(E)-3-[6-(1-benzofuran-2-yl)-5-[methyl(propan-2-yl)amino]-3-pyridinyl]prop-2-enoic acid;(E)-3-[6-(1-benzofuran-2-yl)-5-(2-methylpyrrolidin-1-yl)-3-pyridinyl]prop-2-enoic acid;3-[cyclohexyl(methyl)amino]-2-(4-fluorophenyl)-7-(trifluoromethyl)pyrido[2,3-b]pyrazine-6-carboxylic acid;2-(4-fluorophenyl)-7-hydroxy-3-(2-methylpyrrolidin-1-yl)pyrido[2,3-b]pyrazine-6-carboxylic acid;2-(4-fluorophenyl)-N-methyl-N-phenyl-6-(2H-tetrazol-5-yl)pyrido[2,3-b]pyrazin-3-amine;(E)-3-[5-[methyl(propan-2-yl)amino]-6-morpholin-4-yl-3-pyridinyl]prop-2-enoic acid

C119H115F6N23O14 — CID 161443146

About (E)-3-[6-(1-benzofuran-2-yl)-5-[methyl(propan-2-yl)amino]-3-pyridinyl]prop-2-enoic acid;(E)-3-[6-(1-benzofuran-2-yl)-5-(2-methylpyrrolidin-1-yl)-3-pyridinyl]prop-2-enoic acid;3-[cyclohexyl(methyl)amino]-2-(4-fluorophenyl)-7-(trifluoromethyl)pyrido[2,3-b]pyrazine-6-carboxylic acid;2-(4-fluorophenyl)-7-hydroxy-3-(2-methylpyrrolidin-1-yl)pyrido[2,3-b]pyrazine-6-carboxylic acid;2-(4-fluorophenyl)-N-methyl-N-phenyl-6-(2H-tetrazol-5-yl)pyrido[2,3-b]pyrazin-3-amine;(E)-3-[5-[methyl(propan-2-yl)amino]-6-morpholin-4-yl-3-pyridinyl]prop-2-enoic acid

(E)-3-[6-(1-benzofuran-2-yl)-5-[methyl(propan-2-yl)amino]-3-pyridinyl]prop-2-enoic acid;(E)-3-[6-(1-benzofuran-2-yl)-5-(2-methylpyrrolidin-1-yl)-3-pyridinyl]prop-2-enoic acid;3-[cyclohexyl(methyl)amino]-2-(4-fluorophenyl)-7-(trifluoromethyl)pyrido[2,3-b]pyrazine-6-carboxylic acid;2-(4-fluorophenyl)-7-hydroxy-3-(2-methylpyrrolidin-1-yl)pyrido[2,3-b]pyrazine-6-carboxylic acid;2-(4-fluorophenyl)-N-methyl-N-phenyl-6-(2H-tetrazol-5-yl)pyrido[2,3-b]pyrazin-3-amine;(E)-3-[5-[methyl(propan-2-yl)amino]-6-morpholin-4-yl-3-pyridinyl]prop-2-enoic acid (PubChem CID 161443146) has the molecular formula C119H115F6N23O14 and a molecular weight of 2205.36 g/mol. Its IUPAC name is (E)-3-[6-(1-benzofuran-2-yl)-5-[methyl(propan-2-yl)amino]-3-pyridinyl]prop-2-enoic acid;(E)-3-[6-(1-benzofuran-2-yl)-5-(2-methylpyrrolidin-1-yl)-3-pyridinyl]prop-2-enoic acid;3-[cyclohexyl(methyl)amino]-2-(4-fluorophenyl)-7-(trifluoromethyl)pyrido[2,3-b]pyrazine-6-carboxylic acid;2-(4-fluorophenyl)-7-hydroxy-3-(2-methylpyrrolidin-1-yl)pyrido[2,3-b]pyrazine-6-carboxylic acid;2-(4-fluorophenyl)-N-methyl-N-phenyl-6-(2H-tetrazol-5-yl)pyrido[2,3-b]pyrazin-3-amine;(E)-3-[5-[methyl(propan-2-yl)amino]-6-morpholin-4-yl-3-pyridinyl]prop-2-enoic acid.

