1-(4-acetyl-1-methyl-2-phenyl-5-pyridin-3-ylpyrrol-3-yl)ethanone;carbon dioxide;ethyl 4-acetyl-2-phenyl-1-(2-phenylethyl)-5-pyridin-3-ylpyrrole-3-carboxylate;4-[[[2-(4-fluorophenyl)-4-pyridin-3-ylcyclopenta-1,3-diene-1-carbonyl]amino]methyl]-N-hydroxybenzamide;methyl 4-acetyl-1-benzyl-2-phenyl-5-pyridin-3-ylpyrrole-3-carboxylate;methyl 4-acetyl-1-methyl-2-phenyl-5-pyridin-3-ylpyrrole-3-carboxylate;1-methyl-2-phenyl-5-pyridin-3-ylpyrrole-3-carboxylic acid;1-[3-(4-methylphenyl)-5-pyridin-4-yl-1H-pyrrol-2-yl]isoquinoline

C162H137FN16O18 — CID 158815234

IUPAC1-(4-acetyl-1-methyl-2-phenyl-5-pyridin-3-ylpyrrol-3-yl)ethanone;carbon dioxide;ethyl 4-acetyl-2-phenyl-1-(2-phenylethyl)-5-pyridin-3-ylpyrrole-3-carboxylate;4-[[[2-(4-fluorophenyl)-4-pyridin-3-ylcyclopenta-1,3-diene-1-carbonyl]amino]methyl]-N-hydroxybenzamide;methyl 4-acetyl-1-benzyl-2-phenyl-5-pyridin-3-ylpyrrole-3-carboxylate;methyl 4-acetyl-1-methyl-2-phenyl-5-pyridin-3-ylpyrrole-3-carboxylate;1-methyl-2-phenyl-5-pyridin-3-ylpyrrole-3-carboxylic acid;1-[3-(4-methylphenyl)-5-pyridin-4-yl-1H-pyrrol-2-yl]isoquinoline
SMILESCC(=O)c1c(C(C)=O)c(-c2cccnc2)n(C)c1-c1ccccc1.CCOC(=O)c1c(C(C)=O)c(-c2cccnc2)n(CCc2ccccc2)c1-c1ccccc1.COC(=O)c1c(C(C)=O)c(-c2cccnc2)n(C)c1-c1ccccc1.COC(=O)c1c(C(C)=O)c(-c2cccnc2)n(Cc2ccccc2)c1-c1ccccc1.Cc1ccc(-c2cc(-c3ccncc3)[nH]c2-c2nccc3ccccc23)cc1.Cn1c(-c2cccnc2)cc(C(=O)O)c1-c1ccccc1.O=C(NCc1ccc(C(=O)NO)cc1)C1=C(c2ccc(F)cc2)C=C(c2cccnc2)C1.O=C=O
InChIInChI=1S/C28H26N2O3.C26H22N2O3.C25H20FN3O3.C25H19N3.C20H18N2O3.C20H18N2O2.C17H14N2O2.CO2/c1-3-33-28(32)25-24(20(2)31)27(23-15-10-17-29-19-23)30(18-16-21-11-6-4-7-12-21)26(25)22-13-8-5-9-14-22;1-18(29)22-23(26(30)31-2)24(20-12-7-4-8-13-20)28(17-19-10-5-3-6-11-19)25(22)21-14-9-15-27-16-21;26-21-9-7-17(8-10-21)22-12-20(19-2-1-11-27-15-19)13-23(22)25(31)28-14-16-3-5-18(6-4-16)24(30)29-32;1-17-6-8-19(9-7-17)22-16-23(20-10-13-26-14-11-20)28-25(22)24-21-5-3-2-4-18(21)12-15-27-24;1-13(23)16-17(20(24)25-3)18(14-8-5-4-6-9-14)22(2)19(16)15-10-7-11-21-12-15;1-13(23)17-18(14(2)24)20(16-10-7-11-21-12-16)22(3)19(17)15-8-5-4-6-9-15;1-19-15(13-8-5-9-18-11-13)10-14(17(20)21)16(19)12-6-3-2-4-7-12;2-1-3/h4-15,17,19H,3,16,18H2,1-2H3;3-16H,17H2,1-2H3;1-12,15,32H,13-14H2,(H,28,31)(H,29,30);2-16,28H,1H3;4-12H,1-3H3;4-12H,1-3H3;2-11H,1H3,(H,20,21);
