4-[2-[4-[2-amino-3-(2,4-difluorobenzoyl)-6-oxo-1-pyridinyl]-3,5-difluorophenoxy]ethyl]-1-cyclopentyloxycarbonylpiperazine-2-carboxylic acid

C31H30F4N4O7 — CID 68930113

About 4-[2-[4-[2-amino-3-(2,4-difluorobenzoyl)-6-oxo-1-pyridinyl]-3,5-difluorophenoxy]ethyl]-1-cyclopentyloxycarbonylpiperazine-2-carboxylic acid

4-[2-[4-[2-amino-3-(2,4-difluorobenzoyl)-6-oxo-1-pyridinyl]-3,5-difluorophenoxy]ethyl]-1-cyclopentyloxycarbonylpiperazine-2-carboxylic acid (PubChem CID 68930113) has the molecular formula C31H30F4N4O7 and a molecular weight of 646.59 g/mol. Its IUPAC name is 4-[2-[4-[2-amino-3-(2,4-difluorobenzoyl)-6-oxo-1-pyridinyl]-3,5-difluorophenoxy]ethyl]-1-cyclopentyloxycarbonylpiperazine-2-carboxylic acid.

Molecular Properties

• Compound Name: 4-[2-[4-[2-amino-3-(2,4-difluorobenzoyl)-6-oxo-1-pyridinyl]-3,5-difluorophenoxy]ethyl]-1-cyclopentyloxycarbonylpiperazine-2-carboxylic acid
• PubChem CID: 68930113
• Molecular Formula: C31H30F4N4O7
• Molecular Weight: 646.59 g/mol
• Exact Mass: 646.21
• IUPAC Name: 4-[2-[4-[2-amino-3-(2,4-difluorobenzoyl)-6-oxo-1-pyridinyl]-3,5-difluorophenoxy]ethyl]-1-cyclopentyloxycarbonylpiperazine-2-carboxylic acid
• SMILES: Nc1c(C(=O)c2ccc(F)cc2F)ccc(=O)n1-c1c(F)cc(OCCN2CCN(C(=O)OC3CCCC3)C(C(=O)O)C2)cc1F
• InChI: InChI=1S/C31H30F4N4O7/c32-17-5-6-20(22(33)13-17)28(41)21-7-8-26(40)39(29(21)36)27-23(34)14-19(15-24(27)35)45-12-11-37-9-10-38(25(16-37)30(42)43)31(44)46-18-3-1-2-4-18/h5-8,13-15,18,25H,1-4,9-12,16,36H2,(H,42,43)
• InChIKey: IRXFSESCOYHLMI-UHFFFAOYSA-N
• XLogP: 3.74
• TPSA: 144.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	646.59
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-[2-amino-3-(2,4-difluorobenzoyl)-6-oxo-1-pyridinyl]-3,5-difluorophenoxy]ethyl]-1-cyclopentyloxycarbonylpiperazine-2-carboxylic acid?

The IUPAC name of 4-[2-[4-[2-amino-3-(2,4-difluorobenzoyl)-6-oxo-1-pyridinyl]-3,5-difluorophenoxy]ethyl]-1-cyclopentyloxycarbonylpiperazine-2-carboxylic acid (CID 68930113) is 4-[2-[4-[2-amino-3-(2,4-difluorobenzoyl)-6-oxo-1-pyridinyl]-3,5-difluorophenoxy]ethyl]-1-cyclopentyloxycarbonylpiperazine-2-carboxylic acid.

What is the SMILES notation for 4-[2-[4-[2-amino-3-(2,4-difluorobenzoyl)-6-oxo-1-pyridinyl]-3,5-difluorophenoxy]ethyl]-1-cyclopentyloxycarbonylpiperazine-2-carboxylic acid?

The canonical SMILES for 4-[2-[4-[2-amino-3-(2,4-difluorobenzoyl)-6-oxo-1-pyridinyl]-3,5-difluorophenoxy]ethyl]-1-cyclopentyloxycarbonylpiperazine-2-carboxylic acid is Nc1c(C(=O)c2ccc(F)cc2F)ccc(=O)n1-c1c(F)cc(OCCN2CCN(C(=O)OC3CCCC3)C(C(=O)O)C2)cc1F.

What is the InChIKey of 4-[2-[4-[2-amino-3-(2,4-difluorobenzoyl)-6-oxo-1-pyridinyl]-3,5-difluorophenoxy]ethyl]-1-cyclopentyloxycarbonylpiperazine-2-carboxylic acid?

The InChIKey is IRXFSESCOYHLMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30F4N4O7/c32-17-5-6-20(22(33)13-17)28(41)21-7-8-26(40)39(29(21)36)27-23(34)14-19(15-24(27)35)45-12-11-37-9-10-38(25(16-37)30(42)43)31(44)46-18-3-1-2-4-18/h5-8,13-15,18,25H,1-4,9-12,16,36H2,(H,42,43).

What are the key properties of 4-[2-[4-[2-amino-3-(2,4-difluorobenzoyl)-6-oxo-1-pyridinyl]-3,5-difluorophenoxy]ethyl]-1-cyclopentyloxycarbonylpiperazine-2-carboxylic acid?

4-[2-[4-[2-amino-3-(2,4-difluorobenzoyl)-6-oxo-1-pyridinyl]-3,5-difluorophenoxy]ethyl]-1-cyclopentyloxycarbonylpiperazine-2-carboxylic acid has a molecular weight of 646.59 g/mol, XLogP of 3.74, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[4-[2-amino-3-(2,4-difluorobenzoyl)-6-oxo-1-pyridinyl]-3,5-difluorophenoxy]ethyl]-1-cyclopentyloxycarbonylpiperazine-2-carboxylic acid is sourced from PubChem (CID 68930113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).