2-[(1R)-7-[[3-[(1R)-2,2-dimethylcyclopentyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]methoxy]-1,2,3,4-tetrahydronaphthalen-1-yl]acetic acid

C32H36FNO4 — CID 59590754

About 2-[(1R)-7-[[3-[(1R)-2,2-dimethylcyclopentyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]methoxy]-1,2,3,4-tetrahydronaphthalen-1-yl]acetic acid

2-[(1R)-7-[[3-[(1R)-2,2-dimethylcyclopentyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]methoxy]-1,2,3,4-tetrahydronaphthalen-1-yl]acetic acid (PubChem CID 59590754) has the molecular formula C32H36FNO4 and a molecular weight of 517.64 g/mol. Its IUPAC name is 2-[(1R)-7-[[3-[(1R)-2,2-dimethylcyclopentyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]methoxy]-1,2,3,4-tetrahydronaphthalen-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(1R)-7-[[3-[(1R)-2,2-dimethylcyclopentyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]methoxy]-1,2,3,4-tetrahydronaphthalen-1-yl]acetic acid
• PubChem CID: 59590754
• Molecular Formula: C32H36FNO4
• Molecular Weight: 517.64 g/mol
• Exact Mass: 517.26
• IUPAC Name: 2-[(1R)-7-[[3-[(1R)-2,2-dimethylcyclopentyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]methoxy]-1,2,3,4-tetrahydronaphthalen-1-yl]acetic acid
• SMILES: COc1cc(-c2ccc(COc3ccc4c(c3)[C@@H](CC(=O)O)CCC4)cc2[C@@H]2CCCC2(C)C)c(F)cn1
• InChI: InChI=1S/C32H36FNO4/c1-32(2)13-5-8-28(32)26-14-20(9-12-24(26)27-17-30(37-3)34-18-29(27)33)19-38-23-11-10-21-6-4-7-22(15-31(35)36)25(21)16-23/h9-12,14,16-18,22,28H,4-8,13,15,19H2,1-3H3,(H,35,36)/t22-,28+/m1/s1
• InChIKey: QBQNXVVIEPHBAO-DFHRPNOPSA-N
• XLogP: 7.66
• TPSA: 68.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.64
LogP ≤ 5	7.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-7-[[3-[(1R)-2,2-dimethylcyclopentyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]methoxy]-1,2,3,4-tetrahydronaphthalen-1-yl]acetic acid?

The IUPAC name of 2-[(1R)-7-[[3-[(1R)-2,2-dimethylcyclopentyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]methoxy]-1,2,3,4-tetrahydronaphthalen-1-yl]acetic acid (CID 59590754) is 2-[(1R)-7-[[3-[(1R)-2,2-dimethylcyclopentyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]methoxy]-1,2,3,4-tetrahydronaphthalen-1-yl]acetic acid.

What is the SMILES notation for 2-[(1R)-7-[[3-[(1R)-2,2-dimethylcyclopentyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]methoxy]-1,2,3,4-tetrahydronaphthalen-1-yl]acetic acid?

The canonical SMILES for 2-[(1R)-7-[[3-[(1R)-2,2-dimethylcyclopentyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]methoxy]-1,2,3,4-tetrahydronaphthalen-1-yl]acetic acid is COc1cc(-c2ccc(COc3ccc4c(c3)[C@@H](CC(=O)O)CCC4)cc2[C@@H]2CCCC2(C)C)c(F)cn1.

What is the InChIKey of 2-[(1R)-7-[[3-[(1R)-2,2-dimethylcyclopentyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]methoxy]-1,2,3,4-tetrahydronaphthalen-1-yl]acetic acid?

The InChIKey is QBQNXVVIEPHBAO-DFHRPNOPSA-N. The full InChI is InChI=1S/C32H36FNO4/c1-32(2)13-5-8-28(32)26-14-20(9-12-24(26)27-17-30(37-3)34-18-29(27)33)19-38-23-11-10-21-6-4-7-22(15-31(35)36)25(21)16-23/h9-12,14,16-18,22,28H,4-8,13,15,19H2,1-3H3,(H,35,36)/t22-,28+/m1/s1.

What are the key properties of 2-[(1R)-7-[[3-[(1R)-2,2-dimethylcyclopentyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]methoxy]-1,2,3,4-tetrahydronaphthalen-1-yl]acetic acid?

2-[(1R)-7-[[3-[(1R)-2,2-dimethylcyclopentyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]methoxy]-1,2,3,4-tetrahydronaphthalen-1-yl]acetic acid has a molecular weight of 517.64 g/mol, XLogP of 7.66, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1R)-7-[[3-[(1R)-2,2-dimethylcyclopentyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]methoxy]-1,2,3,4-tetrahydronaphthalen-1-yl]acetic acid is sourced from PubChem (CID 59590754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).