1-(2-fluoro-5-methylphenyl)-3-[4-[[2-[4-[3-(1-hydroxyethenyl)pyrrolidine-1-carbonyl]-1H-pyrrol-2-yl]-4-pyridinyl]oxy]phenyl]propan-2-one;5-[4-[4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-N-(2-hydroxyprop-2-enyl)-1H-pyrrole-3-carboxamide;N-(2-hydroxybutyl)-5-[4-[4-[3-(3-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxamide;1-[4-[[2-[4-[(3R)-3-hydroxypiperidine-1-carbonyl]-1H-pyrrol-2-yl]-4-pyridinyl]oxy]phenyl]-3-(3-methylphenyl)propan-2-one

C122H118F2N12O16 — CID 157119880

About 1-(2-fluoro-5-methylphenyl)-3-[4-[[2-[4-[3-(1-hydroxyethenyl)pyrrolidine-1-carbonyl]-1H-pyrrol-2-yl]-4-pyridinyl]oxy]phenyl]propan-2-one;5-[4-[4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-N-(2-hydroxyprop-2-enyl)-1H-pyrrole-3-carboxamide;N-(2-hydroxybutyl)-5-[4-[4-[3-(3-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxamide;1-[4-[[2-[4-[(3R)-3-hydroxypiperidine-1-carbonyl]-1H-pyrrol-2-yl]-4-pyridinyl]oxy]phenyl]-3-(3-methylphenyl)propan-2-one

1-(2-fluoro-5-methylphenyl)-3-[4-[[2-[4-[3-(1-hydroxyethenyl)pyrrolidine-1-carbonyl]-1H-pyrrol-2-yl]-4-pyridinyl]oxy]phenyl]propan-2-one;5-[4-[4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-N-(2-hydroxyprop-2-enyl)-1H-pyrrole-3-carboxamide;N-(2-hydroxybutyl)-5-[4-[4-[3-(3-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxamide;1-[4-[[2-[4-[(3R)-3-hydroxypiperidine-1-carbonyl]-1H-pyrrol-2-yl]-4-pyridinyl]oxy]phenyl]-3-(3-methylphenyl)propan-2-one (PubChem CID 157119880) has the molecular formula C122H118F2N12O16 and a molecular weight of 2046.35 g/mol. Its IUPAC name is 1-(2-fluoro-5-methylphenyl)-3-[4-[[2-[4-[3-(1-hydroxyethenyl)pyrrolidine-1-carbonyl]-1H-pyrrol-2-yl]-4-pyridinyl]oxy]phenyl]propan-2-one;5-[4-[4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-N-(2-hydroxyprop-2-enyl)-1H-pyrrole-3-carboxamide;N-(2-hydroxybutyl)-5-[4-[4-[3-(3-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxamide;1-[4-[[2-[4-[(3R)-3-hydroxypiperidine-1-carbonyl]-1H-pyrrol-2-yl]-4-pyridinyl]oxy]phenyl]-3-(3-methylphenyl)propan-2-one.

