2-[(1S)-2-[6-(4-fluoro-3-methylphenyl)-5-methoxy-2-pyridinyl]-2-methylcyclopentyl]-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]ethanone

C30H34FNO5 — CID 167624523

About 2-[(1S)-2-[6-(4-fluoro-3-methylphenyl)-5-methoxy-2-pyridinyl]-2-methylcyclopentyl]-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]ethanone

2-[(1S)-2-[6-(4-fluoro-3-methylphenyl)-5-methoxy-2-pyridinyl]-2-methylcyclopentyl]-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]ethanone (PubChem CID 167624523) has the molecular formula C30H34FNO5 and a molecular weight of 507.60 g/mol. Its IUPAC name is 2-[(1S)-2-[6-(4-fluoro-3-methylphenyl)-5-methoxy-2-pyridinyl]-2-methylcyclopentyl]-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]ethanone.

Molecular Properties

• Compound Name: 2-[(1S)-2-[6-(4-fluoro-3-methylphenyl)-5-methoxy-2-pyridinyl]-2-methylcyclopentyl]-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]ethanone
• PubChem CID: 167624523
• Molecular Formula: C30H34FNO5
• Molecular Weight: 507.60 g/mol
• Exact Mass: 507.24
• IUPAC Name: 2-[(1S)-2-[6-(4-fluoro-3-methylphenyl)-5-methoxy-2-pyridinyl]-2-methylcyclopentyl]-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]ethanone
• SMILES: COc1cc(C(=O)C[C@@H]2CCCC2(C)c2ccc(OC)c(-c3ccc(F)c(C)c3)n2)ccc1OCCO
• InChI: InChI=1S/C30H34FNO5/c1-19-16-21(7-9-23(19)31)29-26(35-3)11-12-28(32-29)30(2)13-5-6-22(30)18-24(34)20-8-10-25(37-15-14-33)27(17-20)36-4/h7-12,16-17,22,33H,5-6,13-15,18H2,1-4H3/t22-,30?/m0/s1
• InChIKey: MXFJSPLIIGMJKF-VUUJKMBOSA-N
• XLogP: 5.92
• TPSA: 77.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.60
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-2-[6-(4-fluoro-3-methylphenyl)-5-methoxy-2-pyridinyl]-2-methylcyclopentyl]-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]ethanone?

The IUPAC name of 2-[(1S)-2-[6-(4-fluoro-3-methylphenyl)-5-methoxy-2-pyridinyl]-2-methylcyclopentyl]-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]ethanone (CID 167624523) is 2-[(1S)-2-[6-(4-fluoro-3-methylphenyl)-5-methoxy-2-pyridinyl]-2-methylcyclopentyl]-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]ethanone.

What is the SMILES notation for 2-[(1S)-2-[6-(4-fluoro-3-methylphenyl)-5-methoxy-2-pyridinyl]-2-methylcyclopentyl]-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]ethanone?

The canonical SMILES for 2-[(1S)-2-[6-(4-fluoro-3-methylphenyl)-5-methoxy-2-pyridinyl]-2-methylcyclopentyl]-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]ethanone is COc1cc(C(=O)C[C@@H]2CCCC2(C)c2ccc(OC)c(-c3ccc(F)c(C)c3)n2)ccc1OCCO.

What is the InChIKey of 2-[(1S)-2-[6-(4-fluoro-3-methylphenyl)-5-methoxy-2-pyridinyl]-2-methylcyclopentyl]-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]ethanone?

The InChIKey is MXFJSPLIIGMJKF-VUUJKMBOSA-N. The full InChI is InChI=1S/C30H34FNO5/c1-19-16-21(7-9-23(19)31)29-26(35-3)11-12-28(32-29)30(2)13-5-6-22(30)18-24(34)20-8-10-25(37-15-14-33)27(17-20)36-4/h7-12,16-17,22,33H,5-6,13-15,18H2,1-4H3/t22-,30?/m0/s1.

What are the key properties of 2-[(1S)-2-[6-(4-fluoro-3-methylphenyl)-5-methoxy-2-pyridinyl]-2-methylcyclopentyl]-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]ethanone?

2-[(1S)-2-[6-(4-fluoro-3-methylphenyl)-5-methoxy-2-pyridinyl]-2-methylcyclopentyl]-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]ethanone has a molecular weight of 507.60 g/mol, XLogP of 5.92, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1S)-2-[6-(4-fluoro-3-methylphenyl)-5-methoxy-2-pyridinyl]-2-methylcyclopentyl]-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]ethanone is sourced from PubChem (CID 167624523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).