2-[4-[(4R)-4-[4-(2-aminopropan-2-yl)-6-(3-chloro-4-fluorophenyl)-2-pyridinyl]-4-hydroxypentanoyl]-2-methoxyphenoxy]acetamide

C28H31ClFN3O5 — CID 159096742

About 2-[4-[(4R)-4-[4-(2-aminopropan-2-yl)-6-(3-chloro-4-fluorophenyl)-2-pyridinyl]-4-hydroxypentanoyl]-2-methoxyphenoxy]acetamide

2-[4-[(4R)-4-[4-(2-aminopropan-2-yl)-6-(3-chloro-4-fluorophenyl)-2-pyridinyl]-4-hydroxypentanoyl]-2-methoxyphenoxy]acetamide (PubChem CID 159096742) has the molecular formula C28H31ClFN3O5 and a molecular weight of 544.02 g/mol. Its IUPAC name is 2-[4-[(4R)-4-[4-(2-aminopropan-2-yl)-6-(3-chloro-4-fluorophenyl)-2-pyridinyl]-4-hydroxypentanoyl]-2-methoxyphenoxy]acetamide.

Molecular Properties

• Compound Name: 2-[4-[(4R)-4-[4-(2-aminopropan-2-yl)-6-(3-chloro-4-fluorophenyl)-2-pyridinyl]-4-hydroxypentanoyl]-2-methoxyphenoxy]acetamide
• PubChem CID: 159096742
• Molecular Formula: C28H31ClFN3O5
• Molecular Weight: 544.02 g/mol
• Exact Mass: 543.19
• IUPAC Name: 2-[4-[(4R)-4-[4-(2-aminopropan-2-yl)-6-(3-chloro-4-fluorophenyl)-2-pyridinyl]-4-hydroxypentanoyl]-2-methoxyphenoxy]acetamide
• SMILES: COc1cc(C(=O)CC[C@@](C)(O)c2cc(C(C)(C)N)cc(-c3ccc(F)c(Cl)c3)n2)ccc1OCC(N)=O
• InChI: InChI=1S/C28H31ClFN3O5/c1-27(2,32)18-13-21(16-5-7-20(30)19(29)11-16)33-25(14-18)28(3,36)10-9-22(34)17-6-8-23(24(12-17)37-4)38-15-26(31)35/h5-8,11-14,36H,9-10,15,32H2,1-4H3,(H2,31,35)/t28-/m1/s1
• InChIKey: DHDINRLCIFEAEB-MUUNZHRXSA-N
• XLogP: 4.48
• TPSA: 137.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.02
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4R)-4-[4-(2-aminopropan-2-yl)-6-(3-chloro-4-fluorophenyl)-2-pyridinyl]-4-hydroxypentanoyl]-2-methoxyphenoxy]acetamide?

The IUPAC name of 2-[4-[(4R)-4-[4-(2-aminopropan-2-yl)-6-(3-chloro-4-fluorophenyl)-2-pyridinyl]-4-hydroxypentanoyl]-2-methoxyphenoxy]acetamide (CID 159096742) is 2-[4-[(4R)-4-[4-(2-aminopropan-2-yl)-6-(3-chloro-4-fluorophenyl)-2-pyridinyl]-4-hydroxypentanoyl]-2-methoxyphenoxy]acetamide.

What is the SMILES notation for 2-[4-[(4R)-4-[4-(2-aminopropan-2-yl)-6-(3-chloro-4-fluorophenyl)-2-pyridinyl]-4-hydroxypentanoyl]-2-methoxyphenoxy]acetamide?

The canonical SMILES for 2-[4-[(4R)-4-[4-(2-aminopropan-2-yl)-6-(3-chloro-4-fluorophenyl)-2-pyridinyl]-4-hydroxypentanoyl]-2-methoxyphenoxy]acetamide is COc1cc(C(=O)CC[C@@](C)(O)c2cc(C(C)(C)N)cc(-c3ccc(F)c(Cl)c3)n2)ccc1OCC(N)=O.

What is the InChIKey of 2-[4-[(4R)-4-[4-(2-aminopropan-2-yl)-6-(3-chloro-4-fluorophenyl)-2-pyridinyl]-4-hydroxypentanoyl]-2-methoxyphenoxy]acetamide?

The InChIKey is DHDINRLCIFEAEB-MUUNZHRXSA-N. The full InChI is InChI=1S/C28H31ClFN3O5/c1-27(2,32)18-13-21(16-5-7-20(30)19(29)11-16)33-25(14-18)28(3,36)10-9-22(34)17-6-8-23(24(12-17)37-4)38-15-26(31)35/h5-8,11-14,36H,9-10,15,32H2,1-4H3,(H2,31,35)/t28-/m1/s1.

What are the key properties of 2-[4-[(4R)-4-[4-(2-aminopropan-2-yl)-6-(3-chloro-4-fluorophenyl)-2-pyridinyl]-4-hydroxypentanoyl]-2-methoxyphenoxy]acetamide?

2-[4-[(4R)-4-[4-(2-aminopropan-2-yl)-6-(3-chloro-4-fluorophenyl)-2-pyridinyl]-4-hydroxypentanoyl]-2-methoxyphenoxy]acetamide has a molecular weight of 544.02 g/mol, XLogP of 4.48, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(4R)-4-[4-(2-aminopropan-2-yl)-6-(3-chloro-4-fluorophenyl)-2-pyridinyl]-4-hydroxypentanoyl]-2-methoxyphenoxy]acetamide is sourced from PubChem (CID 159096742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).