1-(2-fluoro-5-methylphenyl)-3-[4-[[2-[4-[(3S)-3-hydroxypyrrolidine-1-carbonyl]-1H-pyrrol-2-yl]-4-pyridinyl]oxy]phenyl]propan-2-one

C30H28FN3O4 — CID 58167935

About 1-(2-fluoro-5-methylphenyl)-3-[4-[[2-[4-[(3S)-3-hydroxypyrrolidine-1-carbonyl]-1H-pyrrol-2-yl]-4-pyridinyl]oxy]phenyl]propan-2-one

1-(2-fluoro-5-methylphenyl)-3-[4-[[2-[4-[(3S)-3-hydroxypyrrolidine-1-carbonyl]-1H-pyrrol-2-yl]-4-pyridinyl]oxy]phenyl]propan-2-one (PubChem CID 58167935) has the molecular formula C30H28FN3O4 and a molecular weight of 513.57 g/mol. Its IUPAC name is 1-(2-fluoro-5-methylphenyl)-3-[4-[[2-[4-[(3S)-3-hydroxypyrrolidine-1-carbonyl]-1H-pyrrol-2-yl]-4-pyridinyl]oxy]phenyl]propan-2-one.

Molecular Properties

• Compound Name: 1-(2-fluoro-5-methylphenyl)-3-[4-[[2-[4-[(3S)-3-hydroxypyrrolidine-1-carbonyl]-1H-pyrrol-2-yl]-4-pyridinyl]oxy]phenyl]propan-2-one
• PubChem CID: 58167935
• Molecular Formula: C30H28FN3O4
• Molecular Weight: 513.57 g/mol
• Exact Mass: 513.21
• IUPAC Name: 1-(2-fluoro-5-methylphenyl)-3-[4-[[2-[4-[(3S)-3-hydroxypyrrolidine-1-carbonyl]-1H-pyrrol-2-yl]-4-pyridinyl]oxy]phenyl]propan-2-one
• SMILES: Cc1ccc(F)c(CC(=O)Cc2ccc(Oc3ccnc(-c4cc(C(=O)N5CC[C@H](O)C5)c[nH]4)c3)cc2)c1
• InChI: InChI=1S/C30H28FN3O4/c1-19-2-7-27(31)21(12-19)14-24(36)13-20-3-5-25(6-4-20)38-26-8-10-32-29(16-26)28-15-22(17-33-28)30(37)34-11-9-23(35)18-34/h2-8,10,12,15-17,23,33,35H,9,11,13-14,18H2,1H3/t23-/m0/s1
• InChIKey: WPMQMIWOVQEIRX-QHCPKHFHSA-N
• XLogP: 4.88
• TPSA: 95.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.57
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-(2-fluoro-5-methylphenyl)-3-[4-[[2-[4-[(3S)-3-hydroxypyrrolidine-1-carbonyl]-1H-pyrrol-2-yl]-4-pyridinyl]oxy]phenyl]propan-2-one?

The IUPAC name of 1-(2-fluoro-5-methylphenyl)-3-[4-[[2-[4-[(3S)-3-hydroxypyrrolidine-1-carbonyl]-1H-pyrrol-2-yl]-4-pyridinyl]oxy]phenyl]propan-2-one (CID 58167935) is 1-(2-fluoro-5-methylphenyl)-3-[4-[[2-[4-[(3S)-3-hydroxypyrrolidine-1-carbonyl]-1H-pyrrol-2-yl]-4-pyridinyl]oxy]phenyl]propan-2-one.

What is the SMILES notation for 1-(2-fluoro-5-methylphenyl)-3-[4-[[2-[4-[(3S)-3-hydroxypyrrolidine-1-carbonyl]-1H-pyrrol-2-yl]-4-pyridinyl]oxy]phenyl]propan-2-one?

The canonical SMILES for 1-(2-fluoro-5-methylphenyl)-3-[4-[[2-[4-[(3S)-3-hydroxypyrrolidine-1-carbonyl]-1H-pyrrol-2-yl]-4-pyridinyl]oxy]phenyl]propan-2-one is Cc1ccc(F)c(CC(=O)Cc2ccc(Oc3ccnc(-c4cc(C(=O)N5CC[C@H](O)C5)c[nH]4)c3)cc2)c1.

What is the InChIKey of 1-(2-fluoro-5-methylphenyl)-3-[4-[[2-[4-[(3S)-3-hydroxypyrrolidine-1-carbonyl]-1H-pyrrol-2-yl]-4-pyridinyl]oxy]phenyl]propan-2-one?

The InChIKey is WPMQMIWOVQEIRX-QHCPKHFHSA-N. The full InChI is InChI=1S/C30H28FN3O4/c1-19-2-7-27(31)21(12-19)14-24(36)13-20-3-5-25(6-4-20)38-26-8-10-32-29(16-26)28-15-22(17-33-28)30(37)34-11-9-23(35)18-34/h2-8,10,12,15-17,23,33,35H,9,11,13-14,18H2,1H3/t23-/m0/s1.

What are the key properties of 1-(2-fluoro-5-methylphenyl)-3-[4-[[2-[4-[(3S)-3-hydroxypyrrolidine-1-carbonyl]-1H-pyrrol-2-yl]-4-pyridinyl]oxy]phenyl]propan-2-one?

1-(2-fluoro-5-methylphenyl)-3-[4-[[2-[4-[(3S)-3-hydroxypyrrolidine-1-carbonyl]-1H-pyrrol-2-yl]-4-pyridinyl]oxy]phenyl]propan-2-one has a molecular weight of 513.57 g/mol, XLogP of 4.88, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-fluoro-5-methylphenyl)-3-[4-[[2-[4-[(3S)-3-hydroxypyrrolidine-1-carbonyl]-1H-pyrrol-2-yl]-4-pyridinyl]oxy]phenyl]propan-2-one is sourced from PubChem (CID 58167935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).