[1-[3-tert-butyl-5-[2-[3-ethoxy-7-imino-2-(methylcarbamoyl)-5H-pyrrolo[3,4-b]pyridin-6-yl]acetyl]-2-methoxyphenyl]piperidin-4-yl] 2,2,2-trifluoroacetate

C31H38F3N5O6 — CID 67136695

About [1-[3-tert-butyl-5-[2-[3-ethoxy-7-imino-2-(methylcarbamoyl)-5H-pyrrolo[3,4-b]pyridin-6-yl]acetyl]-2-methoxyphenyl]piperidin-4-yl] 2,2,2-trifluoroacetate

[1-[3-tert-butyl-5-[2-[3-ethoxy-7-imino-2-(methylcarbamoyl)-5H-pyrrolo[3,4-b]pyridin-6-yl]acetyl]-2-methoxyphenyl]piperidin-4-yl] 2,2,2-trifluoroacetate (PubChem CID 67136695) has the molecular formula C31H38F3N5O6 and a molecular weight of 633.67 g/mol. Its IUPAC name is [1-[3-tert-butyl-5-[2-[3-ethoxy-7-imino-2-(methylcarbamoyl)-5H-pyrrolo[3,4-b]pyridin-6-yl]acetyl]-2-methoxyphenyl]piperidin-4-yl] 2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [1-[3-tert-butyl-5-[2-[3-ethoxy-7-imino-2-(methylcarbamoyl)-5H-pyrrolo[3,4-b]pyridin-6-yl]acetyl]-2-methoxyphenyl]piperidin-4-yl] 2,2,2-trifluoroacetate
• PubChem CID: 67136695
• Molecular Formula: C31H38F3N5O6
• Molecular Weight: 633.67 g/mol
• Exact Mass: 633.28
• IUPAC Name: [1-[3-tert-butyl-5-[2-[3-ethoxy-7-imino-2-(methylcarbamoyl)-5H-pyrrolo[3,4-b]pyridin-6-yl]acetyl]-2-methoxyphenyl]piperidin-4-yl] 2,2,2-trifluoroacetate
• SMILES: [H]/N=C1/c2nc(C(=O)NC)c(OCC)cc2CN1CC(=O)c1cc(N2CCC(OC(=O)C(F)(F)F)CC2)c(OC)c(C(C)(C)C)c1
• InChI: InChI=1S/C31H38F3N5O6/c1-7-44-23-14-18-15-39(27(35)24(18)37-25(23)28(41)36-5)16-22(40)17-12-20(30(2,3)4)26(43-6)21(13-17)38-10-8-19(9-11-38)45-29(42)31(32,33)34/h12-14,19,35H,7-11,15-16H2,1-6H3,(H,36,41)/b35-27-
• InChIKey: PJWXQWQTTZWIBA-LSWMGQQCSA-N
• XLogP: 4.24
• TPSA: 134.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	633.67
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-[3-tert-butyl-5-[2-[3-ethoxy-7-imino-2-(methylcarbamoyl)-5H-pyrrolo[3,4-b]pyridin-6-yl]acetyl]-2-methoxyphenyl]piperidin-4-yl] 2,2,2-trifluoroacetate?

The IUPAC name of [1-[3-tert-butyl-5-[2-[3-ethoxy-7-imino-2-(methylcarbamoyl)-5H-pyrrolo[3,4-b]pyridin-6-yl]acetyl]-2-methoxyphenyl]piperidin-4-yl] 2,2,2-trifluoroacetate (CID 67136695) is [1-[3-tert-butyl-5-[2-[3-ethoxy-7-imino-2-(methylcarbamoyl)-5H-pyrrolo[3,4-b]pyridin-6-yl]acetyl]-2-methoxyphenyl]piperidin-4-yl] 2,2,2-trifluoroacetate.

What is the SMILES notation for [1-[3-tert-butyl-5-[2-[3-ethoxy-7-imino-2-(methylcarbamoyl)-5H-pyrrolo[3,4-b]pyridin-6-yl]acetyl]-2-methoxyphenyl]piperidin-4-yl] 2,2,2-trifluoroacetate?

The canonical SMILES for [1-[3-tert-butyl-5-[2-[3-ethoxy-7-imino-2-(methylcarbamoyl)-5H-pyrrolo[3,4-b]pyridin-6-yl]acetyl]-2-methoxyphenyl]piperidin-4-yl] 2,2,2-trifluoroacetate is [H]/N=C1/c2nc(C(=O)NC)c(OCC)cc2CN1CC(=O)c1cc(N2CCC(OC(=O)C(F)(F)F)CC2)c(OC)c(C(C)(C)C)c1.

What is the InChIKey of [1-[3-tert-butyl-5-[2-[3-ethoxy-7-imino-2-(methylcarbamoyl)-5H-pyrrolo[3,4-b]pyridin-6-yl]acetyl]-2-methoxyphenyl]piperidin-4-yl] 2,2,2-trifluoroacetate?

The InChIKey is PJWXQWQTTZWIBA-LSWMGQQCSA-N. The full InChI is InChI=1S/C31H38F3N5O6/c1-7-44-23-14-18-15-39(27(35)24(18)37-25(23)28(41)36-5)16-22(40)17-12-20(30(2,3)4)26(43-6)21(13-17)38-10-8-19(9-11-38)45-29(42)31(32,33)34/h12-14,19,35H,7-11,15-16H2,1-6H3,(H,36,41)/b35-27-.

What are the key properties of [1-[3-tert-butyl-5-[2-[3-ethoxy-7-imino-2-(methylcarbamoyl)-5H-pyrrolo[3,4-b]pyridin-6-yl]acetyl]-2-methoxyphenyl]piperidin-4-yl] 2,2,2-trifluoroacetate?

[1-[3-tert-butyl-5-[2-[3-ethoxy-7-imino-2-(methylcarbamoyl)-5H-pyrrolo[3,4-b]pyridin-6-yl]acetyl]-2-methoxyphenyl]piperidin-4-yl] 2,2,2-trifluoroacetate has a molecular weight of 633.67 g/mol, XLogP of 4.24, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[3-tert-butyl-5-[2-[3-ethoxy-7-imino-2-(methylcarbamoyl)-5H-pyrrolo[3,4-b]pyridin-6-yl]acetyl]-2-methoxyphenyl]piperidin-4-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 67136695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).