4-(2-chloro-5-fluoro-4-pyridinyl)-3-[(dimethylamino)methyl]-N-[(4-fluorophenyl)methyl]-5-methyl-1H-pyrrole-2-carboxamide;4-(2-chloro-5-hydroxy-4-pyridinyl)-N-[(4-fluorophenyl)methyl]-5-methyl-3-(2,2,2-trifluoroethyl)-1H-pyrrole-2-carboxamide;N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-4-(2-chloro-4-pyridinyl)-3-(hydroxymethyl)-5-methyl-1H-pyrrole-2-carboxamide;4-(6-chloropyrimidin-4-yl)-N-(1,2-dihydroxy-2-phenylethyl)-5-methyl-1H-pyrrole-2-carboxamide

C79H73Cl5F6N14O9 — CID 159904941

About 4-(2-chloro-5-fluoro-4-pyridinyl)-3-[(dimethylamino)methyl]-N-[(4-fluorophenyl)methyl]-5-methyl-1H-pyrrole-2-carboxamide;4-(2-chloro-5-hydroxy-4-pyridinyl)-N-[(4-fluorophenyl)methyl]-5-methyl-3-(2,2,2-trifluoroethyl)-1H-pyrrole-2-carboxamide;N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-4-(2-chloro-4-pyridinyl)-3-(hydroxymethyl)-5-methyl-1H-pyrrole-2-carboxamide;4-(6-chloropyrimidin-4-yl)-N-(1,2-dihydroxy-2-phenylethyl)-5-methyl-1H-pyrrole-2-carboxamide

4-(2-chloro-5-fluoro-4-pyridinyl)-3-[(dimethylamino)methyl]-N-[(4-fluorophenyl)methyl]-5-methyl-1H-pyrrole-2-carboxamide;4-(2-chloro-5-hydroxy-4-pyridinyl)-N-[(4-fluorophenyl)methyl]-5-methyl-3-(2,2,2-trifluoroethyl)-1H-pyrrole-2-carboxamide;N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-4-(2-chloro-4-pyridinyl)-3-(hydroxymethyl)-5-methyl-1H-pyrrole-2-carboxamide;4-(6-chloropyrimidin-4-yl)-N-(1,2-dihydroxy-2-phenylethyl)-5-methyl-1H-pyrrole-2-carboxamide (PubChem CID 159904941) has the molecular formula C79H73Cl5F6N14O9 and a molecular weight of 1653.79 g/mol. Its IUPAC name is 4-(2-chloro-5-fluoro-4-pyridinyl)-3-[(dimethylamino)methyl]-N-[(4-fluorophenyl)methyl]-5-methyl-1H-pyrrole-2-carboxamide;4-(2-chloro-5-hydroxy-4-pyridinyl)-N-[(4-fluorophenyl)methyl]-5-methyl-3-(2,2,2-trifluoroethyl)-1H-pyrrole-2-carboxamide;N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-4-(2-chloro-4-pyridinyl)-3-(hydroxymethyl)-5-methyl-1H-pyrrole-2-carboxamide;4-(6-chloropyrimidin-4-yl)-N-(1,2-dihydroxy-2-phenylethyl)-5-methyl-1H-pyrrole-2-carboxamide.

