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

C23H17F3N2O5 — CID 95166518

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

(7R)-7-(4-methoxycarbonylphenyl)-5-oxo-1-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrrolo[3,2-b]pyridine-3-carboxylic acid (PubChem CID 95166518) has the molecular formula C23H17F3N2O5 and a molecular weight of 458.39 g/mol. Its IUPAC name is (7R)-7-(4-methoxycarbonylphenyl)-5-oxo-1-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrrolo[3,2-b]pyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: (7R)-7-(4-methoxycarbonylphenyl)-5-oxo-1-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrrolo[3,2-b]pyridine-3-carboxylic acid
• PubChem CID: 95166518
• Molecular Formula: C23H17F3N2O5
• Molecular Weight: 458.39 g/mol
• Exact Mass: 458.11
• IUPAC Name: (7R)-7-(4-methoxycarbonylphenyl)-5-oxo-1-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrrolo[3,2-b]pyridine-3-carboxylic acid
• SMILES: COC(=O)c1ccc([C@H]2CC(=O)Nc3c(C(=O)O)cn(-c4cccc(C(F)(F)F)c4)c32)cc1
• InChI: InChI=1S/C23H17F3N2O5/c1-33-22(32)13-7-5-12(6-8-13)16-10-18(29)27-19-17(21(30)31)11-28(20(16)19)15-4-2-3-14(9-15)23(24,25)26/h2-9,11,16H,10H2,1H3,(H,27,29)(H,30,31)/t16-/m1/s1
• InChIKey: LGRPQLWILFDGEY-MRXNPFEDSA-N
• XLogP: 4.45
• TPSA: 97.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	458.39
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of (7R)-7-(4-methoxycarbonylphenyl)-5-oxo-1-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrrolo[3,2-b]pyridine-3-carboxylic acid (CID 95166518) is (7R)-7-(4-methoxycarbonylphenyl)-5-oxo-1-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrrolo[3,2-b]pyridine-3-carboxylic acid.

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

The canonical SMILES for (7R)-7-(4-methoxycarbonylphenyl)-5-oxo-1-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrrolo[3,2-b]pyridine-3-carboxylic acid is COC(=O)c1ccc([C@H]2CC(=O)Nc3c(C(=O)O)cn(-c4cccc(C(F)(F)F)c4)c32)cc1.

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

The InChIKey is LGRPQLWILFDGEY-MRXNPFEDSA-N. The full InChI is InChI=1S/C23H17F3N2O5/c1-33-22(32)13-7-5-12(6-8-13)16-10-18(29)27-19-17(21(30)31)11-28(20(16)19)15-4-2-3-14(9-15)23(24,25)26/h2-9,11,16H,10H2,1H3,(H,27,29)(H,30,31)/t16-/m1/s1.

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

(7R)-7-(4-methoxycarbonylphenyl)-5-oxo-1-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrrolo[3,2-b]pyridine-3-carboxylic acid has a molecular weight of 458.39 g/mol, XLogP of 4.45, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (7R)-7-(4-methoxycarbonylphenyl)-5-oxo-1-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrrolo[3,2-b]pyridine-3-carboxylic acid is sourced from PubChem (CID 95166518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).