Molecular Properties

• Compound Name: (E)-3-[6-(1-benzofuran-2-yl)-5-[methyl(propan-2-yl)amino]-3-pyridinyl]prop-2-enoic acid;(E)-3-[6-(1-benzofuran-2-yl)-5-(2-methylpyrrolidin-1-yl)-3-pyridinyl]prop-2-enoic acid;3-[cyclohexyl(methyl)amino]-2-(4-fluorophenyl)-7-(trifluoromethyl)pyrido[2,3-b]pyrazine-6-carboxylic acid;2-(4-fluorophenyl)-7-hydroxy-3-(2-methylpyrrolidin-1-yl)pyrido[2,3-b]pyrazine-6-carboxylic acid;2-(4-fluorophenyl)-N-methyl-N-phenyl-6-(2H-tetrazol-5-yl)pyrido[2,3-b]pyrazin-3-amine;(E)-3-[5-[methyl(propan-2-yl)amino]-6-morpholin-4-yl-3-pyridinyl]prop-2-enoic acid
• PubChem CID: 161443146
• Molecular Formula: C119H115F6N23O14
• Molecular Weight: 2205.36 g/mol
• Exact Mass: 2203.89
• IUPAC Name: (E)-3-[6-(1-benzofuran-2-yl)-5-[methyl(propan-2-yl)amino]-3-pyridinyl]prop-2-enoic acid;(E)-3-[6-(1-benzofuran-2-yl)-5-(2-methylpyrrolidin-1-yl)-3-pyridinyl]prop-2-enoic acid;3-[cyclohexyl(methyl)amino]-2-(4-fluorophenyl)-7-(trifluoromethyl)pyrido[2,3-b]pyrazine-6-carboxylic acid;2-(4-fluorophenyl)-7-hydroxy-3-(2-methylpyrrolidin-1-yl)pyrido[2,3-b]pyrazine-6-carboxylic acid;2-(4-fluorophenyl)-N-methyl-N-phenyl-6-(2H-tetrazol-5-yl)pyrido[2,3-b]pyrazin-3-amine;(E)-3-[5-[methyl(propan-2-yl)amino]-6-morpholin-4-yl-3-pyridinyl]prop-2-enoic acid
• SMILES: CC(C)N(C)c1cc(/C=C/C(=O)O)cnc1-c1cc2ccccc2o1.CC(C)N(C)c1cc(/C=C/C(=O)O)cnc1N1CCOCC1.CC1CCCN1c1cc(/C=C/C(=O)O)cnc1-c1cc2ccccc2o1.CC1CCCN1c1nc2nc(C(=O)O)c(O)cc2nc1-c1ccc(F)cc1.CN(c1ccccc1)c1nc2nc(-c3nn[nH]n3)ccc2nc1-c1ccc(F)cc1.CN(c1nc2nc(C(=O)O)c(C(F)(F)F)cc2nc1-c1ccc(F)cc1)C1CCCCC1
• InChI: InChI=1S/C22H20F4N4O2.C21H15FN8.C21H20N2O3.C20H20N2O3.C19H17FN4O3.C16H23N3O3/c1-30(14-5-3-2-4-6-14)20-17(12-7-9-13(23)10-8-12)27-16-11-15(22(24,25)26)18(21(31)32)28-19(16)29-20;1-30(15-5-3-2-4-6-15)21-18(13-7-9-14(22)10-8-13)23-16-11-12-17(24-19(16)25-21)20-26-28-29-27-20;1-14-5-4-10-23(14)17-11-15(8-9-20(24)25)13-22-21(17)19-12-16-6-2-3-7-18(16)26-19;1-13(2)22(3)16-10-14(8-9-19(23)24)12-21-20(16)18-11-15-6-4-5-7-17(15)25-18;1-10-3-2-8-24(10)18-15(11-4-6-12(20)7-5-11)21-13-9-14(25)16(19(26)27)22-17(13)23-18;1-12(2)18(3)14-10-13(4-5-15(20)21)11-17-16(14)19-6-8-22-9-7-19/h7-11,14H,2-6H2,1H3,(H,31,32);2-12H,1H3,(H,26,27,28,29);2-3,6-9,11-14H,4-5,10H2,1H3,(H,24,25);4-13H,1-3H3,(H,23,24);4-7,9-10,25H,2-3,8H2,1H3,(H,26,27);4-5,10-12H,6-9H2,1-3H3,(H,20,21)/b;;2*9-8+;;5-4+
• InChIKey: VZNXBUGSDJPICC-FEXBPHHPSA-N
• XLogP: 23.20
• TPSA: 474.06 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 31
• Rotatable Bonds: 25
• Heavy Atoms: 162
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2205.36
LogP ≤ 5	23.20
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-3-[6-(1-benzofuran-2-yl)-5-[methyl(propan-2-yl)amino]-3-pyridinyl]prop-2-enoic acid;(E)-3-[6-(1-benzofuran-2-yl)-5-(2-methylpyrrolidin-1-yl)-3-pyridinyl]prop-2-enoic acid;3-[cyclohexyl(methyl)amino]-2-(4-fluorophenyl)-7-(trifluoromethyl)pyrido[2,3-b]pyrazine-6-carboxylic acid;2-(4-fluorophenyl)-7-hydroxy-3-(2-methylpyrrolidin-1-yl)pyrido[2,3-b]pyrazine-6-carboxylic acid;2-(4-fluorophenyl)-N-methyl-N-phenyl-6-(2H-tetrazol-5-yl)pyrido[2,3-b]pyrazin-3-amine;(E)-3-[5-[methyl(propan-2-yl)amino]-6-morpholin-4-yl-3-pyridinyl]prop-2-enoic acid?

