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

C32H36FNO4 — CID 59590781

IUPAC2-[(1R)-6-[[3-[(1R)-2,2-dimethylcyclopentyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]methoxy]-1-methyl-2,3-dihydroinden-1-yl]acetic acid
SMILESCOc1cc(-c2ccc(COc3ccc4c(c3)[C@@](C)(CC(=O)O)CC4)cc2[C@@H]2CCCC2(C)C)c(F)cn1
InChIInChI=1S/C32H36FNO4/c1-31(2)12-5-6-26(31)24-14-20(7-10-23(24)25-16-29(37-4)34-18-28(25)33)19-38-22-9-8-21-11-13-32(3,17-30(35)36)27(21)15-22/h7-10,14-16,18,26H,5-6,11-13,17,19H2,1-4H3,(H,35,36)/t26-,32+/m0/s1
InChIKeyPCSBJXFXNFHEQS-XYFQYJLHSA-N
MW517.64 g/mol
LogP7.45
Rot. Bonds8

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

2-[(1R)-6-[[3-[(1R)-2,2-dimethylcyclopentyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]methoxy]-1-methyl-2,3-dihydroinden-1-yl]acetic acid (PubChem CID 59590781) has the molecular formula C32H36FNO4 and a molecular weight of 517.64 g/mol. Its IUPAC name is 2-[(1R)-6-[[3-[(1R)-2,2-dimethylcyclopentyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]methoxy]-1-methyl-2,3-dihydroinden-1-yl]acetic acid.

Molecular Properties

Compound Name2-[(1R)-6-[[3-[(1R)-2,2-dimethylcyclopentyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]methoxy]-1-methyl-2,3-dihydroinden-1-yl]acetic acid
PubChem CID59590781
Molecular FormulaC32H36FNO4
Molecular Weight517.64 g/mol
Exact Mass517.26
IUPAC Name2-[(1R)-6-[[3-[(1R)-2,2-dimethylcyclopentyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]methoxy]-1-methyl-2,3-dihydroinden-1-yl]acetic acid
SMILESCOc1cc(-c2ccc(COc3ccc4c(c3)[C@@](C)(CC(=O)O)CC4)cc2[C@@H]2CCCC2(C)C)c(F)cn1
InChIInChI=1S/C32H36FNO4/c1-31(2)12-5-6-26(31)24-14-20(7-10-23(24)25-16-29(37-4)34-18-28(25)33)19-38-22-9-8-21-11-13-32(3,17-30(35)36)27(21)15-22/h7-10,14-16,18,26H,5-6,11-13,17,19H2,1-4H3,(H,35,36)/t26-,32+/m0/s1
InChIKeyPCSBJXFXNFHEQS-XYFQYJLHSA-N
XLogP7.45
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.64
LogP ≤ 57.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[(1R)-6-[[3-[(1R)-2,2-dimethylcyclopentyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]methoxy]-1-methyl-2,3-dihydroinden-1-yl]acetic acid with MolForge

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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]-1-methyl-2,3-dihydroinden-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]-1-methyl-2,3-dihydroinden-1-yl]acetic acid (CID 59590781) is 2-[(1R)-6-[[3-[(1R)-2,2-dimethylcyclopentyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]methoxy]-1-methyl-2,3-dihydroinden-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]-1-methyl-2,3-dihydroinden-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]-1-methyl-2,3-dihydroinden-1-yl]acetic acid is COc1cc(-c2ccc(COc3ccc4c(c3)[C@@](C)(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]-1-methyl-2,3-dihydroinden-1-yl]acetic acid?
The InChIKey is PCSBJXFXNFHEQS-XYFQYJLHSA-N. The full InChI is InChI=1S/C32H36FNO4/c1-31(2)12-5-6-26(31)24-14-20(7-10-23(24)25-16-29(37-4)34-18-28(25)33)19-38-22-9-8-21-11-13-32(3,17-30(35)36)27(21)15-22/h7-10,14-16,18,26H,5-6,11-13,17,19H2,1-4H3,(H,35,36)/t26-,32+/m0/s1.
What are the key properties of 2-[(1R)-6-[[3-[(1R)-2,2-dimethylcyclopentyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]methoxy]-1-methyl-2,3-dihydroinden-1-yl]acetic acid?
2-[(1R)-6-[[3-[(1R)-2,2-dimethylcyclopentyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]methoxy]-1-methyl-2,3-dihydroinden-1-yl]acetic acid has a molecular weight of 517.64 g/mol, XLogP of 7.45, 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]-1-methyl-2,3-dihydroinden-1-yl]acetic acid is sourced from PubChem (CID 59590781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).