tert-butyl 4-[5-[[2-[4-(2-methyl-4-pyridinyl)phenyl]acetyl]amino]-2-pyridinyl]piperazine-1-carboxylate;N-[6-(1-ethyl-3,6-dihydro-2H-pyridin-4-yl)-3-pyridinyl]-2-[4-(2-methyl-4-pyridinyl)phenyl]acetamide;N-[6-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-3-pyridinyl]-2-[4-(2-methyl-4-pyridinyl)phenyl]acetamide;2-(2-methyl-4-pyridinyl)-5-[2-oxo-3-[5-(4-prop-1-en-2-ylpiperazin-1-yl)-2-pyridinyl]propyl]benzonitrile;N-(5-pyridazin-3-yl-2-pyridinyl)-2-(4-pyridin-4-ylphenyl)acetamide;bis(1-[4-pyridazin-4-yl-3-(trifluoromethyl)phenyl]-3-(5-pyridin-2-yl-2-pyridinyl)propan-2-one)

C177H167F6N31O9 — CID 159133024

About tert-butyl 4-[5-[[2-[4-(2-methyl-4-pyridinyl)phenyl]acetyl]amino]-2-pyridinyl]piperazine-1-carboxylate;N-[6-(1-ethyl-3,6-dihydro-2H-pyridin-4-yl)-3-pyridinyl]-2-[4-(2-methyl-4-pyridinyl)phenyl]acetamide;N-[6-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-3-pyridinyl]-2-[4-(2-methyl-4-pyridinyl)phenyl]acetamide;2-(2-methyl-4-pyridinyl)-5-[2-oxo-3-[5-(4-prop-1-en-2-ylpiperazin-1-yl)-2-pyridinyl]propyl]benzonitrile;N-(5-pyridazin-3-yl-2-pyridinyl)-2-(4-pyridin-4-ylphenyl)acetamide;bis(1-[4-pyridazin-4-yl-3-(trifluoromethyl)phenyl]-3-(5-pyridin-2-yl-2-pyridinyl)propan-2-one)

tert-butyl 4-[5-[[2-[4-(2-methyl-4-pyridinyl)phenyl]acetyl]amino]-2-pyridinyl]piperazine-1-carboxylate;N-[6-(1-ethyl-3,6-dihydro-2H-pyridin-4-yl)-3-pyridinyl]-2-[4-(2-methyl-4-pyridinyl)phenyl]acetamide;N-[6-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-3-pyridinyl]-2-[4-(2-methyl-4-pyridinyl)phenyl]acetamide;2-(2-methyl-4-pyridinyl)-5-[2-oxo-3-[5-(4-prop-1-en-2-ylpiperazin-1-yl)-2-pyridinyl]propyl]benzonitrile;N-(5-pyridazin-3-yl-2-pyridinyl)-2-(4-pyridin-4-ylphenyl)acetamide;bis(1-[4-pyridazin-4-yl-3-(trifluoromethyl)phenyl]-3-(5-pyridin-2-yl-2-pyridinyl)propan-2-one) (PubChem CID 159133024) has the molecular formula C177H167F6N31O9 and a molecular weight of 2986.48 g/mol. Its IUPAC name is tert-butyl 4-[5-[[2-[4-(2-methyl-4-pyridinyl)phenyl]acetyl]amino]-2-pyridinyl]piperazine-1-carboxylate;N-[6-(1-ethyl-3,6-dihydro-2H-pyridin-4-yl)-3-pyridinyl]-2-[4-(2-methyl-4-pyridinyl)phenyl]acetamide;N-[6-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-3-pyridinyl]-2-[4-(2-methyl-4-pyridinyl)phenyl]acetamide;2-(2-methyl-4-pyridinyl)-5-[2-oxo-3-[5-(4-prop-1-en-2-ylpiperazin-1-yl)-2-pyridinyl]propyl]benzonitrile;N-(5-pyridazin-3-yl-2-pyridinyl)-2-(4-pyridin-4-ylphenyl)acetamide;bis(1-[4-pyridazin-4-yl-3-(trifluoromethyl)phenyl]-3-(5-pyridin-2-yl-2-pyridinyl)propan-2-one).

