1-[4-[2-[4-[3-(2-azaspiro[3.3]heptan-2-yl)propoxy]-3-(trifluoromethyl)phenyl]ethynyl]phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)propan-2-one;1-[4-[2-[4-[3-(6-azaspiro[3.4]octan-6-yl)propoxy]-2-fluorophenyl]ethynyl]phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)propan-2-one;1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[2-[7-(2-piperidin-1-ylethoxy)pyrazolo[1,5-a]pyrimidin-3-yl]ethynyl]phenyl]propan-2-one;1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[2-[5-(3-piperidin-1-ylpropoxy)pyrazolo[1,5-a]pyrimidin-2-yl]ethynyl]phenyl]urea;1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[2-[5-(3-piperidin-1-ylpropoxy)-2-pyridinyl]ethynyl]phenyl]propan-2-one

C160H183F4N19O15 — CID 157131632

About 1-[4-[2-[4-[3-(2-azaspiro[3.3]heptan-2-yl)propoxy]-3-(trifluoromethyl)phenyl]ethynyl]phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)propan-2-one;1-[4-[2-[4-[3-(6-azaspiro[3.4]octan-6-yl)propoxy]-2-fluorophenyl]ethynyl]phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)propan-2-one;1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[2-[7-(2-piperidin-1-ylethoxy)pyrazolo[1,5-a]pyrimidin-3-yl]ethynyl]phenyl]propan-2-one;1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[2-[5-(3-piperidin-1-ylpropoxy)pyrazolo[1,5-a]pyrimidin-2-yl]ethynyl]phenyl]urea;1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[2-[5-(3-piperidin-1-ylpropoxy)-2-pyridinyl]ethynyl]phenyl]propan-2-one

1-[4-[2-[4-[3-(2-azaspiro[3.3]heptan-2-yl)propoxy]-3-(trifluoromethyl)phenyl]ethynyl]phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)propan-2-one;1-[4-[2-[4-[3-(6-azaspiro[3.4]octan-6-yl)propoxy]-2-fluorophenyl]ethynyl]phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)propan-2-one;1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[2-[7-(2-piperidin-1-ylethoxy)pyrazolo[1,5-a]pyrimidin-3-yl]ethynyl]phenyl]propan-2-one;1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[2-[5-(3-piperidin-1-ylpropoxy)pyrazolo[1,5-a]pyrimidin-2-yl]ethynyl]phenyl]urea;1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[2-[5-(3-piperidin-1-ylpropoxy)-2-pyridinyl]ethynyl]phenyl]propan-2-one (PubChem CID 157131632) has the molecular formula C160H183F4N19O15 and a molecular weight of 2688.33 g/mol. Its IUPAC name is 1-[4-[2-[4-[3-(2-azaspiro[3.3]heptan-2-yl)propoxy]-3-(trifluoromethyl)phenyl]ethynyl]phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)propan-2-one;1-[4-[2-[4-[3-(6-azaspiro[3.4]octan-6-yl)propoxy]-2-fluorophenyl]ethynyl]phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)propan-2-one;1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[2-[7-(2-piperidin-1-ylethoxy)pyrazolo[1,5-a]pyrimidin-3-yl]ethynyl]phenyl]propan-2-one;1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[2-[5-(3-piperidin-1-ylpropoxy)pyrazolo[1,5-a]pyrimidin-2-yl]ethynyl]phenyl]urea;1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[2-[5-(3-piperidin-1-ylpropoxy)-2-pyridinyl]ethynyl]phenyl]propan-2-one.

