(2S,3R)-3-[2-[3-fluoro-5-(2-fluoro-5-methoxyphenyl)-6-methyl-2-pyridinyl]-3,4-dihydro-2H-chromen-7-yl]-3-hydroxy-2-methylpropanoic acid

C26H25F2NO5 — CID 90372546

About (2S,3R)-3-[2-[3-fluoro-5-(2-fluoro-5-methoxyphenyl)-6-methyl-2-pyridinyl]-3,4-dihydro-2H-chromen-7-yl]-3-hydroxy-2-methylpropanoic acid

(2S,3R)-3-[2-[3-fluoro-5-(2-fluoro-5-methoxyphenyl)-6-methyl-2-pyridinyl]-3,4-dihydro-2H-chromen-7-yl]-3-hydroxy-2-methylpropanoic acid (PubChem CID 90372546) has the molecular formula C26H25F2NO5 and a molecular weight of 469.48 g/mol. Its IUPAC name is (2S,3R)-3-[2-[3-fluoro-5-(2-fluoro-5-methoxyphenyl)-6-methyl-2-pyridinyl]-3,4-dihydro-2H-chromen-7-yl]-3-hydroxy-2-methylpropanoic acid.

Molecular Properties

• Compound Name: (2S,3R)-3-[2-[3-fluoro-5-(2-fluoro-5-methoxyphenyl)-6-methyl-2-pyridinyl]-3,4-dihydro-2H-chromen-7-yl]-3-hydroxy-2-methylpropanoic acid
• PubChem CID: 90372546
• Molecular Formula: C26H25F2NO5
• Molecular Weight: 469.48 g/mol
• Exact Mass: 469.17
• IUPAC Name: (2S,3R)-3-[2-[3-fluoro-5-(2-fluoro-5-methoxyphenyl)-6-methyl-2-pyridinyl]-3,4-dihydro-2H-chromen-7-yl]-3-hydroxy-2-methylpropanoic acid
• SMILES: COc1ccc(F)c(-c2cc(F)c(C3CCc4ccc([C@H](O)[C@H](C)C(=O)O)cc4O3)nc2C)c1
• InChI: InChI=1S/C26H25F2NO5/c1-13(26(31)32)25(30)16-5-4-15-6-9-22(34-23(15)10-16)24-21(28)12-18(14(2)29-24)19-11-17(33-3)7-8-20(19)27/h4-5,7-8,10-13,22,25,30H,6,9H2,1-3H3,(H,31,32)/t13-,22?,25+/m0/s1
• InChIKey: IDRNFUFTSBEKEY-FGVHJGAJSA-N
• XLogP: 5.16
• TPSA: 88.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	469.48
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-[2-[3-fluoro-5-(2-fluoro-5-methoxyphenyl)-6-methyl-2-pyridinyl]-3,4-dihydro-2H-chromen-7-yl]-3-hydroxy-2-methylpropanoic acid?

The IUPAC name of (2S,3R)-3-[2-[3-fluoro-5-(2-fluoro-5-methoxyphenyl)-6-methyl-2-pyridinyl]-3,4-dihydro-2H-chromen-7-yl]-3-hydroxy-2-methylpropanoic acid (CID 90372546) is (2S,3R)-3-[2-[3-fluoro-5-(2-fluoro-5-methoxyphenyl)-6-methyl-2-pyridinyl]-3,4-dihydro-2H-chromen-7-yl]-3-hydroxy-2-methylpropanoic acid.

What is the SMILES notation for (2S,3R)-3-[2-[3-fluoro-5-(2-fluoro-5-methoxyphenyl)-6-methyl-2-pyridinyl]-3,4-dihydro-2H-chromen-7-yl]-3-hydroxy-2-methylpropanoic acid?

The canonical SMILES for (2S,3R)-3-[2-[3-fluoro-5-(2-fluoro-5-methoxyphenyl)-6-methyl-2-pyridinyl]-3,4-dihydro-2H-chromen-7-yl]-3-hydroxy-2-methylpropanoic acid is COc1ccc(F)c(-c2cc(F)c(C3CCc4ccc([C@H](O)[C@H](C)C(=O)O)cc4O3)nc2C)c1.

What is the InChIKey of (2S,3R)-3-[2-[3-fluoro-5-(2-fluoro-5-methoxyphenyl)-6-methyl-2-pyridinyl]-3,4-dihydro-2H-chromen-7-yl]-3-hydroxy-2-methylpropanoic acid?

The InChIKey is IDRNFUFTSBEKEY-FGVHJGAJSA-N. The full InChI is InChI=1S/C26H25F2NO5/c1-13(26(31)32)25(30)16-5-4-15-6-9-22(34-23(15)10-16)24-21(28)12-18(14(2)29-24)19-11-17(33-3)7-8-20(19)27/h4-5,7-8,10-13,22,25,30H,6,9H2,1-3H3,(H,31,32)/t13-,22?,25+/m0/s1.

What are the key properties of (2S,3R)-3-[2-[3-fluoro-5-(2-fluoro-5-methoxyphenyl)-6-methyl-2-pyridinyl]-3,4-dihydro-2H-chromen-7-yl]-3-hydroxy-2-methylpropanoic acid?

(2S,3R)-3-[2-[3-fluoro-5-(2-fluoro-5-methoxyphenyl)-6-methyl-2-pyridinyl]-3,4-dihydro-2H-chromen-7-yl]-3-hydroxy-2-methylpropanoic acid has a molecular weight of 469.48 g/mol, XLogP of 5.16, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R)-3-[2-[3-fluoro-5-(2-fluoro-5-methoxyphenyl)-6-methyl-2-pyridinyl]-3,4-dihydro-2H-chromen-7-yl]-3-hydroxy-2-methylpropanoic acid is sourced from PubChem (CID 90372546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).