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

C22H17F2N3O5 — CID 52901329

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

(7R)-7-[4-(2-amino-2-oxoethoxy)phenyl]-1-(3,5-difluorophenyl)-5-oxo-6,7-dihydro-4H-pyrrolo[3,2-b]pyridine-3-carboxylic acid (PubChem CID 52901329) has the molecular formula C22H17F2N3O5 and a molecular weight of 441.39 g/mol. Its IUPAC name is (7R)-7-[4-(2-amino-2-oxoethoxy)phenyl]-1-(3,5-difluorophenyl)-5-oxo-6,7-dihydro-4H-pyrrolo[3,2-b]pyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: (7R)-7-[4-(2-amino-2-oxoethoxy)phenyl]-1-(3,5-difluorophenyl)-5-oxo-6,7-dihydro-4H-pyrrolo[3,2-b]pyridine-3-carboxylic acid
• PubChem CID: 52901329
• Molecular Formula: C22H17F2N3O5
• Molecular Weight: 441.39 g/mol
• Exact Mass: 441.11
• IUPAC Name: (7R)-7-[4-(2-amino-2-oxoethoxy)phenyl]-1-(3,5-difluorophenyl)-5-oxo-6,7-dihydro-4H-pyrrolo[3,2-b]pyridine-3-carboxylic acid
• SMILES: NC(=O)COc1ccc([C@H]2CC(=O)Nc3c(C(=O)O)cn(-c4cc(F)cc(F)c4)c32)cc1
• InChI: InChI=1S/C22H17F2N3O5/c23-12-5-13(24)7-14(6-12)27-9-17(22(30)31)20-21(27)16(8-19(29)26-20)11-1-3-15(4-2-11)32-10-18(25)28/h1-7,9,16H,8,10H2,(H2,25,28)(H,26,29)(H,30,31)/t16-/m1/s1
• InChIKey: HZQPKONHNWTVKU-MRXNPFEDSA-N
• XLogP: 2.79
• TPSA: 123.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	441.39
LogP ≤ 5	2.79
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of (7R)-7-[4-(2-amino-2-oxoethoxy)phenyl]-1-(3,5-difluorophenyl)-5-oxo-6,7-dihydro-4H-pyrrolo[3,2-b]pyridine-3-carboxylic acid (CID 52901329) is (7R)-7-[4-(2-amino-2-oxoethoxy)phenyl]-1-(3,5-difluorophenyl)-5-oxo-6,7-dihydro-4H-pyrrolo[3,2-b]pyridine-3-carboxylic acid.

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

The canonical SMILES for (7R)-7-[4-(2-amino-2-oxoethoxy)phenyl]-1-(3,5-difluorophenyl)-5-oxo-6,7-dihydro-4H-pyrrolo[3,2-b]pyridine-3-carboxylic acid is NC(=O)COc1ccc([C@H]2CC(=O)Nc3c(C(=O)O)cn(-c4cc(F)cc(F)c4)c32)cc1.

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

The InChIKey is HZQPKONHNWTVKU-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H17F2N3O5/c23-12-5-13(24)7-14(6-12)27-9-17(22(30)31)20-21(27)16(8-19(29)26-20)11-1-3-15(4-2-11)32-10-18(25)28/h1-7,9,16H,8,10H2,(H2,25,28)(H,26,29)(H,30,31)/t16-/m1/s1.

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

(7R)-7-[4-(2-amino-2-oxoethoxy)phenyl]-1-(3,5-difluorophenyl)-5-oxo-6,7-dihydro-4H-pyrrolo[3,2-b]pyridine-3-carboxylic acid has a molecular weight of 441.39 g/mol, XLogP of 2.79, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (7R)-7-[4-(2-amino-2-oxoethoxy)phenyl]-1-(3,5-difluorophenyl)-5-oxo-6,7-dihydro-4H-pyrrolo[3,2-b]pyridine-3-carboxylic acid is sourced from PubChem (CID 52901329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).