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

C29H33FN2O5 — CID 157135657

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

4-[4-(aminomethyl)-6-(4-fluoro-3-methylphenyl)-2-pyridinyl]-4-cyclopropyl-4-hydroxy-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]butan-1-one (PubChem CID 157135657) has the molecular formula C29H33FN2O5 and a molecular weight of 508.59 g/mol. Its IUPAC name is 4-[4-(aminomethyl)-6-(4-fluoro-3-methylphenyl)-2-pyridinyl]-4-cyclopropyl-4-hydroxy-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]butan-1-one.

Molecular Properties

• Compound Name: 4-[4-(aminomethyl)-6-(4-fluoro-3-methylphenyl)-2-pyridinyl]-4-cyclopropyl-4-hydroxy-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]butan-1-one
• PubChem CID: 157135657
• Molecular Formula: C29H33FN2O5
• Molecular Weight: 508.59 g/mol
• Exact Mass: 508.24
• IUPAC Name: 4-[4-(aminomethyl)-6-(4-fluoro-3-methylphenyl)-2-pyridinyl]-4-cyclopropyl-4-hydroxy-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]butan-1-one
• SMILES: COc1cc(C(=O)CCC(O)(c2cc(CN)cc(-c3ccc(F)c(C)c3)n2)C2CC2)ccc1OCCO
• InChI: InChI=1S/C29H33FN2O5/c1-18-13-20(3-7-23(18)30)24-14-19(17-31)15-28(32-24)29(35,22-5-6-22)10-9-25(34)21-4-8-26(37-12-11-33)27(16-21)36-2/h3-4,7-8,13-16,22,33,35H,5-6,9-12,17,31H2,1-2H3
• InChIKey: VKPLQFPCLMULLV-UHFFFAOYSA-N
• XLogP: 4.30
• TPSA: 114.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.59
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 4-[4-(aminomethyl)-6-(4-fluoro-3-methylphenyl)-2-pyridinyl]-4-cyclopropyl-4-hydroxy-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]butan-1-one (CID 157135657) is 4-[4-(aminomethyl)-6-(4-fluoro-3-methylphenyl)-2-pyridinyl]-4-cyclopropyl-4-hydroxy-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]butan-1-one.

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

The canonical SMILES for 4-[4-(aminomethyl)-6-(4-fluoro-3-methylphenyl)-2-pyridinyl]-4-cyclopropyl-4-hydroxy-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]butan-1-one is COc1cc(C(=O)CCC(O)(c2cc(CN)cc(-c3ccc(F)c(C)c3)n2)C2CC2)ccc1OCCO.

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

The InChIKey is VKPLQFPCLMULLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33FN2O5/c1-18-13-20(3-7-23(18)30)24-14-19(17-31)15-28(32-24)29(35,22-5-6-22)10-9-25(34)21-4-8-26(37-12-11-33)27(16-21)36-2/h3-4,7-8,13-16,22,33,35H,5-6,9-12,17,31H2,1-2H3.

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

4-[4-(aminomethyl)-6-(4-fluoro-3-methylphenyl)-2-pyridinyl]-4-cyclopropyl-4-hydroxy-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]butan-1-one has a molecular weight of 508.59 g/mol, XLogP of 4.30, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(aminomethyl)-6-(4-fluoro-3-methylphenyl)-2-pyridinyl]-4-cyclopropyl-4-hydroxy-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]butan-1-one is sourced from PubChem (CID 157135657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).