InChIKeyIVELOQHQAVHGLK-UHFFFAOYSA-N
MW2614.97 g/mol
LogP32.03
Rot. Bonds34

About 1-(4-acetyl-1-methyl-2-phenyl-5-pyridin-3-ylpyrrol-3-yl)ethanone;carbon dioxide;ethyl 4-acetyl-2-phenyl-1-(2-phenylethyl)-5-pyridin-3-ylpyrrole-3-carboxylate;4-[[[2-(4-fluorophenyl)-4-pyridin-3-ylcyclopenta-1,3-diene-1-carbonyl]amino]methyl]-N-hydroxybenzamide;methyl 4-acetyl-1-benzyl-2-phenyl-5-pyridin-3-ylpyrrole-3-carboxylate;methyl 4-acetyl-1-methyl-2-phenyl-5-pyridin-3-ylpyrrole-3-carboxylate;1-methyl-2-phenyl-5-pyridin-3-ylpyrrole-3-carboxylic acid;1-[3-(4-methylphenyl)-5-pyridin-4-yl-1H-pyrrol-2-yl]isoquinoline

1-(4-acetyl-1-methyl-2-phenyl-5-pyridin-3-ylpyrrol-3-yl)ethanone;carbon dioxide;ethyl 4-acetyl-2-phenyl-1-(2-phenylethyl)-5-pyridin-3-ylpyrrole-3-carboxylate;4-[[[2-(4-fluorophenyl)-4-pyridin-3-ylcyclopenta-1,3-diene-1-carbonyl]amino]methyl]-N-hydroxybenzamide;methyl 4-acetyl-1-benzyl-2-phenyl-5-pyridin-3-ylpyrrole-3-carboxylate;methyl 4-acetyl-1-methyl-2-phenyl-5-pyridin-3-ylpyrrole-3-carboxylate;1-methyl-2-phenyl-5-pyridin-3-ylpyrrole-3-carboxylic acid;1-[3-(4-methylphenyl)-5-pyridin-4-yl-1H-pyrrol-2-yl]isoquinoline (PubChem CID 158815234) has the molecular formula C162H137FN16O18 and a molecular weight of 2614.97 g/mol. Its IUPAC name is 1-(4-acetyl-1-methyl-2-phenyl-5-pyridin-3-ylpyrrol-3-yl)ethanone;carbon dioxide;ethyl 4-acetyl-2-phenyl-1-(2-phenylethyl)-5-pyridin-3-ylpyrrole-3-carboxylate;4-[[[2-(4-fluorophenyl)-4-pyridin-3-ylcyclopenta-1,3-diene-1-carbonyl]amino]methyl]-N-hydroxybenzamide;methyl 4-acetyl-1-benzyl-2-phenyl-5-pyridin-3-ylpyrrole-3-carboxylate;methyl 4-acetyl-1-methyl-2-phenyl-5-pyridin-3-ylpyrrole-3-carboxylate;1-methyl-2-phenyl-5-pyridin-3-ylpyrrole-3-carboxylic acid;1-[3-(4-methylphenyl)-5-pyridin-4-yl-1H-pyrrol-2-yl]isoquinoline.

