azetidin-1-yl-[3-fluoro-4-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-[5-(5-methyl-1H-imidazol-2-yl)-1H-pyrrol-2-yl]phenoxy]phenyl]methanone

C28H29FN4O4 — CID 141247681

About azetidin-1-yl-[3-fluoro-4-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-[5-(5-methyl-1H-imidazol-2-yl)-1H-pyrrol-2-yl]phenoxy]phenyl]methanone

azetidin-1-yl-[3-fluoro-4-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-[5-(5-methyl-1H-imidazol-2-yl)-1H-pyrrol-2-yl]phenoxy]phenyl]methanone (PubChem CID 141247681) has the molecular formula C28H29FN4O4 and a molecular weight of 504.56 g/mol. Its IUPAC name is azetidin-1-yl-[3-fluoro-4-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-[5-(5-methyl-1H-imidazol-2-yl)-1H-pyrrol-2-yl]phenoxy]phenyl]methanone.

Molecular Properties

• Compound Name: azetidin-1-yl-[3-fluoro-4-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-[5-(5-methyl-1H-imidazol-2-yl)-1H-pyrrol-2-yl]phenoxy]phenyl]methanone
• PubChem CID: 141247681
• Molecular Formula: C28H29FN4O4
• Molecular Weight: 504.56 g/mol
• Exact Mass: 504.22
• IUPAC Name: azetidin-1-yl-[3-fluoro-4-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-[5-(5-methyl-1H-imidazol-2-yl)-1H-pyrrol-2-yl]phenoxy]phenyl]methanone
• SMILES: COC[C@H](C)Oc1cc(Oc2ccc(C(=O)N3CCC3)cc2F)cc(-c2ccc(-c3ncc(C)[nH]3)[nH]2)c1
• InChI: InChI=1S/C28H29FN4O4/c1-17-15-30-27(31-17)25-7-6-24(32-25)20-11-21(36-18(2)16-35-3)14-22(12-20)37-26-8-5-19(13-23(26)29)28(34)33-9-4-10-33/h5-8,11-15,18,32H,4,9-10,16H2,1-3H3,(H,30,31)/t18-/m0/s1
• InChIKey: FXDUEOCMGHGLMD-SFHVURJKSA-N
• XLogP: 5.57
• TPSA: 92.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.56
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of azetidin-1-yl-[3-fluoro-4-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-[5-(5-methyl-1H-imidazol-2-yl)-1H-pyrrol-2-yl]phenoxy]phenyl]methanone?

The IUPAC name of azetidin-1-yl-[3-fluoro-4-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-[5-(5-methyl-1H-imidazol-2-yl)-1H-pyrrol-2-yl]phenoxy]phenyl]methanone (CID 141247681) is azetidin-1-yl-[3-fluoro-4-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-[5-(5-methyl-1H-imidazol-2-yl)-1H-pyrrol-2-yl]phenoxy]phenyl]methanone.

What is the SMILES notation for azetidin-1-yl-[3-fluoro-4-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-[5-(5-methyl-1H-imidazol-2-yl)-1H-pyrrol-2-yl]phenoxy]phenyl]methanone?

The canonical SMILES for azetidin-1-yl-[3-fluoro-4-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-[5-(5-methyl-1H-imidazol-2-yl)-1H-pyrrol-2-yl]phenoxy]phenyl]methanone is COC[C@H](C)Oc1cc(Oc2ccc(C(=O)N3CCC3)cc2F)cc(-c2ccc(-c3ncc(C)[nH]3)[nH]2)c1.

What is the InChIKey of azetidin-1-yl-[3-fluoro-4-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-[5-(5-methyl-1H-imidazol-2-yl)-1H-pyrrol-2-yl]phenoxy]phenyl]methanone?

The InChIKey is FXDUEOCMGHGLMD-SFHVURJKSA-N. The full InChI is InChI=1S/C28H29FN4O4/c1-17-15-30-27(31-17)25-7-6-24(32-25)20-11-21(36-18(2)16-35-3)14-22(12-20)37-26-8-5-19(13-23(26)29)28(34)33-9-4-10-33/h5-8,11-15,18,32H,4,9-10,16H2,1-3H3,(H,30,31)/t18-/m0/s1.

What are the key properties of azetidin-1-yl-[3-fluoro-4-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-[5-(5-methyl-1H-imidazol-2-yl)-1H-pyrrol-2-yl]phenoxy]phenyl]methanone?

azetidin-1-yl-[3-fluoro-4-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-[5-(5-methyl-1H-imidazol-2-yl)-1H-pyrrol-2-yl]phenoxy]phenyl]methanone has a molecular weight of 504.56 g/mol, XLogP of 5.57, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for azetidin-1-yl-[3-fluoro-4-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-[5-(5-methyl-1H-imidazol-2-yl)-1H-pyrrol-2-yl]phenoxy]phenyl]methanone is sourced from PubChem (CID 141247681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).