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;5-[4-[3-fluoro-4-[3-(3-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-N-(4-oxopentyl)-1H-pyrrole-3-carboxamide;5-[4-[3-fluoro-4-[3-(3-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxylic acid;1-[2-fluoro-4-[[2-[4-(3-methylpiperidine-1-carbonyl)-1H-pyrrol-2-yl]-4-pyridinyl]oxy]phenyl]-3-(3-methylphenyl)propan-2-one

C119H111F4N11O15 — CID 157185294

IUPAC1-[2-fluoro-4-[[2-[4-[(3R)-3-hydroxypyrrolidine-1-carbonyl]-1H-pyrrol-2-yl]-4-pyridinyl]oxy]phenyl]-3-(3-methylphenyl)propan-2-one;5-[4-[3-fluoro-4-[3-(3-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-N-(4-oxopentyl)-1H-pyrrole-3-carboxamide;5-[4-[3-fluoro-4-[3-(3-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxylic acid;1-[2-fluoro-4-[[2-[4-(3-methylpiperidine-1-carbonyl)-1H-pyrrol-2-yl]-4-pyridinyl]oxy]phenyl]-3-(3-methylphenyl)propan-2-one
SMILESCC(=O)CCCNC(=O)c1c[nH]c(-c2cc(Oc3ccc(CC(=O)Cc4cccc(C)c4)c(F)c3)ccn2)c1.Cc1cccc(CC(=O)Cc2ccc(Oc3ccnc(-c4cc(C(=O)N5CCCC(C)C5)c[nH]4)c3)cc2F)c1.Cc1cccc(CC(=O)Cc2ccc(Oc3ccnc(-c4cc(C(=O)N5CC[C@@H](O)C5)c[nH]4)c3)cc2F)c1.Cc1cccc(CC(=O)Cc2ccc(Oc3ccnc(-c4cc(C(=O)O)c[nH]4)c3)cc2F)c1
InChIInChI=1S/C32H32FN3O3.C31H30FN3O4.C30H28FN3O4.C26H21FN2O4/c1-21-5-3-7-23(13-21)14-26(37)15-24-8-9-27(17-29(24)33)39-28-10-11-34-31(18-28)30-16-25(19-35-30)32(38)36-12-4-6-22(2)20-36;1-20-5-3-7-22(13-20)14-25(37)15-23-8-9-26(17-28(23)32)39-27-10-12-33-30(18-27)29-16-24(19-35-29)31(38)34-11-4-6-21(2)36;1-19-3-2-4-20(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;1-16-3-2-4-17(9-16)10-20(30)11-18-5-6-21(13-23(18)27)33-22-7-8-28-25(14-22)24-12-19(15-29-24)26(31)32/h3,5,7-11,13,16-19,22,35H,4,6,12,14-15,20H2,1-2H3;3,5,7-10,12-13,16-19,35H,4,6,11,14-15H2,1-2H3,(H,34,38);2-7,9,11,14-17,23,33,35H,8,10,12-13,18H2,1H3;2-9,12-15,29H,10-11H2,1H3,(H,31,32)/t;;23-;/m..1./s1
InChIKeyAPAWYDSVYVOBMV-JRRUULGYSA-N
MW2011.25 g/mol
LogP22.56
Rot. Bonds36

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;5-[4-[3-fluoro-4-[3-(3-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-N-(4-oxopentyl)-1H-pyrrole-3-carboxamide;5-[4-[3-fluoro-4-[3-(3-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxylic acid;1-[2-fluoro-4-[[2-[4-(3-methylpiperidine-1-carbonyl)-1H-pyrrol-2-yl]-4-pyridinyl]oxy]phenyl]-3-(3-methylphenyl)propan-2-one

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;5-[4-[3-fluoro-4-[3-(3-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-N-(4-oxopentyl)-1H-pyrrole-3-carboxamide;5-[4-[3-fluoro-4-[3-(3-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxylic acid;1-[2-fluoro-4-[[2-[4-(3-methylpiperidine-1-carbonyl)-1H-pyrrol-2-yl]-4-pyridinyl]oxy]phenyl]-3-(3-methylphenyl)propan-2-one (PubChem CID 157185294) has the molecular formula C119H111F4N11O15 and a molecular weight of 2011.25 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;5-[4-[3-fluoro-4-[3-(3-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-N-(4-oxopentyl)-1H-pyrrole-3-carboxamide;5-[4-[3-fluoro-4-[3-(3-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxylic acid;1-[2-fluoro-4-[[2-[4-(3-methylpiperidine-1-carbonyl)-1H-pyrrol-2-yl]-4-pyridinyl]oxy]phenyl]-3-(3-methylphenyl)propan-2-one.