Molecular Properties

Compound Name1-(4-acetyl-1-methyl-2-phenyl-5-pyridin-3-ylpyrrol-3-yl)ethanone;carbon dioxide;ethyl 4-acetyl-2-phenyl-1-(2-phenylethyl)-5-pyridin-3-ylpyrrole-3-carboxylate;4-[[[2-(4-fluorophenyl)-4-pyridin-3-ylcyclopenta-1,3-diene-1-carbonyl]amino]methyl]-N-hydroxybenzamide;methyl 4-acetyl-1-benzyl-2-phenyl-5-pyridin-3-ylpyrrole-3-carboxylate;methyl 4-acetyl-1-methyl-2-phenyl-5-pyridin-3-ylpyrrole-3-carboxylate;1-methyl-2-phenyl-5-pyridin-3-ylpyrrole-3-carboxylic acid;1-[3-(4-methylphenyl)-5-pyridin-4-yl-1H-pyrrol-2-yl]isoquinoline
PubChem CID158815234
Molecular FormulaC162H137FN16O18
Molecular Weight2614.97 g/mol
Exact Mass2613.03
IUPAC Name1-(4-acetyl-1-methyl-2-phenyl-5-pyridin-3-ylpyrrol-3-yl)ethanone;carbon dioxide;ethyl 4-acetyl-2-phenyl-1-(2-phenylethyl)-5-pyridin-3-ylpyrrole-3-carboxylate;4-[[[2-(4-fluorophenyl)-4-pyridin-3-ylcyclopenta-1,3-diene-1-carbonyl]amino]methyl]-N-hydroxybenzamide;methyl 4-acetyl-1-benzyl-2-phenyl-5-pyridin-3-ylpyrrole-3-carboxylate;methyl 4-acetyl-1-methyl-2-phenyl-5-pyridin-3-ylpyrrole-3-carboxylate;1-methyl-2-phenyl-5-pyridin-3-ylpyrrole-3-carboxylic acid;1-[3-(4-methylphenyl)-5-pyridin-4-yl-1H-pyrrol-2-yl]isoquinoline
SMILESCC(=O)c1c(C(C)=O)c(-c2cccnc2)n(C)c1-c1ccccc1.CCOC(=O)c1c(C(C)=O)c(-c2cccnc2)n(CCc2ccccc2)c1-c1ccccc1.COC(=O)c1c(C(C)=O)c(-c2cccnc2)n(C)c1-c1ccccc1.COC(=O)c1c(C(C)=O)c(-c2cccnc2)n(Cc2ccccc2)c1-c1ccccc1.Cc1ccc(-c2cc(-c3ccncc3)[nH]c2-c2nccc3ccccc23)cc1.Cn1c(-c2cccnc2)cc(C(=O)O)c1-c1ccccc1.O=C(NCc1ccc(C(=O)NO)cc1)C1=C(c2ccc(F)cc2)C=C(c2cccnc2)C1.O=C=O
InChIInChI=1S/C28H26N2O3.C26H22N2O3.C25H20FN3O3.C25H19N3.C20H18N2O3.C20H18N2O2.C17H14N2O2.CO2/c1-3-33-28(32)25-24(20(2)31)27(23-15-10-17-29-19-23)30(18-16-21-11-6-4-7-12-21)26(25)22-13-8-5-9-14-22;1-18(29)22-23(26(30)31-2)24(20-12-7-4-8-13-20)28(17-19-10-5-3-6-11-19)25(22)21-14-9-15-27-16-21;26-21-9-7-17(8-10-21)22-12-20(19-2-1-11-27-15-19)13-23(22)25(31)28-14-16-3-5-18(6-4-16)24(30)29-32;1-17-6-8-19(9-7-17)22-16-23(20-10-13-26-14-11-20)28-25(22)24-21-5-3-2-4-18(21)12-15-27-24;1-13(23)16-17(20(24)25-3)18(14-8-5-4-6-9-14)22(2)19(16)15-10-7-11-21-12-15;1-13(23)17-18(14(2)24)20(16-10-7-11-21-12-16)22(3)19(17)15-8-5-4-6-9-15;1-19-15(13-8-5-9-18-11-13)10-14(17(20)21)16(19)12-6-3-2-4-7-12;2-1-3/h4-15,17,19H,3,16,18H2,1-2H3;3-16H,17H2,1-2H3;1-12,15,32H,13-14H2,(H,28,31)(H,29,30);2-16,28H,1H3;4-12H,1-3H3;4-12H,1-3H3;2-11H,1H3,(H,20,21);
InChIKeyIVELOQHQAVHGLK-UHFFFAOYSA-N
XLogP32.03