Molecular Properties

• Compound Name: 4-(2-chloro-5-fluoro-4-pyridinyl)-3-[(dimethylamino)methyl]-N-[(4-fluorophenyl)methyl]-5-methyl-1H-pyrrole-2-carboxamide;4-(2-chloro-5-hydroxy-4-pyridinyl)-N-[(4-fluorophenyl)methyl]-5-methyl-3-(2,2,2-trifluoroethyl)-1H-pyrrole-2-carboxamide;N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-4-(2-chloro-4-pyridinyl)-3-(hydroxymethyl)-5-methyl-1H-pyrrole-2-carboxamide;4-(6-chloropyrimidin-4-yl)-N-(1,2-dihydroxy-2-phenylethyl)-5-methyl-1H-pyrrole-2-carboxamide
• PubChem CID: 159904941
• Molecular Formula: C79H73Cl5F6N14O9
• Molecular Weight: 1653.79 g/mol
• Exact Mass: 1650.40
• IUPAC Name: 4-(2-chloro-5-fluoro-4-pyridinyl)-3-[(dimethylamino)methyl]-N-[(4-fluorophenyl)methyl]-5-methyl-1H-pyrrole-2-carboxamide;4-(2-chloro-5-hydroxy-4-pyridinyl)-N-[(4-fluorophenyl)methyl]-5-methyl-3-(2,2,2-trifluoroethyl)-1H-pyrrole-2-carboxamide;N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-4-(2-chloro-4-pyridinyl)-3-(hydroxymethyl)-5-methyl-1H-pyrrole-2-carboxamide;4-(6-chloropyrimidin-4-yl)-N-(1,2-dihydroxy-2-phenylethyl)-5-methyl-1H-pyrrole-2-carboxamide
• SMILES: Cc1[nH]c(C(=O)NC(O)C(O)c2ccccc2)cc1-c1cc(Cl)ncn1.Cc1[nH]c(C(=O)NCc2ccc(F)cc2)c(CC(F)(F)F)c1-c1cc(Cl)ncc1O.Cc1[nH]c(C(=O)NCc2ccc(F)cc2)c(CN(C)C)c1-c1cc(Cl)ncc1F.Cc1[nH]c(C(=O)N[C@H](CO)c2cccc(Cl)c2)c(CO)c1-c1ccnc(Cl)c1
• InChI: InChI=1S/C21H21ClF2N4O.C20H19Cl2N3O3.C20H16ClF4N3O2.C18H17ClN4O3/c1-12-19(15-8-18(22)25-10-17(15)24)16(11-28(2)3)20(27-12)21(29)26-9-13-4-6-14(23)7-5-13;1-11-18(13-5-6-23-17(22)8-13)15(9-26)19(24-11)20(28)25-16(10-27)12-3-2-4-14(21)7-12;1-10-17(13-6-16(21)26-9-15(13)29)14(7-20(23,24)25)18(28-10)19(30)27-8-11-2-4-12(22)5-3-11;1-10-12(13-8-15(19)21-9-20-13)7-14(22-10)17(25)23-18(26)16(24)11-5-3-2-4-6-11/h4-8,10,27H,9,11H2,1-3H3,(H,26,29);2-8,16,24,26-27H,9-10H2,1H3,(H,25,28);2-6,9,28-29H,7-8H2,1H3,(H,27,30);2-9,16,18,22,24,26H,1H3,(H,23,25)/t;16-;;/m.1../s1
• InChIKey: NWLHPCBEWYEKOQ-WMVBMBIMSA-N
• XLogP: 15.09
• TPSA: 348.40 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 15
• Rotatable Bonds: 22
• Heavy Atoms: 113
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1653.79
LogP ≤ 5	15.09
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(2-chloro-5-fluoro-4-pyridinyl)-3-[(dimethylamino)methyl]-N-[(4-fluorophenyl)methyl]-5-methyl-1H-pyrrole-2-carboxamide;4-(2-chloro-5-hydroxy-4-pyridinyl)-N-[(4-fluorophenyl)methyl]-5-methyl-3-(2,2,2-trifluoroethyl)-1H-pyrrole-2-carboxamide;N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-4-(2-chloro-4-pyridinyl)-3-(hydroxymethyl)-5-methyl-1H-pyrrole-2-carboxamide;4-(6-chloropyrimidin-4-yl)-N-(1,2-dihydroxy-2-phenylethyl)-5-methyl-1H-pyrrole-2-carboxamide?