The IUPAC name of (E)-3-[6-(1-benzofuran-2-yl)-5-[methyl(propan-2-yl)amino]-3-pyridinyl]prop-2-enoic acid;(E)-3-[6-(1-benzofuran-2-yl)-5-(2-methylpyrrolidin-1-yl)-3-pyridinyl]prop-2-enoic acid;3-[cyclohexyl(methyl)amino]-2-(4-fluorophenyl)-7-(trifluoromethyl)pyrido[2,3-b]pyrazine-6-carboxylic acid;2-(4-fluorophenyl)-7-hydroxy-3-(2-methylpyrrolidin-1-yl)pyrido[2,3-b]pyrazine-6-carboxylic acid;2-(4-fluorophenyl)-N-methyl-N-phenyl-6-(2H-tetrazol-5-yl)pyrido[2,3-b]pyrazin-3-amine;(E)-3-[5-[methyl(propan-2-yl)amino]-6-morpholin-4-yl-3-pyridinyl]prop-2-enoic acid (CID 161443146) is (E)-3-[6-(1-benzofuran-2-yl)-5-[methyl(propan-2-yl)amino]-3-pyridinyl]prop-2-enoic acid;(E)-3-[6-(1-benzofuran-2-yl)-5-(2-methylpyrrolidin-1-yl)-3-pyridinyl]prop-2-enoic acid;3-[cyclohexyl(methyl)amino]-2-(4-fluorophenyl)-7-(trifluoromethyl)pyrido[2,3-b]pyrazine-6-carboxylic acid;2-(4-fluorophenyl)-7-hydroxy-3-(2-methylpyrrolidin-1-yl)pyrido[2,3-b]pyrazine-6-carboxylic acid;2-(4-fluorophenyl)-N-methyl-N-phenyl-6-(2H-tetrazol-5-yl)pyrido[2,3-b]pyrazin-3-amine;(E)-3-[5-[methyl(propan-2-yl)amino]-6-morpholin-4-yl-3-pyridinyl]prop-2-enoic acid.

