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

C31H32FN3O4 — CID 161072266

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

1-[2-fluoro-4-[[2-[4-[(3R)-3-hydroxypyrrolidine-1-carbonyl]-1H-pyrrol-2-yl]-4-pyridinyl]oxy]phenyl]-3-(3-methylphenyl)propan-2-one;methane (PubChem CID 161072266) has the molecular formula C31H32FN3O4 and a molecular weight of 529.61 g/mol. Its IUPAC name is 1-[2-fluoro-4-[[2-[4-[(3R)-3-hydroxypyrrolidine-1-carbonyl]-1H-pyrrol-2-yl]-4-pyridinyl]oxy]phenyl]-3-(3-methylphenyl)propan-2-one;methane.

Molecular Properties

• Compound Name: 1-[2-fluoro-4-[[2-[4-[(3R)-3-hydroxypyrrolidine-1-carbonyl]-1H-pyrrol-2-yl]-4-pyridinyl]oxy]phenyl]-3-(3-methylphenyl)propan-2-one;methane
• PubChem CID: 161072266
• Molecular Formula: C31H32FN3O4
• Molecular Weight: 529.61 g/mol
• Exact Mass: 529.24
• IUPAC Name: 1-[2-fluoro-4-[[2-[4-[(3R)-3-hydroxypyrrolidine-1-carbonyl]-1H-pyrrol-2-yl]-4-pyridinyl]oxy]phenyl]-3-(3-methylphenyl)propan-2-one;methane
• SMILES: C.Cc1cccc(CC(=O)Cc2ccc(Oc3ccnc(-c4cc(C(=O)N5CC[C@@H](O)C5)c[nH]4)c3)cc2F)c1
• InChI: InChI=1S/C30H28FN3O4.CH4/c1-19-3-2-4-20(11-19)12-24(36)13-21-5-6-25(15-27(21)31)38-26-7-9-32-29(16-26)28-14-22(17-33-28)30(37)34-10-8-23(35)18-34;/h2-7,9,11,14-17,23,33,35H,8,10,12-13,18H2,1H3;1H4/t23-;/m1./s1
• InChIKey: UEUUNBBNGWOUHM-GNAFDRTKSA-N
• XLogP: 5.51
• TPSA: 95.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.61
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 1-[2-fluoro-4-[[2-[4-[(3R)-3-hydroxypyrrolidine-1-carbonyl]-1H-pyrrol-2-yl]-4-pyridinyl]oxy]phenyl]-3-(3-methylphenyl)propan-2-one;methane (CID 161072266) is 1-[2-fluoro-4-[[2-[4-[(3R)-3-hydroxypyrrolidine-1-carbonyl]-1H-pyrrol-2-yl]-4-pyridinyl]oxy]phenyl]-3-(3-methylphenyl)propan-2-one;methane.

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

The canonical SMILES for 1-[2-fluoro-4-[[2-[4-[(3R)-3-hydroxypyrrolidine-1-carbonyl]-1H-pyrrol-2-yl]-4-pyridinyl]oxy]phenyl]-3-(3-methylphenyl)propan-2-one;methane is C.Cc1cccc(CC(=O)Cc2ccc(Oc3ccnc(-c4cc(C(=O)N5CC[C@@H](O)C5)c[nH]4)c3)cc2F)c1.

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

The InChIKey is UEUUNBBNGWOUHM-GNAFDRTKSA-N. The full InChI is InChI=1S/C30H28FN3O4.CH4/c1-19-3-2-4-20(11-19)12-24(36)13-21-5-6-25(15-27(21)31)38-26-7-9-32-29(16-26)28-14-22(17-33-28)30(37)34-10-8-23(35)18-34;/h2-7,9,11,14-17,23,33,35H,8,10,12-13,18H2,1H3;1H4/t23-;/m1./s1.

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

1-[2-fluoro-4-[[2-[4-[(3R)-3-hydroxypyrrolidine-1-carbonyl]-1H-pyrrol-2-yl]-4-pyridinyl]oxy]phenyl]-3-(3-methylphenyl)propan-2-one;methane has a molecular weight of 529.61 g/mol, XLogP of 5.51, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-fluoro-4-[[2-[4-[(3R)-3-hydroxypyrrolidine-1-carbonyl]-1H-pyrrol-2-yl]-4-pyridinyl]oxy]phenyl]-3-(3-methylphenyl)propan-2-one;methane is sourced from PubChem (CID 161072266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).