The IUPAC name of 4-(2-chloro-5-fluoro-4-pyridinyl)-3-[(dimethylamino)methyl]-N-[(4-fluorophenyl)methyl]-5-methyl-1H-pyrrole-2-carboxamide;4-(2-chloro-5-hydroxy-4-pyridinyl)-N-[(4-fluorophenyl)methyl]-5-methyl-3-(2,2,2-trifluoroethyl)-1H-pyrrole-2-carboxamide;N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-4-(2-chloro-4-pyridinyl)-3-(hydroxymethyl)-5-methyl-1H-pyrrole-2-carboxamide;4-(6-chloropyrimidin-4-yl)-N-(1,2-dihydroxy-2-phenylethyl)-5-methyl-1H-pyrrole-2-carboxamide (CID 159904941) is 4-(2-chloro-5-fluoro-4-pyridinyl)-3-[(dimethylamino)methyl]-N-[(4-fluorophenyl)methyl]-5-methyl-1H-pyrrole-2-carboxamide;4-(2-chloro-5-hydroxy-4-pyridinyl)-N-[(4-fluorophenyl)methyl]-5-methyl-3-(2,2,2-trifluoroethyl)-1H-pyrrole-2-carboxamide;N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-4-(2-chloro-4-pyridinyl)-3-(hydroxymethyl)-5-methyl-1H-pyrrole-2-carboxamide;4-(6-chloropyrimidin-4-yl)-N-(1,2-dihydroxy-2-phenylethyl)-5-methyl-1H-pyrrole-2-carboxamide.

What is the SMILES notation for 4-(2-chloro-5-fluoro-4-pyridinyl)-3-[(dimethylamino)methyl]-N-[(4-fluorophenyl)methyl]-5-methyl-1H-pyrrole-2-carboxamide;4-(2-chloro-5-hydroxy-4-pyridinyl)-N-[(4-fluorophenyl)methyl]-5-methyl-3-(2,2,2-trifluoroethyl)-1H-pyrrole-2-carboxamide;N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-4-(2-chloro-4-pyridinyl)-3-(hydroxymethyl)-5-methyl-1H-pyrrole-2-carboxamide;4-(6-chloropyrimidin-4-yl)-N-(1,2-dihydroxy-2-phenylethyl)-5-methyl-1H-pyrrole-2-carboxamide?

The canonical SMILES for 4-(2-chloro-5-fluoro-4-pyridinyl)-3-[(dimethylamino)methyl]-N-[(4-fluorophenyl)methyl]-5-methyl-1H-pyrrole-2-carboxamide;4-(2-chloro-5-hydroxy-4-pyridinyl)-N-[(4-fluorophenyl)methyl]-5-methyl-3-(2,2,2-trifluoroethyl)-1H-pyrrole-2-carboxamide;N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-4-(2-chloro-4-pyridinyl)-3-(hydroxymethyl)-5-methyl-1H-pyrrole-2-carboxamide;4-(6-chloropyrimidin-4-yl)-N-(1,2-dihydroxy-2-phenylethyl)-5-methyl-1H-pyrrole-2-carboxamide is Cc1[nH]c(C(=O)NC(O)C(O)c2ccccc2)cc1-c1cc(Cl)ncn1.Cc1[nH]c(C(=O)NCc2ccc(F)cc2)c(CC(F)(F)F)c1-c1cc(Cl)ncc1O.Cc1[nH]c(C(=O)NCc2ccc(F)cc2)c(CN(C)C)c1-c1cc(Cl)ncc1F.Cc1[nH]c(C(=O)N[C@H](CO)c2cccc(Cl)c2)c(CO)c1-c1ccnc(Cl)c1.

What is the InChIKey of 4-(2-chloro-5-fluoro-4-pyridinyl)-3-[(dimethylamino)methyl]-N-[(4-fluorophenyl)methyl]-5-methyl-1H-pyrrole-2-carboxamide;4-(2-chloro-5-hydroxy-4-pyridinyl)-N-[(4-fluorophenyl)methyl]-5-methyl-3-(2,2,2-trifluoroethyl)-1H-pyrrole-2-carboxamide;N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-4-(2-chloro-4-pyridinyl)-3-(hydroxymethyl)-5-methyl-1H-pyrrole-2-carboxamide;4-(6-chloropyrimidin-4-yl)-N-(1,2-dihydroxy-2-phenylethyl)-5-methyl-1H-pyrrole-2-carboxamide?