TPSA457.68 Ų
H-Bond Donors5
H-Bond Acceptors30
Rotatable Bonds34
Heavy Atoms197
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002614.97
LogP ≤ 532.03
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1030

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-(4-acetyl-1-methyl-2-phenyl-5-pyridin-3-ylpyrrol-3-yl)ethanone;carbon dioxide;ethyl 4-acetyl-2-phenyl-1-(2-phenylethyl)-5-pyridin-3-ylpyrrole-3-carboxylate;4-[[[2-(4-fluorophenyl)-4-pyridin-3-ylcyclopenta-1,3-diene-1-carbonyl]amino]methyl]-N-hydroxybenzamide;methyl 4-acetyl-1-benzyl-2-phenyl-5-pyridin-3-ylpyrrole-3-carboxylate;methyl 4-acetyl-1-methyl-2-phenyl-5-pyridin-3-ylpyrrole-3-carboxylate;1-methyl-2-phenyl-5-pyridin-3-ylpyrrole-3-carboxylic acid;1-[3-(4-methylphenyl)-5-pyridin-4-yl-1H-pyrrol-2-yl]isoquinoline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(4-acetyl-1-methyl-2-phenyl-5-pyridin-3-ylpyrrol-3-yl)ethanone;carbon dioxide;ethyl 4-acetyl-2-phenyl-1-(2-phenylethyl)-5-pyridin-3-ylpyrrole-3-carboxylate;4-[[[2-(4-fluorophenyl)-4-pyridin-3-ylcyclopenta-1,3-diene-1-carbonyl]amino]methyl]-N-hydroxybenzamide;methyl 4-acetyl-1-benzyl-2-phenyl-5-pyridin-3-ylpyrrole-3-carboxylate;methyl 4-acetyl-1-methyl-2-phenyl-5-pyridin-3-ylpyrrole-3-carboxylate;1-methyl-2-phenyl-5-pyridin-3-ylpyrrole-3-carboxylic acid;1-[3-(4-methylphenyl)-5-pyridin-4-yl-1H-pyrrol-2-yl]isoquinoline?
The IUPAC name of 1-(4-acetyl-1-methyl-2-phenyl-5-pyridin-3-ylpyrrol-3-yl)ethanone;carbon dioxide;ethyl 4-acetyl-2-phenyl-1-(2-phenylethyl)-5-pyridin-3-ylpyrrole-3-carboxylate;4-[[[2-(4-fluorophenyl)-4-pyridin-3-ylcyclopenta-1,3-diene-1-carbonyl]amino]methyl]-N-hydroxybenzamide;methyl 4-acetyl-1-benzyl-2-phenyl-5-pyridin-3-ylpyrrole-3-carboxylate;methyl 4-acetyl-1-methyl-2-phenyl-5-pyridin-3-ylpyrrole-3-carboxylate;1-methyl-2-phenyl-5-pyridin-3-ylpyrrole-3-carboxylic acid;1-[3-(4-methylphenyl)-5-pyridin-4-yl-1H-pyrrol-2-yl]isoquinoline (CID 158815234) is 1-(4-acetyl-1-methyl-2-phenyl-5-pyridin-3-ylpyrrol-3-yl)ethanone;carbon dioxide;ethyl 4-acetyl-2-phenyl-1-(2-phenylethyl)-5-pyridin-3-ylpyrrole-3-carboxylate;4-[[[2-(4-fluorophenyl)-4-pyridin-3-ylcyclopenta-1,3-diene-1-carbonyl]amino]methyl]-N-hydroxybenzamide;methyl 4-acetyl-1-benzyl-2-phenyl-5-pyridin-3-ylpyrrole-3-carboxylate;methyl 4-acetyl-1-methyl-2-phenyl-5-pyridin-3-ylpyrrole-3-carboxylate;1-methyl-2-phenyl-5-pyridin-3-ylpyrrole-3-carboxylic acid;1-[3-(4-methylphenyl)-5-pyridin-4-yl-1H-pyrrol-2-yl]isoquinoline.
