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

C26H23F4NO5 — CID 90372551

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

(2S,3R)-3-[2-[6-(2-fluoro-5-methoxyphenyl)-2-(trifluoromethyl)-3-pyridinyl]-3,4-dihydro-2H-chromen-7-yl]-3-hydroxy-2-methylpropanoic acid (PubChem CID 90372551) has the molecular formula C26H23F4NO5 and a molecular weight of 505.46 g/mol. Its IUPAC name is (2S,3R)-3-[2-[6-(2-fluoro-5-methoxyphenyl)-2-(trifluoromethyl)-3-pyridinyl]-3,4-dihydro-2H-chromen-7-yl]-3-hydroxy-2-methylpropanoic acid.

Molecular Properties

• Compound Name: (2S,3R)-3-[2-[6-(2-fluoro-5-methoxyphenyl)-2-(trifluoromethyl)-3-pyridinyl]-3,4-dihydro-2H-chromen-7-yl]-3-hydroxy-2-methylpropanoic acid
• PubChem CID: 90372551
• Molecular Formula: C26H23F4NO5
• Molecular Weight: 505.46 g/mol
• Exact Mass: 505.15
• IUPAC Name: (2S,3R)-3-[2-[6-(2-fluoro-5-methoxyphenyl)-2-(trifluoromethyl)-3-pyridinyl]-3,4-dihydro-2H-chromen-7-yl]-3-hydroxy-2-methylpropanoic acid
• SMILES: COc1ccc(F)c(-c2ccc(C3CCc4ccc([C@H](O)[C@H](C)C(=O)O)cc4O3)c(C(F)(F)F)n2)c1
• InChI: InChI=1S/C26H23F4NO5/c1-13(25(33)34)23(32)15-4-3-14-5-10-21(36-22(14)11-15)17-7-9-20(31-24(17)26(28,29)30)18-12-16(35-2)6-8-19(18)27/h3-4,6-9,11-13,21,23,32H,5,10H2,1-2H3,(H,33,34)/t13-,21?,23+/m0/s1
• InChIKey: XTAAJNKSEKDRRX-WYZBAOQVSA-N
• XLogP: 5.74
• TPSA: 88.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.46
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of (2S,3R)-3-[2-[6-(2-fluoro-5-methoxyphenyl)-2-(trifluoromethyl)-3-pyridinyl]-3,4-dihydro-2H-chromen-7-yl]-3-hydroxy-2-methylpropanoic acid (CID 90372551) is (2S,3R)-3-[2-[6-(2-fluoro-5-methoxyphenyl)-2-(trifluoromethyl)-3-pyridinyl]-3,4-dihydro-2H-chromen-7-yl]-3-hydroxy-2-methylpropanoic acid.

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

The canonical SMILES for (2S,3R)-3-[2-[6-(2-fluoro-5-methoxyphenyl)-2-(trifluoromethyl)-3-pyridinyl]-3,4-dihydro-2H-chromen-7-yl]-3-hydroxy-2-methylpropanoic acid is COc1ccc(F)c(-c2ccc(C3CCc4ccc([C@H](O)[C@H](C)C(=O)O)cc4O3)c(C(F)(F)F)n2)c1.

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

The InChIKey is XTAAJNKSEKDRRX-WYZBAOQVSA-N. The full InChI is InChI=1S/C26H23F4NO5/c1-13(25(33)34)23(32)15-4-3-14-5-10-21(36-22(14)11-15)17-7-9-20(31-24(17)26(28,29)30)18-12-16(35-2)6-8-19(18)27/h3-4,6-9,11-13,21,23,32H,5,10H2,1-2H3,(H,33,34)/t13-,21?,23+/m0/s1.

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

(2S,3R)-3-[2-[6-(2-fluoro-5-methoxyphenyl)-2-(trifluoromethyl)-3-pyridinyl]-3,4-dihydro-2H-chromen-7-yl]-3-hydroxy-2-methylpropanoic acid has a molecular weight of 505.46 g/mol, XLogP of 5.74, 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-[6-(2-fluoro-5-methoxyphenyl)-2-(trifluoromethyl)-3-pyridinyl]-3,4-dihydro-2H-chromen-7-yl]-3-hydroxy-2-methylpropanoic acid is sourced from PubChem (CID 90372551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).