4-[4-(2-amino-1-fluoropropan-2-yl)-6-(4-methylphenyl)-2-pyridinyl]-5,5,5-trifluoro-4-hydroxy-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]pentan-1-one

C29H32F4N2O5 — CID 159996317

About 4-[4-(2-amino-1-fluoropropan-2-yl)-6-(4-methylphenyl)-2-pyridinyl]-5,5,5-trifluoro-4-hydroxy-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]pentan-1-one

4-[4-(2-amino-1-fluoropropan-2-yl)-6-(4-methylphenyl)-2-pyridinyl]-5,5,5-trifluoro-4-hydroxy-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]pentan-1-one (PubChem CID 159996317) has the molecular formula C29H32F4N2O5 and a molecular weight of 564.58 g/mol. Its IUPAC name is 4-[4-(2-amino-1-fluoropropan-2-yl)-6-(4-methylphenyl)-2-pyridinyl]-5,5,5-trifluoro-4-hydroxy-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]pentan-1-one.

Molecular Properties

• Compound Name: 4-[4-(2-amino-1-fluoropropan-2-yl)-6-(4-methylphenyl)-2-pyridinyl]-5,5,5-trifluoro-4-hydroxy-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]pentan-1-one
• PubChem CID: 159996317
• Molecular Formula: C29H32F4N2O5
• Molecular Weight: 564.58 g/mol
• Exact Mass: 564.22
• IUPAC Name: 4-[4-(2-amino-1-fluoropropan-2-yl)-6-(4-methylphenyl)-2-pyridinyl]-5,5,5-trifluoro-4-hydroxy-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]pentan-1-one
• SMILES: COc1cc(C(=O)CCC(O)(c2cc(C(C)(N)CF)cc(-c3ccc(C)cc3)n2)C(F)(F)F)ccc1OCCO
• InChI: InChI=1S/C29H32F4N2O5/c1-18-4-6-19(7-5-18)22-15-21(27(2,34)17-30)16-26(35-22)28(38,29(31,32)33)11-10-23(37)20-8-9-24(40-13-12-36)25(14-20)39-3/h4-9,14-16,36,38H,10-13,17,34H2,1-3H3
• InChIKey: MLZWPGCDHKNKCJ-UHFFFAOYSA-N
• XLogP: 4.99
• TPSA: 114.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.58
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-amino-1-fluoropropan-2-yl)-6-(4-methylphenyl)-2-pyridinyl]-5,5,5-trifluoro-4-hydroxy-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]pentan-1-one?

The IUPAC name of 4-[4-(2-amino-1-fluoropropan-2-yl)-6-(4-methylphenyl)-2-pyridinyl]-5,5,5-trifluoro-4-hydroxy-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]pentan-1-one (CID 159996317) is 4-[4-(2-amino-1-fluoropropan-2-yl)-6-(4-methylphenyl)-2-pyridinyl]-5,5,5-trifluoro-4-hydroxy-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]pentan-1-one.

What is the SMILES notation for 4-[4-(2-amino-1-fluoropropan-2-yl)-6-(4-methylphenyl)-2-pyridinyl]-5,5,5-trifluoro-4-hydroxy-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]pentan-1-one?

The canonical SMILES for 4-[4-(2-amino-1-fluoropropan-2-yl)-6-(4-methylphenyl)-2-pyridinyl]-5,5,5-trifluoro-4-hydroxy-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]pentan-1-one is COc1cc(C(=O)CCC(O)(c2cc(C(C)(N)CF)cc(-c3ccc(C)cc3)n2)C(F)(F)F)ccc1OCCO.

What is the InChIKey of 4-[4-(2-amino-1-fluoropropan-2-yl)-6-(4-methylphenyl)-2-pyridinyl]-5,5,5-trifluoro-4-hydroxy-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]pentan-1-one?

The InChIKey is MLZWPGCDHKNKCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32F4N2O5/c1-18-4-6-19(7-5-18)22-15-21(27(2,34)17-30)16-26(35-22)28(38,29(31,32)33)11-10-23(37)20-8-9-24(40-13-12-36)25(14-20)39-3/h4-9,14-16,36,38H,10-13,17,34H2,1-3H3.

What are the key properties of 4-[4-(2-amino-1-fluoropropan-2-yl)-6-(4-methylphenyl)-2-pyridinyl]-5,5,5-trifluoro-4-hydroxy-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]pentan-1-one?

4-[4-(2-amino-1-fluoropropan-2-yl)-6-(4-methylphenyl)-2-pyridinyl]-5,5,5-trifluoro-4-hydroxy-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]pentan-1-one has a molecular weight of 564.58 g/mol, XLogP of 4.99, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(2-amino-1-fluoropropan-2-yl)-6-(4-methylphenyl)-2-pyridinyl]-5,5,5-trifluoro-4-hydroxy-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]pentan-1-one is sourced from PubChem (CID 159996317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).