Molecular Properties

• Compound Name: 1-(2-fluoro-5-methylphenyl)-3-[4-[[2-[4-[3-(1-hydroxyethenyl)pyrrolidine-1-carbonyl]-1H-pyrrol-2-yl]-4-pyridinyl]oxy]phenyl]propan-2-one;5-[4-[4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-N-(2-hydroxyprop-2-enyl)-1H-pyrrole-3-carboxamide;N-(2-hydroxybutyl)-5-[4-[4-[3-(3-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxamide;1-[4-[[2-[4-[(3R)-3-hydroxypiperidine-1-carbonyl]-1H-pyrrol-2-yl]-4-pyridinyl]oxy]phenyl]-3-(3-methylphenyl)propan-2-one
• PubChem CID: 157119880
• Molecular Formula: C122H118F2N12O16
• Molecular Weight: 2046.35 g/mol
• Exact Mass: 2044.88
• IUPAC Name: 1-(2-fluoro-5-methylphenyl)-3-[4-[[2-[4-[3-(1-hydroxyethenyl)pyrrolidine-1-carbonyl]-1H-pyrrol-2-yl]-4-pyridinyl]oxy]phenyl]propan-2-one;5-[4-[4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-N-(2-hydroxyprop-2-enyl)-1H-pyrrole-3-carboxamide;N-(2-hydroxybutyl)-5-[4-[4-[3-(3-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxamide;1-[4-[[2-[4-[(3R)-3-hydroxypiperidine-1-carbonyl]-1H-pyrrol-2-yl]-4-pyridinyl]oxy]phenyl]-3-(3-methylphenyl)propan-2-one
• SMILES: C=C(O)C1CCN(C(=O)c2c[nH]c(-c3cc(Oc4ccc(CC(=O)Cc5cc(C)ccc5F)cc4)ccn3)c2)C1.C=C(O)CNC(=O)c1c[nH]c(-c2cc(Oc3ccc(CC(=O)Cc4cc(C)ccc4F)cc3)ccn2)c1.CCC(O)CNC(=O)c1c[nH]c(-c2cc(Oc3ccc(CC(=O)Cc4cccc(C)c4)cc3)ccn2)c1.Cc1cccc(CC(=O)Cc2ccc(Oc3ccnc(-c4cc(C(=O)N5CCC[C@@H](O)C5)c[nH]4)c3)cc2)c1
• InChI: InChI=1S/C32H30FN3O4.C31H31N3O4.C30H31N3O4.C29H26FN3O4/c1-20-3-8-29(33)24(13-20)15-26(38)14-22-4-6-27(7-5-22)40-28-9-11-34-31(17-28)30-16-25(18-35-30)32(39)36-12-10-23(19-36)21(2)37;1-21-4-2-5-23(14-21)16-26(36)15-22-7-9-27(10-8-22)38-28-11-12-32-30(18-28)29-17-24(19-33-29)31(37)34-13-3-6-25(35)20-34;1-3-24(34)19-33-30(36)23-16-28(32-18-23)29-17-27(11-12-31-29)37-26-9-7-21(8-10-26)14-25(35)15-22-6-4-5-20(2)13-22;1-18-3-8-26(30)21(11-18)13-23(35)12-20-4-6-24(7-5-20)37-25-9-10-31-28(15-25)27-14-22(17-32-27)29(36)33-16-19(2)34/h3-9,11,13,16-18,23,35,37H,2,10,12,14-15,19H2,1H3;2,4-5,7-12,14,17-19,25,33,35H,3,6,13,15-16,20H2,1H3;4-13,16-18,24,32,34H,3,14-15,19H2,1-2H3,(H,33,36);3-11,14-15,17,32,34H,2,12-13,16H2,1H3,(H,33,36)/t;25-;;/m.1../s1
• InChIKey: AHVOMQLXDXSWJT-NXVRCFTKSA-N
• XLogP: 21.84
• TPSA: 399.66 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 20
• Rotatable Bonds: 38
• Heavy Atoms: 152
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2046.35
LogP ≤ 5	21.84
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(2-fluoro-5-methylphenyl)-3-[4-[[2-[4-[3-(1-hydroxyethenyl)pyrrolidine-1-carbonyl]-1H-pyrrol-2-yl]-4-pyridinyl]oxy]phenyl]propan-2-one;5-[4-[4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-N-(2-hydroxyprop-2-enyl)-1H-pyrrole-3-carboxamide;N-(2-hydroxybutyl)-5-[4-[4-[3-(3-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxamide;1-[4-[[2-[4-[(3R)-3-hydroxypiperidine-1-carbonyl]-1H-pyrrol-2-yl]-4-pyridinyl]oxy]phenyl]-3-(3-methylphenyl)propan-2-one?