What is the SMILES notation for 1-(4-acetyl-1-methyl-2-phenyl-5-pyridin-3-ylpyrrol-3-yl)ethanone;carbon dioxide;ethyl 4-acetyl-2-phenyl-1-(2-phenylethyl)-5-pyridin-3-ylpyrrole-3-carboxylate;4-[[[2-(4-fluorophenyl)-4-pyridin-3-ylcyclopenta-1,3-diene-1-carbonyl]amino]methyl]-N-hydroxybenzamide;methyl 4-acetyl-1-benzyl-2-phenyl-5-pyridin-3-ylpyrrole-3-carboxylate;methyl 4-acetyl-1-methyl-2-phenyl-5-pyridin-3-ylpyrrole-3-carboxylate;1-methyl-2-phenyl-5-pyridin-3-ylpyrrole-3-carboxylic acid;1-[3-(4-methylphenyl)-5-pyridin-4-yl-1H-pyrrol-2-yl]isoquinoline?
The canonical SMILES for 1-(4-acetyl-1-methyl-2-phenyl-5-pyridin-3-ylpyrrol-3-yl)ethanone;carbon dioxide;ethyl 4-acetyl-2-phenyl-1-(2-phenylethyl)-5-pyridin-3-ylpyrrole-3-carboxylate;4-[[[2-(4-fluorophenyl)-4-pyridin-3-ylcyclopenta-1,3-diene-1-carbonyl]amino]methyl]-N-hydroxybenzamide;methyl 4-acetyl-1-benzyl-2-phenyl-5-pyridin-3-ylpyrrole-3-carboxylate;methyl 4-acetyl-1-methyl-2-phenyl-5-pyridin-3-ylpyrrole-3-carboxylate;1-methyl-2-phenyl-5-pyridin-3-ylpyrrole-3-carboxylic acid;1-[3-(4-methylphenyl)-5-pyridin-4-yl-1H-pyrrol-2-yl]isoquinoline is CC(=O)c1c(C(C)=O)c(-c2cccnc2)n(C)c1-c1ccccc1.CCOC(=O)c1c(C(C)=O)c(-c2cccnc2)n(CCc2ccccc2)c1-c1ccccc1.COC(=O)c1c(C(C)=O)c(-c2cccnc2)n(C)c1-c1ccccc1.COC(=O)c1c(C(C)=O)c(-c2cccnc2)n(Cc2ccccc2)c1-c1ccccc1.Cc1ccc(-c2cc(-c3ccncc3)[nH]c2-c2nccc3ccccc23)cc1.Cn1c(-c2cccnc2)cc(C(=O)O)c1-c1ccccc1.O=C(NCc1ccc(C(=O)NO)cc1)C1=C(c2ccc(F)cc2)C=C(c2cccnc2)C1.O=C=O.
What is the InChIKey of 1-(4-acetyl-1-methyl-2-phenyl-5-pyridin-3-ylpyrrol-3-yl)ethanone;carbon dioxide;ethyl 4-acetyl-2-phenyl-1-(2-phenylethyl)-5-pyridin-3-ylpyrrole-3-carboxylate;4-[[[2-(4-fluorophenyl)-4-pyridin-3-ylcyclopenta-1,3-diene-1-carbonyl]amino]methyl]-N-hydroxybenzamide;methyl 4-acetyl-1-benzyl-2-phenyl-5-pyridin-3-ylpyrrole-3-carboxylate;methyl 4-acetyl-1-methyl-2-phenyl-5-pyridin-3-ylpyrrole-3-carboxylate;1-methyl-2-phenyl-5-pyridin-3-ylpyrrole-3-carboxylic acid;1-[3-(4-methylphenyl)-5-pyridin-4-yl-1H-pyrrol-2-yl]isoquinoline?
