(3R)-3-[4-[4-[4-(2-aminopropan-2-yl)-6-(4-fluoro-3-methylphenyl)-2-pyridinyl]-5,5,5-trifluoro-4-hydroxypentanoyl]-2-methoxyphenoxy]pyrrolidin-2-one

C31H33F4N3O5 — CID 159833274

About (3R)-3-[4-[4-[4-(2-aminopropan-2-yl)-6-(4-fluoro-3-methylphenyl)-2-pyridinyl]-5,5,5-trifluoro-4-hydroxypentanoyl]-2-methoxyphenoxy]pyrrolidin-2-one

(3R)-3-[4-[4-[4-(2-aminopropan-2-yl)-6-(4-fluoro-3-methylphenyl)-2-pyridinyl]-5,5,5-trifluoro-4-hydroxypentanoyl]-2-methoxyphenoxy]pyrrolidin-2-one (PubChem CID 159833274) has the molecular formula C31H33F4N3O5 and a molecular weight of 603.61 g/mol. Its IUPAC name is (3R)-3-[4-[4-[4-(2-aminopropan-2-yl)-6-(4-fluoro-3-methylphenyl)-2-pyridinyl]-5,5,5-trifluoro-4-hydroxypentanoyl]-2-methoxyphenoxy]pyrrolidin-2-one.

Molecular Properties

• Compound Name: (3R)-3-[4-[4-[4-(2-aminopropan-2-yl)-6-(4-fluoro-3-methylphenyl)-2-pyridinyl]-5,5,5-trifluoro-4-hydroxypentanoyl]-2-methoxyphenoxy]pyrrolidin-2-one
• PubChem CID: 159833274
• Molecular Formula: C31H33F4N3O5
• Molecular Weight: 603.61 g/mol
• Exact Mass: 603.24
• IUPAC Name: (3R)-3-[4-[4-[4-(2-aminopropan-2-yl)-6-(4-fluoro-3-methylphenyl)-2-pyridinyl]-5,5,5-trifluoro-4-hydroxypentanoyl]-2-methoxyphenoxy]pyrrolidin-2-one
• SMILES: COc1cc(C(=O)CCC(O)(c2cc(C(C)(C)N)cc(-c3ccc(F)c(C)c3)n2)C(F)(F)F)ccc1O[C@@H]1CCNC1=O
• InChI: InChI=1S/C31H33F4N3O5/c1-17-13-18(5-7-21(17)32)22-15-20(29(2,3)36)16-27(38-22)30(41,31(33,34)35)11-9-23(39)19-6-8-24(26(14-19)42-4)43-25-10-12-37-28(25)40/h5-8,13-16,25,41H,9-12,36H2,1-4H3,(H,37,40)/t25-,30?/m1/s1
• InChIKey: NGOOKFOKMZDWEL-GOWJNXQMSA-N
• XLogP: 5.08
• TPSA: 123.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.61
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[4-[4-[4-(2-aminopropan-2-yl)-6-(4-fluoro-3-methylphenyl)-2-pyridinyl]-5,5,5-trifluoro-4-hydroxypentanoyl]-2-methoxyphenoxy]pyrrolidin-2-one?

The IUPAC name of (3R)-3-[4-[4-[4-(2-aminopropan-2-yl)-6-(4-fluoro-3-methylphenyl)-2-pyridinyl]-5,5,5-trifluoro-4-hydroxypentanoyl]-2-methoxyphenoxy]pyrrolidin-2-one (CID 159833274) is (3R)-3-[4-[4-[4-(2-aminopropan-2-yl)-6-(4-fluoro-3-methylphenyl)-2-pyridinyl]-5,5,5-trifluoro-4-hydroxypentanoyl]-2-methoxyphenoxy]pyrrolidin-2-one.

What is the SMILES notation for (3R)-3-[4-[4-[4-(2-aminopropan-2-yl)-6-(4-fluoro-3-methylphenyl)-2-pyridinyl]-5,5,5-trifluoro-4-hydroxypentanoyl]-2-methoxyphenoxy]pyrrolidin-2-one?

The canonical SMILES for (3R)-3-[4-[4-[4-(2-aminopropan-2-yl)-6-(4-fluoro-3-methylphenyl)-2-pyridinyl]-5,5,5-trifluoro-4-hydroxypentanoyl]-2-methoxyphenoxy]pyrrolidin-2-one is COc1cc(C(=O)CCC(O)(c2cc(C(C)(C)N)cc(-c3ccc(F)c(C)c3)n2)C(F)(F)F)ccc1O[C@@H]1CCNC1=O.

What is the InChIKey of (3R)-3-[4-[4-[4-(2-aminopropan-2-yl)-6-(4-fluoro-3-methylphenyl)-2-pyridinyl]-5,5,5-trifluoro-4-hydroxypentanoyl]-2-methoxyphenoxy]pyrrolidin-2-one?

The InChIKey is NGOOKFOKMZDWEL-GOWJNXQMSA-N. The full InChI is InChI=1S/C31H33F4N3O5/c1-17-13-18(5-7-21(17)32)22-15-20(29(2,3)36)16-27(38-22)30(41,31(33,34)35)11-9-23(39)19-6-8-24(26(14-19)42-4)43-25-10-12-37-28(25)40/h5-8,13-16,25,41H,9-12,36H2,1-4H3,(H,37,40)/t25-,30?/m1/s1.

What are the key properties of (3R)-3-[4-[4-[4-(2-aminopropan-2-yl)-6-(4-fluoro-3-methylphenyl)-2-pyridinyl]-5,5,5-trifluoro-4-hydroxypentanoyl]-2-methoxyphenoxy]pyrrolidin-2-one?

(3R)-3-[4-[4-[4-(2-aminopropan-2-yl)-6-(4-fluoro-3-methylphenyl)-2-pyridinyl]-5,5,5-trifluoro-4-hydroxypentanoyl]-2-methoxyphenoxy]pyrrolidin-2-one has a molecular weight of 603.61 g/mol, XLogP of 5.08, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-[4-[4-[4-(2-aminopropan-2-yl)-6-(4-fluoro-3-methylphenyl)-2-pyridinyl]-5,5,5-trifluoro-4-hydroxypentanoyl]-2-methoxyphenoxy]pyrrolidin-2-one is sourced from PubChem (CID 159833274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).