3-[(2S)-2-[4-(5-fluoro-2-methoxy-4-pyridinyl)-3-[(2,2,6,6-tetramethylpiperidin-1-yl)methyl]phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid

C35H43FN2O4 — CID 166978382

About 3-[(2S)-2-[4-(5-fluoro-2-methoxy-4-pyridinyl)-3-[(2,2,6,6-tetramethylpiperidin-1-yl)methyl]phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid

3-[(2S)-2-[4-(5-fluoro-2-methoxy-4-pyridinyl)-3-[(2,2,6,6-tetramethylpiperidin-1-yl)methyl]phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid (PubChem CID 166978382) has the molecular formula C35H43FN2O4 and a molecular weight of 574.74 g/mol. Its IUPAC name is 3-[(2S)-2-[4-(5-fluoro-2-methoxy-4-pyridinyl)-3-[(2,2,6,6-tetramethylpiperidin-1-yl)methyl]phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid.

Molecular Properties

• Compound Name: 3-[(2S)-2-[4-(5-fluoro-2-methoxy-4-pyridinyl)-3-[(2,2,6,6-tetramethylpiperidin-1-yl)methyl]phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid
• PubChem CID: 166978382
• Molecular Formula: C35H43FN2O4
• Molecular Weight: 574.74 g/mol
• Exact Mass: 574.32
• IUPAC Name: 3-[(2S)-2-[4-(5-fluoro-2-methoxy-4-pyridinyl)-3-[(2,2,6,6-tetramethylpiperidin-1-yl)methyl]phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid
• SMILES: COc1cc(-c2ccc([C@@H]3CCc4ccc(CC(C)C(=O)O)cc4O3)cc2CN2C(C)(C)CCCC2(C)C)c(F)cn1
• InChI: InChI=1S/C35H43FN2O4/c1-22(33(39)40)16-23-8-9-24-11-13-30(42-31(24)17-23)25-10-12-27(28-19-32(41-6)37-20-29(28)36)26(18-25)21-38-34(2,3)14-7-15-35(38,4)5/h8-10,12,17-20,22,30H,7,11,13-16,21H2,1-6H3,(H,39,40)/t22?,30-/m0/s1
• InChIKey: XVMBTCZKKTUYEB-YBJSGSKQSA-N
• XLogP: 7.77
• TPSA: 71.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.74
LogP ≤ 5	7.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-2-[4-(5-fluoro-2-methoxy-4-pyridinyl)-3-[(2,2,6,6-tetramethylpiperidin-1-yl)methyl]phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid?

The IUPAC name of 3-[(2S)-2-[4-(5-fluoro-2-methoxy-4-pyridinyl)-3-[(2,2,6,6-tetramethylpiperidin-1-yl)methyl]phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid (CID 166978382) is 3-[(2S)-2-[4-(5-fluoro-2-methoxy-4-pyridinyl)-3-[(2,2,6,6-tetramethylpiperidin-1-yl)methyl]phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid.

What is the SMILES notation for 3-[(2S)-2-[4-(5-fluoro-2-methoxy-4-pyridinyl)-3-[(2,2,6,6-tetramethylpiperidin-1-yl)methyl]phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid?

The canonical SMILES for 3-[(2S)-2-[4-(5-fluoro-2-methoxy-4-pyridinyl)-3-[(2,2,6,6-tetramethylpiperidin-1-yl)methyl]phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid is COc1cc(-c2ccc([C@@H]3CCc4ccc(CC(C)C(=O)O)cc4O3)cc2CN2C(C)(C)CCCC2(C)C)c(F)cn1.

What is the InChIKey of 3-[(2S)-2-[4-(5-fluoro-2-methoxy-4-pyridinyl)-3-[(2,2,6,6-tetramethylpiperidin-1-yl)methyl]phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid?

The InChIKey is XVMBTCZKKTUYEB-YBJSGSKQSA-N. The full InChI is InChI=1S/C35H43FN2O4/c1-22(33(39)40)16-23-8-9-24-11-13-30(42-31(24)17-23)25-10-12-27(28-19-32(41-6)37-20-29(28)36)26(18-25)21-38-34(2,3)14-7-15-35(38,4)5/h8-10,12,17-20,22,30H,7,11,13-16,21H2,1-6H3,(H,39,40)/t22?,30-/m0/s1.

What are the key properties of 3-[(2S)-2-[4-(5-fluoro-2-methoxy-4-pyridinyl)-3-[(2,2,6,6-tetramethylpiperidin-1-yl)methyl]phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid?

3-[(2S)-2-[4-(5-fluoro-2-methoxy-4-pyridinyl)-3-[(2,2,6,6-tetramethylpiperidin-1-yl)methyl]phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid has a molecular weight of 574.74 g/mol, XLogP of 7.77, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2S)-2-[4-(5-fluoro-2-methoxy-4-pyridinyl)-3-[(2,2,6,6-tetramethylpiperidin-1-yl)methyl]phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid is sourced from PubChem (CID 166978382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).