The InChIKey is IVELOQHQAVHGLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N2O3.C26H22N2O3.C25H20FN3O3.C25H19N3.C20H18N2O3.C20H18N2O2.C17H14N2O2.CO2/c1-3-33-28(32)25-24(20(2)31)27(23-15-10-17-29-19-23)30(18-16-21-11-6-4-7-12-21)26(25)22-13-8-5-9-14-22;1-18(29)22-23(26(30)31-2)24(20-12-7-4-8-13-20)28(17-19-10-5-3-6-11-19)25(22)21-14-9-15-27-16-21;26-21-9-7-17(8-10-21)22-12-20(19-2-1-11-27-15-19)13-23(22)25(31)28-14-16-3-5-18(6-4-16)24(30)29-32;1-17-6-8-19(9-7-17)22-16-23(20-10-13-26-14-11-20)28-25(22)24-21-5-3-2-4-18(21)12-15-27-24;1-13(23)16-17(20(24)25-3)18(14-8-5-4-6-9-14)22(2)19(16)15-10-7-11-21-12-15;1-13(23)17-18(14(2)24)20(16-10-7-11-21-12-16)22(3)19(17)15-8-5-4-6-9-15;1-19-15(13-8-5-9-18-11-13)10-14(17(20)21)16(19)12-6-3-2-4-7-12;2-1-3/h4-15,17,19H,3,16,18H2,1-2H3;3-16H,17H2,1-2H3;1-12,15,32H,13-14H2,(H,28,31)(H,29,30);2-16,28H,1H3;4-12H,1-3H3;4-12H,1-3H3;2-11H,1H3,(H,20,21);.
What are the key properties of 1-(4-acetyl-1-methyl-2-phenyl-5-pyridin-3-ylpyrrol-3-yl)ethanone;carbon dioxide;ethyl 4-acetyl-2-phenyl-1-(2-phenylethyl)-5-pyridin-3-ylpyrrole-3-carboxylate;4-[[[2-(4-fluorophenyl)-4-pyridin-3-ylcyclopenta-1,3-diene-1-carbonyl]amino]methyl]-N-hydroxybenzamide;methyl 4-acetyl-1-benzyl-2-phenyl-5-pyridin-3-ylpyrrole-3-carboxylate;methyl 4-acetyl-1-methyl-2-phenyl-5-pyridin-3-ylpyrrole-3-carboxylate;1-methyl-2-phenyl-5-pyridin-3-ylpyrrole-3-carboxylic acid;1-[3-(4-methylphenyl)-5-pyridin-4-yl-1H-pyrrol-2-yl]isoquinoline?
1-(4-acetyl-1-methyl-2-phenyl-5-pyridin-3-ylpyrrol-3-yl)ethanone;carbon dioxide;ethyl 4-acetyl-2-phenyl-1-(2-phenylethyl)-5-pyridin-3-ylpyrrole-3-carboxylate;4-[[[2-(4-fluorophenyl)-4-pyridin-3-ylcyclopenta-1,3-diene-1-carbonyl]amino]methyl]-N-hydroxybenzamide;methyl 4-acetyl-1-benzyl-2-phenyl-5-pyridin-3-ylpyrrole-3-carboxylate;methyl 4-acetyl-1-methyl-2-phenyl-5-pyridin-3-ylpyrrole-3-carboxylate;1-methyl-2-phenyl-5-pyridin-3-ylpyrrole-3-carboxylic acid;1-[3-(4-methylphenyl)-5-pyridin-4-yl-1H-pyrrol-2-yl]isoquinoline has a molecular weight of 2614.97 g/mol, XLogP of 32.03, 34 rotatable bonds, 5 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-acetyl-1-methyl-2-phenyl-5-pyridin-3-ylpyrrol-3-yl)ethanone;carbon dioxide;ethyl 4-acetyl-2-phenyl-1-(2-phenylethyl)-5-pyridin-3-ylpyrrole-3-carboxylate;4-[[[2-(4-fluorophenyl)-4-pyridin-3-ylcyclopenta-1,3-diene-1-carbonyl]amino]methyl]-N-hydroxybenzamide;methyl 4-acetyl-1-benzyl-2-phenyl-5-pyridin-3-ylpyrrole-3-carboxylate;methyl 4-acetyl-1-methyl-2-phenyl-5-pyridin-3-ylpyrrole-3-carboxylate;1-methyl-2-phenyl-5-pyridin-3-ylpyrrole-3-carboxylic acid;1-[3-(4-methylphenyl)-5-pyridin-4-yl-1H-pyrrol-2-yl]isoquinoline is sourced from PubChem (CID 158815234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).