b]pyridin-4-yl]amino]-3-pyridinyl]propanedioate

3-O-tert-butyl 1-O-methyl 2-[6-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-hydroxypyrrolo[3,4-b]pyridin-4-yl]amino]-3-pyridinyl]propanedioate (PubChem CID 137037037) has the molecular formula C35H34F2N4O7 and a molecular weight of 660.67 g/mol. Its IUPAC name is 3-O-tert-butyl 1-O-methyl 2-[6-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-hydroxypyrrolo[3,4-b]pyridin-4-yl]amino]-3-pyridinyl]propanedioate.

Molecular Properties

• Compound Name: 3-O-tert-butyl 1-O-methyl 2-[6-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-hydroxypyrrolo[3,4-b]pyridin-4-yl]amino]-3-pyridinyl]propanedioate
• PubChem CID: 137037037
• Molecular Formula: C35H34F2N4O7
• Molecular Weight: 660.67 g/mol
• Exact Mass: 660.24
• IUPAC Name: 3-O-tert-butyl 1-O-methyl 2-[6-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-hydroxypyrrolo[3,4-b]pyridin-4-yl]amino]-3-pyridinyl]propanedioate
• SMILES: COC(=O)C(C(=O)OC(C)(C)C)c1ccc(Nc2cc(-c3c(F)cccc3F)nc3cn(Cc4ccc(OC)cc4OC)c(O)c23)nc1
• InChI: InChI=1S/C35H34F2N4O7/c1-35(2,3)48-34(44)29(33(43)47-6)19-11-13-28(38-16-19)40-25-15-24(30-22(36)8-7-9-23(30)37)39-26-18-41(32(42)31(25)26)17-20-10-12-21(45-4)14-27(20)46-5/h7-16,18,29,42H,17H2,1-6H3,(H,38,40)
• InChIKey: HNQRTMMFQLYELW-UHFFFAOYSA-N
• XLogP: 6.49
• TPSA: 134.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	660.67
LogP ≤ 5	6.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-O-tert-butyl 1-O-methyl 2-[6-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-hydroxypyrrolo[3,4-b]pyridin-4-yl]amino]-3-pyridinyl]propanedioate?

The IUPAC name of 3-O-tert-butyl 1-O-methyl 2-[6-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-hydroxypyrrolo[3,4-b]pyridin-4-yl]amino]-3-pyridinyl]propanedioate (CID 137037037) is 3-O-tert-butyl 1-O-methyl 2-[6-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-hydroxypyrrolo[3,4-b]pyridin-4-yl]amino]-3-pyridinyl]propanedioate.

What is the SMILES notation for 3-O-tert-butyl 1-O-methyl 2-[6-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-hydroxypyrrolo[3,4-b]pyridin-4-yl]amino]-3-pyridinyl]propanedioate?

The canonical SMILES for 3-O-tert-butyl 1-O-methyl 2-[6-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-hydroxypyrrolo[3,4-b]pyridin-4-yl]amino]-3-pyridinyl]propanedioate is COC(=O)C(C(=O)OC(C)(C)C)c1ccc(Nc2cc(-c3c(F)cccc3F)nc3cn(Cc4ccc(OC)cc4OC)c(O)c23)nc1.

What is the InChIKey of 3-O-tert-butyl 1-O-methyl 2-[6-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-hydroxypyrrolo[3,4-b]pyridin-4-yl]amino]-3-pyridinyl]propanedioate?

The InChIKey is HNQRTMMFQLYELW-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34F2N4O7/c1-35(2,3)48-34(44)29(33(43)47-6)19-11-13-28(38-16-19)40-25-15-24(30-22(36)8-7-9-23(30)37)39-26-18-41(32(42)31(25)26)17-20-10-12-21(45-4)14-27(20)46-5/h7-16,18,29,42H,17H2,1-6H3,(H,38,40).

What are the key properties of 3-O-tert-butyl 1-O-methyl 2-[6-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-hydroxypyrrolo[3,4-b]pyridin-4-yl]amino]-3-pyridinyl]propanedioate?

3-O-tert-butyl 1-O-methyl 2-[6-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-hydroxypyrrolo[3,4-b]pyridin-4-yl]amino]-3-pyridinyl]propanedioate has a molecular weight of 660.67 g/mol, XLogP of 6.49, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-O-tert-butyl 1-O-methyl 2-[6-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-hydroxypyrrolo[3,4-b]pyridin-4-yl]amino]-3-pyridinyl]propanedioate is sourced from PubChem (CID 137037037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).