(4S)-4-cyclopropyl-4-[6-(4-fluoro-3-methylphenyl)-5-methoxy-2-pyridinyl]-4-hydroxy-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]butan-1-one

C29H32FNO6 — CID 158950146

About (4S)-4-cyclopropyl-4-[6-(4-fluoro-3-methylphenyl)-5-methoxy-2-pyridinyl]-4-hydroxy-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]butan-1-one

(4S)-4-cyclopropyl-4-[6-(4-fluoro-3-methylphenyl)-5-methoxy-2-pyridinyl]-4-hydroxy-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]butan-1-one (PubChem CID 158950146) has the molecular formula C29H32FNO6 and a molecular weight of 509.57 g/mol. Its IUPAC name is (4S)-4-cyclopropyl-4-[6-(4-fluoro-3-methylphenyl)-5-methoxy-2-pyridinyl]-4-hydroxy-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]butan-1-one.

Molecular Properties

• Compound Name: (4S)-4-cyclopropyl-4-[6-(4-fluoro-3-methylphenyl)-5-methoxy-2-pyridinyl]-4-hydroxy-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]butan-1-one
• PubChem CID: 158950146
• Molecular Formula: C29H32FNO6
• Molecular Weight: 509.57 g/mol
• Exact Mass: 509.22
• IUPAC Name: (4S)-4-cyclopropyl-4-[6-(4-fluoro-3-methylphenyl)-5-methoxy-2-pyridinyl]-4-hydroxy-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]butan-1-one
• SMILES: COc1cc(C(=O)CC[C@@](O)(c2ccc(OC)c(-c3ccc(F)c(C)c3)n2)C2CC2)ccc1OCCO
• InChI: InChI=1S/C29H32FNO6/c1-18-16-20(4-8-22(18)30)28-25(35-2)10-11-27(31-28)29(34,21-6-7-21)13-12-23(33)19-5-9-24(37-15-14-32)26(17-19)36-3/h4-5,8-11,16-17,21,32,34H,6-7,12-15H2,1-3H3/t29-/m0/s1
• InChIKey: ZNLKORFAALFYAF-LJAQVGFWSA-N
• XLogP: 4.85
• TPSA: 98.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.57
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of (4S)-4-cyclopropyl-4-[6-(4-fluoro-3-methylphenyl)-5-methoxy-2-pyridinyl]-4-hydroxy-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]butan-1-one (CID 158950146) is (4S)-4-cyclopropyl-4-[6-(4-fluoro-3-methylphenyl)-5-methoxy-2-pyridinyl]-4-hydroxy-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]butan-1-one.

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

The canonical SMILES for (4S)-4-cyclopropyl-4-[6-(4-fluoro-3-methylphenyl)-5-methoxy-2-pyridinyl]-4-hydroxy-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]butan-1-one is COc1cc(C(=O)CC[C@@](O)(c2ccc(OC)c(-c3ccc(F)c(C)c3)n2)C2CC2)ccc1OCCO.

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

The InChIKey is ZNLKORFAALFYAF-LJAQVGFWSA-N. The full InChI is InChI=1S/C29H32FNO6/c1-18-16-20(4-8-22(18)30)28-25(35-2)10-11-27(31-28)29(34,21-6-7-21)13-12-23(33)19-5-9-24(37-15-14-32)26(17-19)36-3/h4-5,8-11,16-17,21,32,34H,6-7,12-15H2,1-3H3/t29-/m0/s1.

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

(4S)-4-cyclopropyl-4-[6-(4-fluoro-3-methylphenyl)-5-methoxy-2-pyridinyl]-4-hydroxy-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]butan-1-one has a molecular weight of 509.57 g/mol, XLogP of 4.85, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-cyclopropyl-4-[6-(4-fluoro-3-methylphenyl)-5-methoxy-2-pyridinyl]-4-hydroxy-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]butan-1-one is sourced from PubChem (CID 158950146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).