2-[(1R)-6-[[3-[(1R)-2,2-dimethylcyclopentyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]methoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid

C31H34FNO4 — CID 59590774

About 2-[(1R)-6-[[3-[(1R)-2,2-dimethylcyclopentyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]methoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid

2-[(1R)-6-[[3-[(1R)-2,2-dimethylcyclopentyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]methoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid (PubChem CID 59590774) has the molecular formula C31H34FNO4 and a molecular weight of 503.61 g/mol. Its IUPAC name is 2-[(1R)-6-[[3-[(1R)-2,2-dimethylcyclopentyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]methoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(1R)-6-[[3-[(1R)-2,2-dimethylcyclopentyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]methoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid
• PubChem CID: 59590774
• Molecular Formula: C31H34FNO4
• Molecular Weight: 503.61 g/mol
• Exact Mass: 503.25
• IUPAC Name: 2-[(1R)-6-[[3-[(1R)-2,2-dimethylcyclopentyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]methoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid
• SMILES: COc1cc(-c2ccc(COc3ccc4c(c3)[C@@H](CC(=O)O)CC4)cc2[C@@H]2CCCC2(C)C)c(F)cn1
• InChI: InChI=1S/C31H34FNO4/c1-31(2)12-4-5-27(31)25-13-19(6-11-23(25)26-16-29(36-3)33-17-28(26)32)18-37-22-10-9-20-7-8-21(14-30(34)35)24(20)15-22/h6,9-11,13,15-17,21,27H,4-5,7-8,12,14,18H2,1-3H3,(H,34,35)/t21-,27+/m1/s1
• InChIKey: KCLHYCMMJZJGTJ-ZBLYBZFDSA-N
• XLogP: 7.27
• TPSA: 68.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.61
LogP ≤ 5	7.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-6-[[3-[(1R)-2,2-dimethylcyclopentyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]methoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid?

The IUPAC name of 2-[(1R)-6-[[3-[(1R)-2,2-dimethylcyclopentyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]methoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid (CID 59590774) is 2-[(1R)-6-[[3-[(1R)-2,2-dimethylcyclopentyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]methoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid.

What is the SMILES notation for 2-[(1R)-6-[[3-[(1R)-2,2-dimethylcyclopentyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]methoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid?

The canonical SMILES for 2-[(1R)-6-[[3-[(1R)-2,2-dimethylcyclopentyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]methoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid is COc1cc(-c2ccc(COc3ccc4c(c3)[C@@H](CC(=O)O)CC4)cc2[C@@H]2CCCC2(C)C)c(F)cn1.

What is the InChIKey of 2-[(1R)-6-[[3-[(1R)-2,2-dimethylcyclopentyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]methoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid?

The InChIKey is KCLHYCMMJZJGTJ-ZBLYBZFDSA-N. The full InChI is InChI=1S/C31H34FNO4/c1-31(2)12-4-5-27(31)25-13-19(6-11-23(25)26-16-29(36-3)33-17-28(26)32)18-37-22-10-9-20-7-8-21(14-30(34)35)24(20)15-22/h6,9-11,13,15-17,21,27H,4-5,7-8,12,14,18H2,1-3H3,(H,34,35)/t21-,27+/m1/s1.

What are the key properties of 2-[(1R)-6-[[3-[(1R)-2,2-dimethylcyclopentyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]methoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid?

2-[(1R)-6-[[3-[(1R)-2,2-dimethylcyclopentyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]methoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid has a molecular weight of 503.61 g/mol, XLogP of 7.27, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1R)-6-[[3-[(1R)-2,2-dimethylcyclopentyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]methoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid is sourced from PubChem (CID 59590774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).