[(1R,2S)-1-(2,2-difluoroethoxy)-1-(4-fluoro-2-methoxyphenyl)propan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate

C22H25F3N2O7 — CID 121462138

About [(1R,2S)-1-(2,2-difluoroethoxy)-1-(4-fluoro-2-methoxyphenyl)propan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate

[(1R,2S)-1-(2,2-difluoroethoxy)-1-(4-fluoro-2-methoxyphenyl)propan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate (PubChem CID 121462138) has the molecular formula C22H25F3N2O7 and a molecular weight of 486.44 g/mol. Its IUPAC name is [(1R,2S)-1-(2,2-difluoroethoxy)-1-(4-fluoro-2-methoxyphenyl)propan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate.

Molecular Properties

• Compound Name: [(1R,2S)-1-(2,2-difluoroethoxy)-1-(4-fluoro-2-methoxyphenyl)propan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate
• PubChem CID: 121462138
• Molecular Formula: C22H25F3N2O7
• Molecular Weight: 486.44 g/mol
• Exact Mass: 486.16
• IUPAC Name: [(1R,2S)-1-(2,2-difluoroethoxy)-1-(4-fluoro-2-methoxyphenyl)propan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate
• SMILES: COc1cc(F)ccc1C(OCC(F)F)[C@H](C)OC(=O)[C@H](C)NC(=O)c1nccc(OC)c1O
• InChI: InChI=1S/C22H25F3N2O7/c1-11(27-21(29)18-19(28)15(31-3)7-8-26-18)22(30)34-12(2)20(33-10-17(24)25)14-6-5-13(23)9-16(14)32-4/h5-9,11-12,17,20,28H,10H2,1-4H3,(H,27,29)/t11-,12-,20?/m0/s1
• InChIKey: JZAMTSXRRDKGCC-AHWMOBJXSA-N
• XLogP: 3.02
• TPSA: 116.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	486.44
LogP ≤ 5	3.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [(1R,2S)-1-(2,2-difluoroethoxy)-1-(4-fluoro-2-methoxyphenyl)propan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate?

The IUPAC name of [(1R,2S)-1-(2,2-difluoroethoxy)-1-(4-fluoro-2-methoxyphenyl)propan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate (CID 121462138) is [(1R,2S)-1-(2,2-difluoroethoxy)-1-(4-fluoro-2-methoxyphenyl)propan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate.

What is the SMILES notation for [(1R,2S)-1-(2,2-difluoroethoxy)-1-(4-fluoro-2-methoxyphenyl)propan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate?

The canonical SMILES for [(1R,2S)-1-(2,2-difluoroethoxy)-1-(4-fluoro-2-methoxyphenyl)propan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate is COc1cc(F)ccc1C(OCC(F)F)[C@H](C)OC(=O)[C@H](C)NC(=O)c1nccc(OC)c1O.

What is the InChIKey of [(1R,2S)-1-(2,2-difluoroethoxy)-1-(4-fluoro-2-methoxyphenyl)propan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate?

The InChIKey is JZAMTSXRRDKGCC-AHWMOBJXSA-N. The full InChI is InChI=1S/C22H25F3N2O7/c1-11(27-21(29)18-19(28)15(31-3)7-8-26-18)22(30)34-12(2)20(33-10-17(24)25)14-6-5-13(23)9-16(14)32-4/h5-9,11-12,17,20,28H,10H2,1-4H3,(H,27,29)/t11-,12-,20?/m0/s1.

What are the key properties of [(1R,2S)-1-(2,2-difluoroethoxy)-1-(4-fluoro-2-methoxyphenyl)propan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate?

[(1R,2S)-1-(2,2-difluoroethoxy)-1-(4-fluoro-2-methoxyphenyl)propan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate has a molecular weight of 486.44 g/mol, XLogP of 3.02, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2S)-1-(2,2-difluoroethoxy)-1-(4-fluoro-2-methoxyphenyl)propan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate is sourced from PubChem (CID 121462138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).