The IUPAC name of 1-(2-fluoro-5-methylphenyl)-3-[4-[[2-[4-[3-(1-hydroxyethenyl)pyrrolidine-1-carbonyl]-1H-pyrrol-2-yl]-4-pyridinyl]oxy]phenyl]propan-2-one;5-[4-[4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-N-(2-hydroxyprop-2-enyl)-1H-pyrrole-3-carboxamide;N-(2-hydroxybutyl)-5-[4-[4-[3-(3-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxamide;1-[4-[[2-[4-[(3R)-3-hydroxypiperidine-1-carbonyl]-1H-pyrrol-2-yl]-4-pyridinyl]oxy]phenyl]-3-(3-methylphenyl)propan-2-one (CID 157119880) is 1-(2-fluoro-5-methylphenyl)-3-[4-[[2-[4-[3-(1-hydroxyethenyl)pyrrolidine-1-carbonyl]-1H-pyrrol-2-yl]-4-pyridinyl]oxy]phenyl]propan-2-one;5-[4-[4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-N-(2-hydroxyprop-2-enyl)-1H-pyrrole-3-carboxamide;N-(2-hydroxybutyl)-5-[4-[4-[3-(3-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxamide;1-[4-[[2-[4-[(3R)-3-hydroxypiperidine-1-carbonyl]-1H-pyrrol-2-yl]-4-pyridinyl]oxy]phenyl]-3-(3-methylphenyl)propan-2-one.

What is the SMILES notation for 1-(2-fluoro-5-methylphenyl)-3-[4-[[2-[4-[3-(1-hydroxyethenyl)pyrrolidine-1-carbonyl]-1H-pyrrol-2-yl]-4-pyridinyl]oxy]phenyl]propan-2-one;5-[4-[4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-N-(2-hydroxyprop-2-enyl)-1H-pyrrole-3-carboxamide;N-(2-hydroxybutyl)-5-[4-[4-[3-(3-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxamide;1-[4-[[2-[4-[(3R)-3-hydroxypiperidine-1-carbonyl]-1H-pyrrol-2-yl]-4-pyridinyl]oxy]phenyl]-3-(3-methylphenyl)propan-2-one?

The canonical SMILES for 1-(2-fluoro-5-methylphenyl)-3-[4-[[2-[4-[3-(1-hydroxyethenyl)pyrrolidine-1-carbonyl]-1H-pyrrol-2-yl]-4-pyridinyl]oxy]phenyl]propan-2-one;5-[4-[4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-N-(2-hydroxyprop-2-enyl)-1H-pyrrole-3-carboxamide;N-(2-hydroxybutyl)-5-[4-[4-[3-(3-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxamide;1-[4-[[2-[4-[(3R)-3-hydroxypiperidine-1-carbonyl]-1H-pyrrol-2-yl]-4-pyridinyl]oxy]phenyl]-3-(3-methylphenyl)propan-2-one is C=C(O)C1CCN(C(=O)c2c[nH]c(-c3cc(Oc4ccc(CC(=O)Cc5cc(C)ccc5F)cc4)ccn3)c2)C1.C=C(O)CNC(=O)c1c[nH]c(-c2cc(Oc3ccc(CC(=O)Cc4cc(C)ccc4F)cc3)ccn2)c1.CCC(O)CNC(=O)c1c[nH]c(-c2cc(Oc3ccc(CC(=O)Cc4cccc(C)c4)cc3)ccn2)c1.Cc1cccc(CC(=O)Cc2ccc(Oc3ccnc(-c4cc(C(=O)N5CCC[C@@H](O)C5)c[nH]4)c3)cc2)c1.

What is the InChIKey of 1-(2-fluoro-5-methylphenyl)-3-[4-[[2-[4-[3-(1-hydroxyethenyl)pyrrolidine-1-carbonyl]-1H-pyrrol-2-yl]-4-pyridinyl]oxy]phenyl]propan-2-one;5-[4-[4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-N-(2-hydroxyprop-2-enyl)-1H-pyrrole-3-carboxamide;N-(2-hydroxybutyl)-5-[4-[4-[3-(3-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxamide;1-[4-[[2-[4-[(3R)-3-hydroxypiperidine-1-carbonyl]-1H-pyrrol-2-yl]-4-pyridinyl]oxy]phenyl]-3-(3-methylphenyl)propan-2-one?