Molecular Properties

• Compound Name: tert-butyl 4-[5-[[2-[4-(2-methyl-4-pyridinyl)phenyl]acetyl]amino]-2-pyridinyl]piperazine-1-carboxylate;N-[6-(1-ethyl-3,6-dihydro-2H-pyridin-4-yl)-3-pyridinyl]-2-[4-(2-methyl-4-pyridinyl)phenyl]acetamide;N-[6-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-3-pyridinyl]-2-[4-(2-methyl-4-pyridinyl)phenyl]acetamide;2-(2-methyl-4-pyridinyl)-5-[2-oxo-3-[5-(4-prop-1-en-2-ylpiperazin-1-yl)-2-pyridinyl]propyl]benzonitrile;N-(5-pyridazin-3-yl-2-pyridinyl)-2-(4-pyridin-4-ylphenyl)acetamide;bis(1-[4-pyridazin-4-yl-3-(trifluoromethyl)phenyl]-3-(5-pyridin-2-yl-2-pyridinyl)propan-2-one)
• PubChem CID: 159133024
• Molecular Formula: C177H167F6N31O9
• Molecular Weight: 2986.48 g/mol
• Exact Mass: 2984.35
• IUPAC Name: tert-butyl 4-[5-[[2-[4-(2-methyl-4-pyridinyl)phenyl]acetyl]amino]-2-pyridinyl]piperazine-1-carboxylate;N-[6-(1-ethyl-3,6-dihydro-2H-pyridin-4-yl)-3-pyridinyl]-2-[4-(2-methyl-4-pyridinyl)phenyl]acetamide;N-[6-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-3-pyridinyl]-2-[4-(2-methyl-4-pyridinyl)phenyl]acetamide;2-(2-methyl-4-pyridinyl)-5-[2-oxo-3-[5-(4-prop-1-en-2-ylpiperazin-1-yl)-2-pyridinyl]propyl]benzonitrile;N-(5-pyridazin-3-yl-2-pyridinyl)-2-(4-pyridin-4-ylphenyl)acetamide;bis(1-[4-pyridazin-4-yl-3-(trifluoromethyl)phenyl]-3-(5-pyridin-2-yl-2-pyridinyl)propan-2-one)
• SMILES: C=C(C)N1CCN(c2ccc(CC(=O)Cc3ccc(-c4ccnc(C)c4)c(C#N)c3)nc2)CC1.CCN1CC=C(c2ccc(NC(=O)Cc3ccc(-c4ccnc(C)c4)cc3)cn2)CC1.Cc1cc(-c2ccc(CC(=O)Nc3ccc(C4=CCN(C)CC4)nc3)cc2)ccn1.Cc1cc(-c2ccc(CC(=O)Nc3ccc(N4CCN(C(=O)OC(C)(C)C)CC4)nc3)cc2)ccn1.O=C(Cc1ccc(-c2ccncc2)cc1)Nc1ccc(-c2cccnn2)cn1.O=C(Cc1ccc(-c2ccnnc2)c(C(F)(F)F)c1)Cc1ccc(-c2ccccn2)cn1.O=C(Cc1ccc(-c2ccnnc2)c(C(F)(F)F)c1)Cc1ccc(-c2ccccn2)cn1
• InChI: InChI=1S/C28H33N5O3.C28H29N5O.C26H28N4O.C25H26N4O.2C24H17F3N4O.C22H17N5O/c1-20-17-23(11-12-29-20)22-7-5-21(6-8-22)18-26(34)31-24-9-10-25(30-19-24)32-13-15-33(16-14-32)27(35)36-28(2,3)4;1-20(2)32-10-12-33(13-11-32)26-6-5-25(31-19-26)17-27(34)16-22-4-7-28(24(15-22)18-29)23-8-9-30-21(3)14-23;1-3-30-14-11-22(12-15-30)25-9-8-24(18-28-25)29-26(31)17-20-4-6-21(7-5-20)23-10-13-27-19(2)16-23;1-18-15-22(9-12-26-18)20-5-3-19(4-6-20)16-25(30)28-23-7-8-24(27-17-23)21-10-13-29(2)14-11-21;2*25-24(26,27)22-12-16(4-7-21(22)17-8-10-30-31-15-17)11-20(32)13-19-6-5-18(14-29-19)23-3-1-2-9-28-23;28-22(14-16-3-5-17(6-4-16)18-9-12-23-13-10-18)26-21-8-7-19(15-24-21)20-2-1-11-25-27-20/h5-12,17,19H,13-16,18H2,1-4H3,(H,31,34);4-9,14-15,19H,1,10-13,16-17H2,2-3H3;4-11,13,16,18H,3,12,14-15,17H2,1-2H3,(H,29,31);3-10,12,15,17H,11,13-14,16H2,1-2H3,(H,28,30);2*1-10,12,14-15H,11,13H2;1-13,15H,14H2,(H,24,26,28)
• InChIKey: KHDDKLNEPYKYPI-UHFFFAOYSA-N
• XLogP: 31.85
• TPSA: 494.94 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 35
• Rotatable Bonds: 40
• Heavy Atoms: 223
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2986.48
LogP ≤ 5	31.85
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	35