Molecular Properties

Compound Name1-[2-fluoro-4-[[2-[4-[(3R)-3-hydroxypyrrolidine-1-carbonyl]-1H-pyrrol-2-yl]-4-pyridinyl]oxy]phenyl]-3-(3-methylphenyl)propan-2-one;5-[4-[3-fluoro-4-[3-(3-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-N-(4-oxopentyl)-1H-pyrrole-3-carboxamide;5-[4-[3-fluoro-4-[3-(3-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxylic acid;1-[2-fluoro-4-[[2-[4-(3-methylpiperidine-1-carbonyl)-1H-pyrrol-2-yl]-4-pyridinyl]oxy]phenyl]-3-(3-methylphenyl)propan-2-one
PubChem CID157185294
Molecular FormulaC119H111F4N11O15
Molecular Weight2011.25 g/mol
Exact Mass2009.82
IUPAC Name1-[2-fluoro-4-[[2-[4-[(3R)-3-hydroxypyrrolidine-1-carbonyl]-1H-pyrrol-2-yl]-4-pyridinyl]oxy]phenyl]-3-(3-methylphenyl)propan-2-one;5-[4-[3-fluoro-4-[3-(3-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-N-(4-oxopentyl)-1H-pyrrole-3-carboxamide;5-[4-[3-fluoro-4-[3-(3-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxylic acid;1-[2-fluoro-4-[[2-[4-(3-methylpiperidine-1-carbonyl)-1H-pyrrol-2-yl]-4-pyridinyl]oxy]phenyl]-3-(3-methylphenyl)propan-2-one
SMILESCC(=O)CCCNC(=O)c1c[nH]c(-c2cc(Oc3ccc(CC(=O)Cc4cccc(C)c4)c(F)c3)ccn2)c1.Cc1cccc(CC(=O)Cc2ccc(Oc3ccnc(-c4cc(C(=O)N5CCCC(C)C5)c[nH]4)c3)cc2F)c1.Cc1cccc(CC(=O)Cc2ccc(Oc3ccnc(-c4cc(C(=O)N5CC[C@@H](O)C5)c[nH]4)c3)cc2F)c1.Cc1cccc(CC(=O)Cc2ccc(Oc3ccnc(-c4cc(C(=O)O)c[nH]4)c3)cc2F)c1
InChIInChI=1S/C32H32FN3O3.C31H30FN3O4.C30H28FN3O4.C26H21FN2O4/c1-21-5-3-7-23(13-21)14-26(37)15-24-8-9-27(17-29(24)33)39-28-10-11-34-31(18-28)30-16-25(19-35-30)32(38)36-12-4-6-22(2)20-36;1-20-5-3-7-22(13-20)14-25(37)15-23-8-9-26(17-28(23)32)39-27-10-12-33-30(18-27)29-16-24(19-35-29)31(38)34-11-4-6-21(2)36;1-19-3-2-4-20(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;1-16-3-2-4-17(9-16)10-20(30)11-18-5-6-21(13-23(18)27)33-22-7-8-28-25(14-22)24-12-19(15-29-24)26(31)32/h3,5,7-11,13,16-19,22,35H,4,6,12,14-15,20H2,1-2H3;3,5,7-10,12-13,16-19,35H,4,6,11,14-15H2,1-2H3,(H,34,38);2-7,9,11,14-17,23,33,35H,8,10,12-13,18H2,1H3;2-9,12-15,29H,10-11H2,1H3,(H,31,32)/t;;23-;/m..1./s1
InChIKeyAPAWYDSVYVOBMV-JRRUULGYSA-N
XLogP22.56
TPSA364.24 Ų
H-Bond Donors7
H-Bond Acceptors18
Rotatable Bonds36
Heavy Atoms149
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002011.25
LogP ≤ 522.56
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 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;5-[4-[3-fluoro-4-[3-(3-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-N-(4-oxopentyl)-1H-pyrrole-3-carboxamide;5-[4-[3-fluoro-4-[3-(3-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxylic acid;1-[2-fluoro-4-[[2-[4-(3-methylpiperidine-1-carbonyl)-1H-pyrrol-2-yl]-4-pyridinyl]oxy]phenyl]-3-(3-methylphenyl)propan-2-one with MolForge

