6-[2-[3-tert-butyl-5-(dimethylamino)-4-ethoxyphenyl]-2-oxoethyl]-3-ethoxy-N-methyl-7-(2,2,2-trifluoroacetyl)imino-5H-pyrrolo[3,4-b]pyridine-2-carboxamide

C29H36F3N5O5 — CID 58909935

About 6-[2-[3-tert-butyl-5-(dimethylamino)-4-ethoxyphenyl]-2-oxoethyl]-3-ethoxy-N-methyl-7-(2,2,2-trifluoroacetyl)imino-5H-pyrrolo[3,4-b]pyridine-2-carboxamide

6-[2-[3-tert-butyl-5-(dimethylamino)-4-ethoxyphenyl]-2-oxoethyl]-3-ethoxy-N-methyl-7-(2,2,2-trifluoroacetyl)imino-5H-pyrrolo[3,4-b]pyridine-2-carboxamide (PubChem CID 58909935) has the molecular formula C29H36F3N5O5 and a molecular weight of 591.63 g/mol. Its IUPAC name is 6-[2-[3-tert-butyl-5-(dimethylamino)-4-ethoxyphenyl]-2-oxoethyl]-3-ethoxy-N-methyl-7-(2,2,2-trifluoroacetyl)imino-5H-pyrrolo[3,4-b]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 6-[2-[3-tert-butyl-5-(dimethylamino)-4-ethoxyphenyl]-2-oxoethyl]-3-ethoxy-N-methyl-7-(2,2,2-trifluoroacetyl)imino-5H-pyrrolo[3,4-b]pyridine-2-carboxamide
• PubChem CID: 58909935
• Molecular Formula: C29H36F3N5O5
• Molecular Weight: 591.63 g/mol
• Exact Mass: 591.27
• IUPAC Name: 6-[2-[3-tert-butyl-5-(dimethylamino)-4-ethoxyphenyl]-2-oxoethyl]-3-ethoxy-N-methyl-7-(2,2,2-trifluoroacetyl)imino-5H-pyrrolo[3,4-b]pyridine-2-carboxamide
• SMILES: CCOc1cc2c(nc1C(=O)NC)/C(=N/C(=O)C(F)(F)F)N(CC(=O)c1cc(N(C)C)c(OCC)c(C(C)(C)C)c1)C2
• InChI: InChI=1S/C29H36F3N5O5/c1-9-41-21-13-17-14-37(25(35-27(40)29(30,31)32)22(17)34-23(21)26(39)33-6)15-20(38)16-11-18(28(3,4)5)24(42-10-2)19(12-16)36(7)8/h11-13H,9-10,14-15H2,1-8H3,(H,33,39)/b35-25-
• InChIKey: GNSFQDIXJQSIAJ-CKWSZQMZSA-N
• XLogP: 4.14
• TPSA: 113.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	591.63
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[2-[3-tert-butyl-5-(dimethylamino)-4-ethoxyphenyl]-2-oxoethyl]-3-ethoxy-N-methyl-7-(2,2,2-trifluoroacetyl)imino-5H-pyrrolo[3,4-b]pyridine-2-carboxamide?

The IUPAC name of 6-[2-[3-tert-butyl-5-(dimethylamino)-4-ethoxyphenyl]-2-oxoethyl]-3-ethoxy-N-methyl-7-(2,2,2-trifluoroacetyl)imino-5H-pyrrolo[3,4-b]pyridine-2-carboxamide (CID 58909935) is 6-[2-[3-tert-butyl-5-(dimethylamino)-4-ethoxyphenyl]-2-oxoethyl]-3-ethoxy-N-methyl-7-(2,2,2-trifluoroacetyl)imino-5H-pyrrolo[3,4-b]pyridine-2-carboxamide.

What is the SMILES notation for 6-[2-[3-tert-butyl-5-(dimethylamino)-4-ethoxyphenyl]-2-oxoethyl]-3-ethoxy-N-methyl-7-(2,2,2-trifluoroacetyl)imino-5H-pyrrolo[3,4-b]pyridine-2-carboxamide?

The canonical SMILES for 6-[2-[3-tert-butyl-5-(dimethylamino)-4-ethoxyphenyl]-2-oxoethyl]-3-ethoxy-N-methyl-7-(2,2,2-trifluoroacetyl)imino-5H-pyrrolo[3,4-b]pyridine-2-carboxamide is CCOc1cc2c(nc1C(=O)NC)/C(=N/C(=O)C(F)(F)F)N(CC(=O)c1cc(N(C)C)c(OCC)c(C(C)(C)C)c1)C2.

What is the InChIKey of 6-[2-[3-tert-butyl-5-(dimethylamino)-4-ethoxyphenyl]-2-oxoethyl]-3-ethoxy-N-methyl-7-(2,2,2-trifluoroacetyl)imino-5H-pyrrolo[3,4-b]pyridine-2-carboxamide?

The InChIKey is GNSFQDIXJQSIAJ-CKWSZQMZSA-N. The full InChI is InChI=1S/C29H36F3N5O5/c1-9-41-21-13-17-14-37(25(35-27(40)29(30,31)32)22(17)34-23(21)26(39)33-6)15-20(38)16-11-18(28(3,4)5)24(42-10-2)19(12-16)36(7)8/h11-13H,9-10,14-15H2,1-8H3,(H,33,39)/b35-25-.

What are the key properties of 6-[2-[3-tert-butyl-5-(dimethylamino)-4-ethoxyphenyl]-2-oxoethyl]-3-ethoxy-N-methyl-7-(2,2,2-trifluoroacetyl)imino-5H-pyrrolo[3,4-b]pyridine-2-carboxamide?

6-[2-[3-tert-butyl-5-(dimethylamino)-4-ethoxyphenyl]-2-oxoethyl]-3-ethoxy-N-methyl-7-(2,2,2-trifluoroacetyl)imino-5H-pyrrolo[3,4-b]pyridine-2-carboxamide has a molecular weight of 591.63 g/mol, XLogP of 4.14, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-[3-tert-butyl-5-(dimethylamino)-4-ethoxyphenyl]-2-oxoethyl]-3-ethoxy-N-methyl-7-(2,2,2-trifluoroacetyl)imino-5H-pyrrolo[3,4-b]pyridine-2-carboxamide is sourced from PubChem (CID 58909935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).