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-[[2-[4-(2-methyl-4-pyridinyl)phenyl]acetyl]amino]-2-pyridinyl]piperazine-1-carboxylate;N-[6-(1-ethyl-3,6-dihydro-2H-pyridin-4-yl)-3-pyridinyl]-2-[4-(2-methyl-4-pyridinyl)phenyl]acetamide;N-[6-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-3-pyridinyl]-2-[4-(2-methyl-4-pyridinyl)phenyl]acetamide;2-(2-methyl-4-pyridinyl)-5-[2-oxo-3-[5-(4-prop-1-en-2-ylpiperazin-1-yl)-2-pyridinyl]propyl]benzonitrile;N-(5-pyridazin-3-yl-2-pyridinyl)-2-(4-pyridin-4-ylphenyl)acetamide;bis(1-[4-pyridazin-4-yl-3-(trifluoromethyl)phenyl]-3-(5-pyridin-2-yl-2-pyridinyl)propan-2-one)?

The IUPAC name of tert-butyl 4-[5-[[2-[4-(2-methyl-4-pyridinyl)phenyl]acetyl]amino]-2-pyridinyl]piperazine-1-carboxylate;N-[6-(1-ethyl-3,6-dihydro-2H-pyridin-4-yl)-3-pyridinyl]-2-[4-(2-methyl-4-pyridinyl)phenyl]acetamide;N-[6-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-3-pyridinyl]-2-[4-(2-methyl-4-pyridinyl)phenyl]acetamide;2-(2-methyl-4-pyridinyl)-5-[2-oxo-3-[5-(4-prop-1-en-2-ylpiperazin-1-yl)-2-pyridinyl]propyl]benzonitrile;N-(5-pyridazin-3-yl-2-pyridinyl)-2-(4-pyridin-4-ylphenyl)acetamide;bis(1-[4-pyridazin-4-yl-3-(trifluoromethyl)phenyl]-3-(5-pyridin-2-yl-2-pyridinyl)propan-2-one) (CID 159133024) is tert-butyl 4-[5-[[2-[4-(2-methyl-4-pyridinyl)phenyl]acetyl]amino]-2-pyridinyl]piperazine-1-carboxylate;N-[6-(1-ethyl-3,6-dihydro-2H-pyridin-4-yl)-3-pyridinyl]-2-[4-(2-methyl-4-pyridinyl)phenyl]acetamide;N-[6-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-3-pyridinyl]-2-[4-(2-methyl-4-pyridinyl)phenyl]acetamide;2-(2-methyl-4-pyridinyl)-5-[2-oxo-3-[5-(4-prop-1-en-2-ylpiperazin-1-yl)-2-pyridinyl]propyl]benzonitrile;N-(5-pyridazin-3-yl-2-pyridinyl)-2-(4-pyridin-4-ylphenyl)acetamide;bis(1-[4-pyridazin-4-yl-3-(trifluoromethyl)phenyl]-3-(5-pyridin-2-yl-2-pyridinyl)propan-2-one).