The InChIKey is NWLHPCBEWYEKOQ-WMVBMBIMSA-N. The full InChI is InChI=1S/C21H21ClF2N4O.C20H19Cl2N3O3.C20H16ClF4N3O2.C18H17ClN4O3/c1-12-19(15-8-18(22)25-10-17(15)24)16(11-28(2)3)20(27-12)21(29)26-9-13-4-6-14(23)7-5-13;1-11-18(13-5-6-23-17(22)8-13)15(9-26)19(24-11)20(28)25-16(10-27)12-3-2-4-14(21)7-12;1-10-17(13-6-16(21)26-9-15(13)29)14(7-20(23,24)25)18(28-10)19(30)27-8-11-2-4-12(22)5-3-11;1-10-12(13-8-15(19)21-9-20-13)7-14(22-10)17(25)23-18(26)16(24)11-5-3-2-4-6-11/h4-8,10,27H,9,11H2,1-3H3,(H,26,29);2-8,16,24,26-27H,9-10H2,1H3,(H,25,28);2-6,9,28-29H,7-8H2,1H3,(H,27,30);2-9,16,18,22,24,26H,1H3,(H,23,25)/t;16-;;/m.1../s1.

What are the key properties of 4-(2-chloro-5-fluoro-4-pyridinyl)-3-[(dimethylamino)methyl]-N-[(4-fluorophenyl)methyl]-5-methyl-1H-pyrrole-2-carboxamide;4-(2-chloro-5-hydroxy-4-pyridinyl)-N-[(4-fluorophenyl)methyl]-5-methyl-3-(2,2,2-trifluoroethyl)-1H-pyrrole-2-carboxamide;N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-4-(2-chloro-4-pyridinyl)-3-(hydroxymethyl)-5-methyl-1H-pyrrole-2-carboxamide;4-(6-chloropyrimidin-4-yl)-N-(1,2-dihydroxy-2-phenylethyl)-5-methyl-1H-pyrrole-2-carboxamide?

4-(2-chloro-5-fluoro-4-pyridinyl)-3-[(dimethylamino)methyl]-N-[(4-fluorophenyl)methyl]-5-methyl-1H-pyrrole-2-carboxamide;4-(2-chloro-5-hydroxy-4-pyridinyl)-N-[(4-fluorophenyl)methyl]-5-methyl-3-(2,2,2-trifluoroethyl)-1H-pyrrole-2-carboxamide;N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-4-(2-chloro-4-pyridinyl)-3-(hydroxymethyl)-5-methyl-1H-pyrrole-2-carboxamide;4-(6-chloropyrimidin-4-yl)-N-(1,2-dihydroxy-2-phenylethyl)-5-methyl-1H-pyrrole-2-carboxamide has a molecular weight of 1653.79 g/mol, XLogP of 15.09, 22 rotatable bonds, 13 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2-chloro-5-fluoro-4-pyridinyl)-3-[(dimethylamino)methyl]-N-[(4-fluorophenyl)methyl]-5-methyl-1H-pyrrole-2-carboxamide;4-(2-chloro-5-hydroxy-4-pyridinyl)-N-[(4-fluorophenyl)methyl]-5-methyl-3-(2,2,2-trifluoroethyl)-1H-pyrrole-2-carboxamide;N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-4-(2-chloro-4-pyridinyl)-3-(hydroxymethyl)-5-methyl-1H-pyrrole-2-carboxamide;4-(6-chloropyrimidin-4-yl)-N-(1,2-dihydroxy-2-phenylethyl)-5-methyl-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 159904941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).