What is the SMILES notation for (E)-3-[6-(1-benzofuran-2-yl)-5-[methyl(propan-2-yl)amino]-3-pyridinyl]prop-2-enoic acid;(E)-3-[6-(1-benzofuran-2-yl)-5-(2-methylpyrrolidin-1-yl)-3-pyridinyl]prop-2-enoic acid;3-[cyclohexyl(methyl)amino]-2-(4-fluorophenyl)-7-(trifluoromethyl)pyrido[2,3-b]pyrazine-6-carboxylic acid;2-(4-fluorophenyl)-7-hydroxy-3-(2-methylpyrrolidin-1-yl)pyrido[2,3-b]pyrazine-6-carboxylic acid;2-(4-fluorophenyl)-N-methyl-N-phenyl-6-(2H-tetrazol-5-yl)pyrido[2,3-b]pyrazin-3-amine;(E)-3-[5-[methyl(propan-2-yl)amino]-6-morpholin-4-yl-3-pyridinyl]prop-2-enoic acid?

The canonical SMILES for (E)-3-[6-(1-benzofuran-2-yl)-5-[methyl(propan-2-yl)amino]-3-pyridinyl]prop-2-enoic acid;(E)-3-[6-(1-benzofuran-2-yl)-5-(2-methylpyrrolidin-1-yl)-3-pyridinyl]prop-2-enoic acid;3-[cyclohexyl(methyl)amino]-2-(4-fluorophenyl)-7-(trifluoromethyl)pyrido[2,3-b]pyrazine-6-carboxylic acid;2-(4-fluorophenyl)-7-hydroxy-3-(2-methylpyrrolidin-1-yl)pyrido[2,3-b]pyrazine-6-carboxylic acid;2-(4-fluorophenyl)-N-methyl-N-phenyl-6-(2H-tetrazol-5-yl)pyrido[2,3-b]pyrazin-3-amine;(E)-3-[5-[methyl(propan-2-yl)amino]-6-morpholin-4-yl-3-pyridinyl]prop-2-enoic acid is CC(C)N(C)c1cc(/C=C/C(=O)O)cnc1-c1cc2ccccc2o1.CC(C)N(C)c1cc(/C=C/C(=O)O)cnc1N1CCOCC1.CC1CCCN1c1cc(/C=C/C(=O)O)cnc1-c1cc2ccccc2o1.CC1CCCN1c1nc2nc(C(=O)O)c(O)cc2nc1-c1ccc(F)cc1.CN(c1ccccc1)c1nc2nc(-c3nn[nH]n3)ccc2nc1-c1ccc(F)cc1.CN(c1nc2nc(C(=O)O)c(C(F)(F)F)cc2nc1-c1ccc(F)cc1)C1CCCCC1.

What is the InChIKey of (E)-3-[6-(1-benzofuran-2-yl)-5-[methyl(propan-2-yl)amino]-3-pyridinyl]prop-2-enoic acid;(E)-3-[6-(1-benzofuran-2-yl)-5-(2-methylpyrrolidin-1-yl)-3-pyridinyl]prop-2-enoic acid;3-[cyclohexyl(methyl)amino]-2-(4-fluorophenyl)-7-(trifluoromethyl)pyrido[2,3-b]pyrazine-6-carboxylic acid;2-(4-fluorophenyl)-7-hydroxy-3-(2-methylpyrrolidin-1-yl)pyrido[2,3-b]pyrazine-6-carboxylic acid;2-(4-fluorophenyl)-N-methyl-N-phenyl-6-(2H-tetrazol-5-yl)pyrido[2,3-b]pyrazin-3-amine;(E)-3-[5-[methyl(propan-2-yl)amino]-6-morpholin-4-yl-3-pyridinyl]prop-2-enoic acid?