The InChIKey is AHVOMQLXDXSWJT-NXVRCFTKSA-N. The full InChI is InChI=1S/C32H30FN3O4.C31H31N3O4.C30H31N3O4.C29H26FN3O4/c1-20-3-8-29(33)24(13-20)15-26(38)14-22-4-6-27(7-5-22)40-28-9-11-34-31(17-28)30-16-25(18-35-30)32(39)36-12-10-23(19-36)21(2)37;1-21-4-2-5-23(14-21)16-26(36)15-22-7-9-27(10-8-22)38-28-11-12-32-30(18-28)29-17-24(19-33-29)31(37)34-13-3-6-25(35)20-34;1-3-24(34)19-33-30(36)23-16-28(32-18-23)29-17-27(11-12-31-29)37-26-9-7-21(8-10-26)14-25(35)15-22-6-4-5-20(2)13-22;1-18-3-8-26(30)21(11-18)13-23(35)12-20-4-6-24(7-5-20)37-25-9-10-31-28(15-25)27-14-22(17-32-27)29(36)33-16-19(2)34/h3-9,11,13,16-18,23,35,37H,2,10,12,14-15,19H2,1H3;2,4-5,7-12,14,17-19,25,33,35H,3,6,13,15-16,20H2,1H3;4-13,16-18,24,32,34H,3,14-15,19H2,1-2H3,(H,33,36);3-11,14-15,17,32,34H,2,12-13,16H2,1H3,(H,33,36)/t;25-;;/m.1../s1.

What are the key properties of 1-(2-fluoro-5-methylphenyl)-3-[4-[[2-[4-[3-(1-hydroxyethenyl)pyrrolidine-1-carbonyl]-1H-pyrrol-2-yl]-4-pyridinyl]oxy]phenyl]propan-2-one;5-[4-[4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-N-(2-hydroxyprop-2-enyl)-1H-pyrrole-3-carboxamide;N-(2-hydroxybutyl)-5-[4-[4-[3-(3-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxamide;1-[4-[[2-[4-[(3R)-3-hydroxypiperidine-1-carbonyl]-1H-pyrrol-2-yl]-4-pyridinyl]oxy]phenyl]-3-(3-methylphenyl)propan-2-one?

1-(2-fluoro-5-methylphenyl)-3-[4-[[2-[4-[3-(1-hydroxyethenyl)pyrrolidine-1-carbonyl]-1H-pyrrol-2-yl]-4-pyridinyl]oxy]phenyl]propan-2-one;5-[4-[4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-N-(2-hydroxyprop-2-enyl)-1H-pyrrole-3-carboxamide;N-(2-hydroxybutyl)-5-[4-[4-[3-(3-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxamide;1-[4-[[2-[4-[(3R)-3-hydroxypiperidine-1-carbonyl]-1H-pyrrol-2-yl]-4-pyridinyl]oxy]phenyl]-3-(3-methylphenyl)propan-2-one has a molecular weight of 2046.35 g/mol, XLogP of 21.84, 38 rotatable bonds, 10 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-fluoro-5-methylphenyl)-3-[4-[[2-[4-[3-(1-hydroxyethenyl)pyrrolidine-1-carbonyl]-1H-pyrrol-2-yl]-4-pyridinyl]oxy]phenyl]propan-2-one;5-[4-[4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-N-(2-hydroxyprop-2-enyl)-1H-pyrrole-3-carboxamide;N-(2-hydroxybutyl)-5-[4-[4-[3-(3-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxamide;1-[4-[[2-[4-[(3R)-3-hydroxypiperidine-1-carbonyl]-1H-pyrrol-2-yl]-4-pyridinyl]oxy]phenyl]-3-(3-methylphenyl)propan-2-one is sourced from PubChem (CID 157119880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).