(7R)-1-(4-fluorophenyl)-5-oxo-7-(2,4,5-trimethoxyphenyl)-6,7-dihydro-4H-pyrrolo[3,2-b]pyridine-3-carboxylic acid

C23H21FN2O6 — CID 51971952

About (7R)-1-(4-fluorophenyl)-5-oxo-7-(2,4,5-trimethoxyphenyl)-6,7-dihydro-4H-pyrrolo[3,2-b]pyridine-3-carboxylic acid

(7R)-1-(4-fluorophenyl)-5-oxo-7-(2,4,5-trimethoxyphenyl)-6,7-dihydro-4H-pyrrolo[3,2-b]pyridine-3-carboxylic acid (PubChem CID 51971952) has the molecular formula C23H21FN2O6 and a molecular weight of 440.43 g/mol. Its IUPAC name is (7R)-1-(4-fluorophenyl)-5-oxo-7-(2,4,5-trimethoxyphenyl)-6,7-dihydro-4H-pyrrolo[3,2-b]pyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: (7R)-1-(4-fluorophenyl)-5-oxo-7-(2,4,5-trimethoxyphenyl)-6,7-dihydro-4H-pyrrolo[3,2-b]pyridine-3-carboxylic acid
• PubChem CID: 51971952
• Molecular Formula: C23H21FN2O6
• Molecular Weight: 440.43 g/mol
• Exact Mass: 440.14
• IUPAC Name: (7R)-1-(4-fluorophenyl)-5-oxo-7-(2,4,5-trimethoxyphenyl)-6,7-dihydro-4H-pyrrolo[3,2-b]pyridine-3-carboxylic acid
• SMILES: COc1cc(OC)c([C@H]2CC(=O)Nc3c(C(=O)O)cn(-c4ccc(F)cc4)c32)cc1OC
• InChI: InChI=1S/C23H21FN2O6/c1-30-17-10-19(32-3)18(31-2)8-14(17)15-9-20(27)25-21-16(23(28)29)11-26(22(15)21)13-6-4-12(24)5-7-13/h4-8,10-11,15H,9H2,1-3H3,(H,25,27)(H,28,29)/t15-/m1/s1
• InChIKey: PQUQBSCXFUQNJJ-OAHLLOKOSA-N
• XLogP: 3.81
• TPSA: 99.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	440.43
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (7R)-1-(4-fluorophenyl)-5-oxo-7-(2,4,5-trimethoxyphenyl)-6,7-dihydro-4H-pyrrolo[3,2-b]pyridine-3-carboxylic acid?

The IUPAC name of (7R)-1-(4-fluorophenyl)-5-oxo-7-(2,4,5-trimethoxyphenyl)-6,7-dihydro-4H-pyrrolo[3,2-b]pyridine-3-carboxylic acid (CID 51971952) is (7R)-1-(4-fluorophenyl)-5-oxo-7-(2,4,5-trimethoxyphenyl)-6,7-dihydro-4H-pyrrolo[3,2-b]pyridine-3-carboxylic acid.

What is the SMILES notation for (7R)-1-(4-fluorophenyl)-5-oxo-7-(2,4,5-trimethoxyphenyl)-6,7-dihydro-4H-pyrrolo[3,2-b]pyridine-3-carboxylic acid?

The canonical SMILES for (7R)-1-(4-fluorophenyl)-5-oxo-7-(2,4,5-trimethoxyphenyl)-6,7-dihydro-4H-pyrrolo[3,2-b]pyridine-3-carboxylic acid is COc1cc(OC)c([C@H]2CC(=O)Nc3c(C(=O)O)cn(-c4ccc(F)cc4)c32)cc1OC.

What is the InChIKey of (7R)-1-(4-fluorophenyl)-5-oxo-7-(2,4,5-trimethoxyphenyl)-6,7-dihydro-4H-pyrrolo[3,2-b]pyridine-3-carboxylic acid?

The InChIKey is PQUQBSCXFUQNJJ-OAHLLOKOSA-N. The full InChI is InChI=1S/C23H21FN2O6/c1-30-17-10-19(32-3)18(31-2)8-14(17)15-9-20(27)25-21-16(23(28)29)11-26(22(15)21)13-6-4-12(24)5-7-13/h4-8,10-11,15H,9H2,1-3H3,(H,25,27)(H,28,29)/t15-/m1/s1.

What are the key properties of (7R)-1-(4-fluorophenyl)-5-oxo-7-(2,4,5-trimethoxyphenyl)-6,7-dihydro-4H-pyrrolo[3,2-b]pyridine-3-carboxylic acid?

(7R)-1-(4-fluorophenyl)-5-oxo-7-(2,4,5-trimethoxyphenyl)-6,7-dihydro-4H-pyrrolo[3,2-b]pyridine-3-carboxylic acid has a molecular weight of 440.43 g/mol, XLogP of 3.81, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (7R)-1-(4-fluorophenyl)-5-oxo-7-(2,4,5-trimethoxyphenyl)-6,7-dihydro-4H-pyrrolo[3,2-b]pyridine-3-carboxylic acid is sourced from PubChem (CID 51971952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).