What is the SMILES notation for tert-butyl 4-[5-[[2-[4-(2-methyl-4-pyridinyl)phenyl]acetyl]amino]-2-pyridinyl]piperazine-1-carboxylate;N-[6-(1-ethyl-3,6-dihydro-2H-pyridin-4-yl)-3-pyridinyl]-2-[4-(2-methyl-4-pyridinyl)phenyl]acetamide;N-[6-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-3-pyridinyl]-2-[4-(2-methyl-4-pyridinyl)phenyl]acetamide;2-(2-methyl-4-pyridinyl)-5-[2-oxo-3-[5-(4-prop-1-en-2-ylpiperazin-1-yl)-2-pyridinyl]propyl]benzonitrile;N-(5-pyridazin-3-yl-2-pyridinyl)-2-(4-pyridin-4-ylphenyl)acetamide;bis(1-[4-pyridazin-4-yl-3-(trifluoromethyl)phenyl]-3-(5-pyridin-2-yl-2-pyridinyl)propan-2-one)?

The canonical SMILES for tert-butyl 4-[5-[[2-[4-(2-methyl-4-pyridinyl)phenyl]acetyl]amino]-2-pyridinyl]piperazine-1-carboxylate;N-[6-(1-ethyl-3,6-dihydro-2H-pyridin-4-yl)-3-pyridinyl]-2-[4-(2-methyl-4-pyridinyl)phenyl]acetamide;N-[6-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-3-pyridinyl]-2-[4-(2-methyl-4-pyridinyl)phenyl]acetamide;2-(2-methyl-4-pyridinyl)-5-[2-oxo-3-[5-(4-prop-1-en-2-ylpiperazin-1-yl)-2-pyridinyl]propyl]benzonitrile;N-(5-pyridazin-3-yl-2-pyridinyl)-2-(4-pyridin-4-ylphenyl)acetamide;bis(1-[4-pyridazin-4-yl-3-(trifluoromethyl)phenyl]-3-(5-pyridin-2-yl-2-pyridinyl)propan-2-one) is C=C(C)N1CCN(c2ccc(CC(=O)Cc3ccc(-c4ccnc(C)c4)c(C#N)c3)nc2)CC1.CCN1CC=C(c2ccc(NC(=O)Cc3ccc(-c4ccnc(C)c4)cc3)cn2)CC1.Cc1cc(-c2ccc(CC(=O)Nc3ccc(C4=CCN(C)CC4)nc3)cc2)ccn1.Cc1cc(-c2ccc(CC(=O)Nc3ccc(N4CCN(C(=O)OC(C)(C)C)CC4)nc3)cc2)ccn1.O=C(Cc1ccc(-c2ccncc2)cc1)Nc1ccc(-c2cccnn2)cn1.O=C(Cc1ccc(-c2ccnnc2)c(C(F)(F)F)c1)Cc1ccc(-c2ccccn2)cn1.O=C(Cc1ccc(-c2ccnnc2)c(C(F)(F)F)c1)Cc1ccc(-c2ccccn2)cn1.

What is the InChIKey of tert-butyl 4-[5-[[2-[4-(2-methyl-4-pyridinyl)phenyl]acetyl]amino]-2-pyridinyl]piperazine-1-carboxylate;N-[6-(1-ethyl-3,6-dihydro-2H-pyridin-4-yl)-3-pyridinyl]-2-[4-(2-methyl-4-pyridinyl)phenyl]acetamide;N-[6-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-3-pyridinyl]-2-[4-(2-methyl-4-pyridinyl)phenyl]acetamide;2-(2-methyl-4-pyridinyl)-5-[2-oxo-3-[5-(4-prop-1-en-2-ylpiperazin-1-yl)-2-pyridinyl]propyl]benzonitrile;N-(5-pyridazin-3-yl-2-pyridinyl)-2-(4-pyridin-4-ylphenyl)acetamide;bis(1-[4-pyridazin-4-yl-3-(trifluoromethyl)phenyl]-3-(5-pyridin-2-yl-2-pyridinyl)propan-2-one)?

The InChIKey is KHDDKLNEPYKYPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N5O3.C28H29N5O.C26H28N4O.C25H26N4O.2C24H17F3N4O.C22H17N5O/c1-20-17-23(11-12-29-20)22-7-5-21(6-8-22)18-26(34)31-24-9-10-25(30-19-24)32-13-15-33(16-14-32)27(35)36-28(2,3)4;1-20(2)32-10-12-33(13-11-32)26-6-5-25(31-19-26)17-27(34)16-22-4-7-28(24(15-22)18-29)23-8-9-30-21(3)14-23;1-3-30-14-11-22(12-15-30)25-9-8-24(18-28-25)29-26(31)17-20-4-6-21(7-5-20)23-10-13-27-19(2)16-23;1-18-15-22(9-12-26-18)20-5-3-19(4-6-20)16-25(30)28-23-7-8-24(27-17-23)21-10-13-29(2)14-11-21;2*25-24(26,27)22-12-16(4-7-21(22)17-8-10-30-31-15-17)11-20(32)13-19-6-5-18(14-29-19)23-3-1-2-9-28-23;28-22(14-16-3-5-17(6-4-16)18-9-12-23-13-10-18)26-21-8-7-19(15-24-21)20-2-1-11-25-27-20/h5-12,17,19H,13-16,18H2,1-4H3,(H,31,34);4-9,14-15,19H,1,10-13,16-17H2,2-3H3;4-11,13,16,18H,3,12,14-15,17H2,1-2H3,(H,29,31);3-10,12,15,17H,11,13-14,16H2,1-2H3,(H,28,30);2*1-10,12,14-15H,11,13H2;1-13,15H,14H2,(H,24,26,28).

What are the key properties of tert-butyl 4-[5-[[2-[4-(2-methyl-4-pyridinyl)phenyl]acetyl]amino]-2-pyridinyl]piperazine-1-carboxylate;N-[6-(1-ethyl-3,6-dihydro-2H-pyridin-4-yl)-3-pyridinyl]-2-[4-(2-methyl-4-pyridinyl)phenyl]acetamide;N-[6-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-3-pyridinyl]-2-[4-(2-methyl-4-pyridinyl)phenyl]acetamide;2-(2-methyl-4-pyridinyl)-5-[2-oxo-3-[5-(4-prop-1-en-2-ylpiperazin-1-yl)-2-pyridinyl]propyl]benzonitrile;N-(5-pyridazin-3-yl-2-pyridinyl)-2-(4-pyridin-4-ylphenyl)acetamide;bis(1-[4-pyridazin-4-yl-3-(trifluoromethyl)phenyl]-3-(5-pyridin-2-yl-2-pyridinyl)propan-2-one)?

tert-butyl 4-[5-[[2-[4-(2-methyl-4-pyridinyl)phenyl]acetyl]amino]-2-pyridinyl]piperazine-1-carboxylate;N-[6-(1-ethyl-3,6-dihydro-2H-pyridin-4-yl)-3-pyridinyl]-2-[4-(2-methyl-4-pyridinyl)phenyl]acetamide;N-[6-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-3-pyridinyl]-2-[4-(2-methyl-4-pyridinyl)phenyl]acetamide;2-(2-methyl-4-pyridinyl)-5-[2-oxo-3-[5-(4-prop-1-en-2-ylpiperazin-1-yl)-2-pyridinyl]propyl]benzonitrile;N-(5-pyridazin-3-yl-2-pyridinyl)-2-(4-pyridin-4-ylphenyl)acetamide;bis(1-[4-pyridazin-4-yl-3-(trifluoromethyl)phenyl]-3-(5-pyridin-2-yl-2-pyridinyl)propan-2-one) has a molecular weight of 2986.48 g/mol, XLogP of 31.85, 40 rotatable bonds, 4 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[5-[[2-[4-(2-methyl-4-pyridinyl)phenyl]acetyl]amino]-2-pyridinyl]piperazine-1-carboxylate;N-[6-(1-ethyl-3,6-dihydro-2H-pyridin-4-yl)-3-pyridinyl]-2-[4-(2-methyl-4-pyridinyl)phenyl]acetamide;N-[6-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-3-pyridinyl]-2-[4-(2-methyl-4-pyridinyl)phenyl]acetamide;2-(2-methyl-4-pyridinyl)-5-[2-oxo-3-[5-(4-prop-1-en-2-ylpiperazin-1-yl)-2-pyridinyl]propyl]benzonitrile;N-(5-pyridazin-3-yl-2-pyridinyl)-2-(4-pyridin-4-ylphenyl)acetamide;bis(1-[4-pyridazin-4-yl-3-(trifluoromethyl)phenyl]-3-(5-pyridin-2-yl-2-pyridinyl)propan-2-one) is sourced from PubChem (CID 159133024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).