The InChIKey is VZNXBUGSDJPICC-FEXBPHHPSA-N. The full InChI is InChI=1S/C22H20F4N4O2.C21H15FN8.C21H20N2O3.C20H20N2O3.C19H17FN4O3.C16H23N3O3/c1-30(14-5-3-2-4-6-14)20-17(12-7-9-13(23)10-8-12)27-16-11-15(22(24,25)26)18(21(31)32)28-19(16)29-20;1-30(15-5-3-2-4-6-15)21-18(13-7-9-14(22)10-8-13)23-16-11-12-17(24-19(16)25-21)20-26-28-29-27-20;1-14-5-4-10-23(14)17-11-15(8-9-20(24)25)13-22-21(17)19-12-16-6-2-3-7-18(16)26-19;1-13(2)22(3)16-10-14(8-9-19(23)24)12-21-20(16)18-11-15-6-4-5-7-17(15)25-18;1-10-3-2-8-24(10)18-15(11-4-6-12(20)7-5-11)21-13-9-14(25)16(19(26)27)22-17(13)23-18;1-12(2)18(3)14-10-13(4-5-15(20)21)11-17-16(14)19-6-8-22-9-7-19/h7-11,14H,2-6H2,1H3,(H,31,32);2-12H,1H3,(H,26,27,28,29);2-3,6-9,11-14H,4-5,10H2,1H3,(H,24,25);4-13H,1-3H3,(H,23,24);4-7,9-10,25H,2-3,8H2,1H3,(H,26,27);4-5,10-12H,6-9H2,1-3H3,(H,20,21)/b;;2*9-8+;;5-4+.

What are the key properties of (E)-3-[6-(1-benzofuran-2-yl)-5-[methyl(propan-2-yl)amino]-3-pyridinyl]prop-2-enoic acid;(E)-3-[6-(1-benzofuran-2-yl)-5-(2-methylpyrrolidin-1-yl)-3-pyridinyl]prop-2-enoic acid;3-[cyclohexyl(methyl)amino]-2-(4-fluorophenyl)-7-(trifluoromethyl)pyrido[2,3-b]pyrazine-6-carboxylic acid;2-(4-fluorophenyl)-7-hydroxy-3-(2-methylpyrrolidin-1-yl)pyrido[2,3-b]pyrazine-6-carboxylic acid;2-(4-fluorophenyl)-N-methyl-N-phenyl-6-(2H-tetrazol-5-yl)pyrido[2,3-b]pyrazin-3-amine;(E)-3-[5-[methyl(propan-2-yl)amino]-6-morpholin-4-yl-3-pyridinyl]prop-2-enoic acid?

(E)-3-[6-(1-benzofuran-2-yl)-5-[methyl(propan-2-yl)amino]-3-pyridinyl]prop-2-enoic acid;(E)-3-[6-(1-benzofuran-2-yl)-5-(2-methylpyrrolidin-1-yl)-3-pyridinyl]prop-2-enoic acid;3-[cyclohexyl(methyl)amino]-2-(4-fluorophenyl)-7-(trifluoromethyl)pyrido[2,3-b]pyrazine-6-carboxylic acid;2-(4-fluorophenyl)-7-hydroxy-3-(2-methylpyrrolidin-1-yl)pyrido[2,3-b]pyrazine-6-carboxylic acid;2-(4-fluorophenyl)-N-methyl-N-phenyl-6-(2H-tetrazol-5-yl)pyrido[2,3-b]pyrazin-3-amine;(E)-3-[5-[methyl(propan-2-yl)amino]-6-morpholin-4-yl-3-pyridinyl]prop-2-enoic acid has a molecular weight of 2205.36 g/mol, XLogP of 23.20, 25 rotatable bonds, 7 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[6-(1-benzofuran-2-yl)-5-[methyl(propan-2-yl)amino]-3-pyridinyl]prop-2-enoic acid;(E)-3-[6-(1-benzofuran-2-yl)-5-(2-methylpyrrolidin-1-yl)-3-pyridinyl]prop-2-enoic acid;3-[cyclohexyl(methyl)amino]-2-(4-fluorophenyl)-7-(trifluoromethyl)pyrido[2,3-b]pyrazine-6-carboxylic acid;2-(4-fluorophenyl)-7-hydroxy-3-(2-methylpyrrolidin-1-yl)pyrido[2,3-b]pyrazine-6-carboxylic acid;2-(4-fluorophenyl)-N-methyl-N-phenyl-6-(2H-tetrazol-5-yl)pyrido[2,3-b]pyrazin-3-amine;(E)-3-[5-[methyl(propan-2-yl)amino]-6-morpholin-4-yl-3-pyridinyl]prop-2-enoic acid is sourced from PubChem (CID 161443146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).