2-[2-[4-[2-amino-3-(2,4-difluorobenzoyl)-6-oxo-1-pyridinyl]-3,5-difluorophenyl]ethylamino]-3-[(2-methylpropan-2-yl)oxy]propanoic acid

C27H27F4N3O5 — CID 74818755

About 2-[2-[4-[2-amino-3-(2,4-difluorobenzoyl)-6-oxo-1-pyridinyl]-3,5-difluorophenyl]ethylamino]-3-[(2-methylpropan-2-yl)oxy]propanoic acid

2-[2-[4-[2-amino-3-(2,4-difluorobenzoyl)-6-oxo-1-pyridinyl]-3,5-difluorophenyl]ethylamino]-3-[(2-methylpropan-2-yl)oxy]propanoic acid (PubChem CID 74818755) has the molecular formula C27H27F4N3O5 and a molecular weight of 549.52 g/mol. Its IUPAC name is 2-[2-[4-[2-amino-3-(2,4-difluorobenzoyl)-6-oxo-1-pyridinyl]-3,5-difluorophenyl]ethylamino]-3-[(2-methylpropan-2-yl)oxy]propanoic acid.

Molecular Properties

• Compound Name: 2-[2-[4-[2-amino-3-(2,4-difluorobenzoyl)-6-oxo-1-pyridinyl]-3,5-difluorophenyl]ethylamino]-3-[(2-methylpropan-2-yl)oxy]propanoic acid
• PubChem CID: 74818755
• Molecular Formula: C27H27F4N3O5
• Molecular Weight: 549.52 g/mol
• Exact Mass: 549.19
• IUPAC Name: 2-[2-[4-[2-amino-3-(2,4-difluorobenzoyl)-6-oxo-1-pyridinyl]-3,5-difluorophenyl]ethylamino]-3-[(2-methylpropan-2-yl)oxy]propanoic acid
• SMILES: CC(C)(C)OCC(NCCc1cc(F)c(-n2c(N)c(C(=O)c3ccc(F)cc3F)ccc2=O)c(F)c1)C(=O)O
• InChI: InChI=1S/C27H27F4N3O5/c1-27(2,3)39-13-21(26(37)38)33-9-8-14-10-19(30)23(20(31)11-14)34-22(35)7-6-17(25(34)32)24(36)16-5-4-15(28)12-18(16)29/h4-7,10-12,21,33H,8-9,13,32H2,1-3H3,(H,37,38)
• InChIKey: QLLJBRAYQFHIDN-UHFFFAOYSA-N
• XLogP: 3.61
• TPSA: 123.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.52
LogP ≤ 5	3.61
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[2-amino-3-(2,4-difluorobenzoyl)-6-oxo-1-pyridinyl]-3,5-difluorophenyl]ethylamino]-3-[(2-methylpropan-2-yl)oxy]propanoic acid?

The IUPAC name of 2-[2-[4-[2-amino-3-(2,4-difluorobenzoyl)-6-oxo-1-pyridinyl]-3,5-difluorophenyl]ethylamino]-3-[(2-methylpropan-2-yl)oxy]propanoic acid (CID 74818755) is 2-[2-[4-[2-amino-3-(2,4-difluorobenzoyl)-6-oxo-1-pyridinyl]-3,5-difluorophenyl]ethylamino]-3-[(2-methylpropan-2-yl)oxy]propanoic acid.

What is the SMILES notation for 2-[2-[4-[2-amino-3-(2,4-difluorobenzoyl)-6-oxo-1-pyridinyl]-3,5-difluorophenyl]ethylamino]-3-[(2-methylpropan-2-yl)oxy]propanoic acid?

The canonical SMILES for 2-[2-[4-[2-amino-3-(2,4-difluorobenzoyl)-6-oxo-1-pyridinyl]-3,5-difluorophenyl]ethylamino]-3-[(2-methylpropan-2-yl)oxy]propanoic acid is CC(C)(C)OCC(NCCc1cc(F)c(-n2c(N)c(C(=O)c3ccc(F)cc3F)ccc2=O)c(F)c1)C(=O)O.

What is the InChIKey of 2-[2-[4-[2-amino-3-(2,4-difluorobenzoyl)-6-oxo-1-pyridinyl]-3,5-difluorophenyl]ethylamino]-3-[(2-methylpropan-2-yl)oxy]propanoic acid?

The InChIKey is QLLJBRAYQFHIDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F4N3O5/c1-27(2,3)39-13-21(26(37)38)33-9-8-14-10-19(30)23(20(31)11-14)34-22(35)7-6-17(25(34)32)24(36)16-5-4-15(28)12-18(16)29/h4-7,10-12,21,33H,8-9,13,32H2,1-3H3,(H,37,38).

What are the key properties of 2-[2-[4-[2-amino-3-(2,4-difluorobenzoyl)-6-oxo-1-pyridinyl]-3,5-difluorophenyl]ethylamino]-3-[(2-methylpropan-2-yl)oxy]propanoic acid?

2-[2-[4-[2-amino-3-(2,4-difluorobenzoyl)-6-oxo-1-pyridinyl]-3,5-difluorophenyl]ethylamino]-3-[(2-methylpropan-2-yl)oxy]propanoic acid has a molecular weight of 549.52 g/mol, XLogP of 3.61, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[4-[2-amino-3-(2,4-difluorobenzoyl)-6-oxo-1-pyridinyl]-3,5-difluorophenyl]ethylamino]-3-[(2-methylpropan-2-yl)oxy]propanoic acid is sourced from PubChem (CID 74818755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).