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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;5-[4-[3-fluoro-4-[3-(3-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-N-(4-oxopentyl)-1H-pyrrole-3-carboxamide;5-[4-[3-fluoro-4-[3-(3-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxylic acid;1-[2-fluoro-4-[[2-[4-(3-methylpiperidine-1-carbonyl)-1H-pyrrol-2-yl]-4-pyridinyl]oxy]phenyl]-3-(3-methylphenyl)propan-2-one?
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;5-[4-[3-fluoro-4-[3-(3-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-N-(4-oxopentyl)-1H-pyrrole-3-carboxamide;5-[4-[3-fluoro-4-[3-(3-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxylic acid;1-[2-fluoro-4-[[2-[4-(3-methylpiperidine-1-carbonyl)-1H-pyrrol-2-yl]-4-pyridinyl]oxy]phenyl]-3-(3-methylphenyl)propan-2-one (CID 157185294) 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;5-[4-[3-fluoro-4-[3-(3-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-N-(4-oxopentyl)-1H-pyrrole-3-carboxamide;5-[4-[3-fluoro-4-[3-(3-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxylic acid;1-[2-fluoro-4-[[2-[4-(3-methylpiperidine-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-4-[[2-[4-[(3R)-3-hydroxypyrrolidine-1-carbonyl]-1H-pyrrol-2-yl]-4-pyridinyl]oxy]phenyl]-3-(3-methylphenyl)propan-2-one;5-[4-[3-fluoro-4-[3-(3-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-N-(4-oxopentyl)-1H-pyrrole-3-carboxamide;5-[4-[3-fluoro-4-[3-(3-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxylic acid;1-[2-fluoro-4-[[2-[4-(3-methylpiperidine-1-carbonyl)-1H-pyrrol-2-yl]-4-pyridinyl]oxy]phenyl]-3-(3-methylphenyl)propan-2-one?
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;5-[4-[3-fluoro-4-[3-(3-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-N-(4-oxopentyl)-1H-pyrrole-3-carboxamide;5-[4-[3-fluoro-4-[3-(3-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxylic acid;1-[2-fluoro-4-[[2-[4-(3-methylpiperidine-1-carbonyl)-1H-pyrrol-2-yl]-4-pyridinyl]oxy]phenyl]-3-(3-methylphenyl)propan-2-one is CC(=O)CCCNC(=O)c1c[nH]c(-c2cc(Oc3ccc(CC(=O)Cc4cccc(C)c4)c(F)c3)ccn2)c1.Cc1cccc(CC(=O)Cc2ccc(Oc3ccnc(-c4cc(C(=O)N5CCCC(C)C5)c[nH]4)c3)cc2F)c1.Cc1cccc(CC(=O)Cc2ccc(Oc3ccnc(-c4cc(C(=O)N5CC[C@@H](O)C5)c[nH]4)c3)cc2F)c1.Cc1cccc(CC(=O)Cc2ccc(Oc3ccnc(-c4cc(C(=O)O)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;5-[4-[3-fluoro-4-[3-(3-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-N-(4-oxopentyl)-1H-pyrrole-3-carboxamide;5-[4-[3-fluoro-4-[3-(3-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxylic acid;1-[2-fluoro-4-[[2-[4-(3-methylpiperidine-1-carbonyl)-1H-pyrrol-2-yl]-4-pyridinyl]oxy]phenyl]-3-(3-methylphenyl)propan-2-one?
The InChIKey is APAWYDSVYVOBMV-JRRUULGYSA-N. The full InChI is InChI=1S/C32H32FN3O3.C31H30FN3O4.C30H28FN3O4.C26H21FN2O4/c1-21-5-3-7-23(13-21)14-26(37)15-24-8-9-27(17-29(24)33)39-28-10-11-34-31(18-28)30-16-25(19-35-30)32(38)36-12-4-6-22(2)20-36;1-20-5-3-7-22(13-20)14-25(37)15-23-8-9-26(17-28(23)32)39-27-10-12-33-30(18-27)29-16-24(19-35-29)31(38)34-11-4-6-21(2)36;1-19-3-2-4-20(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;1-16-3-2-4-17(9-16)10-20(30)11-18-5-6-21(13-23(18)27)33-22-7-8-28-25(14-22)24-12-19(15-29-24)26(31)32/h3,5,7-11,13,16-19,22,35H,4,6,12,14-15,20H2,1-2H3;3,5,7-10,12-13,16-19,35H,4,6,11,14-15H2,1-2H3,(H,34,38);2-7,9,11,14-17,23,33,35H,8,10,12-13,18H2,1H3;2-9,12-15,29H,10-11H2,1H3,(H,31,32)/t;;23-;/m..1./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;5-[4-[3-fluoro-4-[3-(3-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-N-(4-oxopentyl)-1H-pyrrole-3-carboxamide;5-[4-[3-fluoro-4-[3-(3-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxylic acid;1-[2-fluoro-4-[[2-[4-(3-methylpiperidine-1-carbonyl)-1H-pyrrol-2-yl]-4-pyridinyl]oxy]phenyl]-3-(3-methylphenyl)propan-2-one?
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;5-[4-[3-fluoro-4-[3-(3-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-N-(4-oxopentyl)-1H-pyrrole-3-carboxamide;5-[4-[3-fluoro-4-[3-(3-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxylic acid;1-[2-fluoro-4-[[2-[4-(3-methylpiperidine-1-carbonyl)-1H-pyrrol-2-yl]-4-pyridinyl]oxy]phenyl]-3-(3-methylphenyl)propan-2-one has a molecular weight of 2011.25 g/mol, XLogP of 22.56, 36 rotatable bonds, 7 hydrogen bond donors, and 18 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;5-[4-[3-fluoro-4-[3-(3-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-N-(4-oxopentyl)-1H-pyrrole-3-carboxamide;5-[4-[3-fluoro-4-[3-(3-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxylic acid;1-[2-fluoro-4-[[2-[4-(3-methylpiperidine-1-carbonyl)-1H-pyrrol-2-yl]-4-pyridinyl]oxy]phenyl]-3-(3-methylphenyl)propan-2-one is sourced from PubChem (CID 157185294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).