Molecular Properties

• Compound Name: 1-[4-[2-[4-[3-(2-azaspiro[3.3]heptan-2-yl)propoxy]-3-(trifluoromethyl)phenyl]ethynyl]phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)propan-2-one;1-[4-[2-[4-[3-(6-azaspiro[3.4]octan-6-yl)propoxy]-2-fluorophenyl]ethynyl]phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)propan-2-one;1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[2-[7-(2-piperidin-1-ylethoxy)pyrazolo[1,5-a]pyrimidin-3-yl]ethynyl]phenyl]propan-2-one;1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[2-[5-(3-piperidin-1-ylpropoxy)pyrazolo[1,5-a]pyrimidin-2-yl]ethynyl]phenyl]urea;1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[2-[5-(3-piperidin-1-ylpropoxy)-2-pyridinyl]ethynyl]phenyl]propan-2-one
• PubChem CID: 157131632
• Molecular Formula: C160H183F4N19O15
• Molecular Weight: 2688.33 g/mol
• Exact Mass: 2686.41
• IUPAC Name: 1-[4-[2-[4-[3-(2-azaspiro[3.3]heptan-2-yl)propoxy]-3-(trifluoromethyl)phenyl]ethynyl]phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)propan-2-one;1-[4-[2-[4-[3-(6-azaspiro[3.4]octan-6-yl)propoxy]-2-fluorophenyl]ethynyl]phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)propan-2-one;1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[2-[7-(2-piperidin-1-ylethoxy)pyrazolo[1,5-a]pyrimidin-3-yl]ethynyl]phenyl]propan-2-one;1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[2-[5-(3-piperidin-1-ylpropoxy)pyrazolo[1,5-a]pyrimidin-2-yl]ethynyl]phenyl]urea;1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[2-[5-(3-piperidin-1-ylpropoxy)-2-pyridinyl]ethynyl]phenyl]propan-2-one
• SMILES: CC(C)(C)c1cc(CC(=O)Cc2ccc(C#Cc3ccc(OCCCN4CC5(CCC5)C4)c(C(F)(F)F)c3)cc2)no1.CC(C)(C)c1cc(CC(=O)Cc2ccc(C#Cc3ccc(OCCCN4CCC5(CCC5)C4)cc3F)cc2)no1.CC(C)(C)c1cc(CC(=O)Cc2ccc(C#Cc3ccc(OCCCN4CCCCC4)cn3)cc2)no1.CC(C)(C)c1cc(CC(=O)Cc2ccc(C#Cc3cnn4c(OCCN5CCCCC5)ccnc34)cc2)no1.CC(C)(C)c1cc(NC(=O)Nc2ccc(C#Cc3cc4nc(OCCCN5CCCCC5)ccn4n3)cc2)no1
• InChI: InChI=1S/C34H37F3N2O3.C34H39FN2O3.C31H35N5O3.C31H37N3O3.C30H35N7O3/c1-32(2,3)31-21-27(38-42-31)20-28(40)18-25-9-6-24(7-10-25)8-11-26-12-13-30(29(19-26)34(35,36)37)41-17-5-16-39-22-33(23-39)14-4-15-33;1-33(2,3)32-22-28(36-40-32)21-29(38)20-26-8-6-25(7-9-26)10-11-27-12-13-30(23-31(27)35)39-19-5-17-37-18-16-34(24-37)14-4-15-34;1-31(2,3)28-21-26(34-39-28)20-27(37)19-24-9-7-23(8-10-24)11-12-25-22-33-36-29(13-14-32-30(25)36)38-18-17-35-15-5-4-6-16-35;1-31(2,3)30-22-27(33-37-30)21-28(35)20-25-10-8-24(9-11-25)12-13-26-14-15-29(23-32-26)36-19-7-18-34-16-5-4-6-17-34;1-30(2,3)25-21-26(35-40-25)32-29(38)31-23-11-8-22(9-12-23)10-13-24-20-27-33-28(14-18-37(27)34-24)39-19-7-17-36-15-5-4-6-16-36/h6-7,9-10,12-13,19,21H,4-5,14-18,20,22-23H2,1-3H3;6-9,12-13,22-23H,4-5,14-21,24H2,1-3H3;7-10,13-14,21-22H,4-6,15-20H2,1-3H3;8-11,14-15,22-23H,4-7,16-21H2,1-3H3;8-9,11-12,14,18,20-21H,4-7,15-17,19H2,1-3H3,(H2,31,32,35,38)
• InChIKey: AJDKMCLURCZOFU-UHFFFAOYSA-N
• XLogP: 28.83
• TPSA: 375.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 32
• Rotatable Bonds: 42
• Heavy Atoms: 198
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2688.33
LogP ≤ 5	28.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[4-[3-(2-azaspiro[3.3]heptan-2-yl)propoxy]-3-(trifluoromethyl)phenyl]ethynyl]phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)propan-2-one;1-[4-[2-[4-[3-(6-azaspiro[3.4]octan-6-yl)propoxy]-2-fluorophenyl]ethynyl]phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)propan-2-one;1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[2-[7-(2-piperidin-1-ylethoxy)pyrazolo[1,5-a]pyrimidin-3-yl]ethynyl]phenyl]propan-2-one;1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[2-[5-(3-piperidin-1-ylpropoxy)pyrazolo[1,5-a]pyrimidin-2-yl]ethynyl]phenyl]urea;1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[2-[5-(3-piperidin-1-ylpropoxy)-2-pyridinyl]ethynyl]phenyl]propan-2-one?

The IUPAC name of 1-[4-[2-[4-[3-(2-azaspiro[3.3]heptan-2-yl)propoxy]-3-(trifluoromethyl)phenyl]ethynyl]phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)propan-2-one;1-[4-[2-[4-[3-(6-azaspiro[3.4]octan-6-yl)propoxy]-2-fluorophenyl]ethynyl]phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)propan-2-one;1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[2-[7-(2-piperidin-1-ylethoxy)pyrazolo[1,5-a]pyrimidin-3-yl]ethynyl]phenyl]propan-2-one;1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[2-[5-(3-piperidin-1-ylpropoxy)pyrazolo[1,5-a]pyrimidin-2-yl]ethynyl]phenyl]urea;1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[2-[5-(3-piperidin-1-ylpropoxy)-2-pyridinyl]ethynyl]phenyl]propan-2-one (CID 157131632) is 1-[4-[2-[4-[3-(2-azaspiro[3.3]heptan-2-yl)propoxy]-3-(trifluoromethyl)phenyl]ethynyl]phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)propan-2-one;1-[4-[2-[4-[3-(6-azaspiro[3.4]octan-6-yl)propoxy]-2-fluorophenyl]ethynyl]phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)propan-2-one;1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[2-[7-(2-piperidin-1-ylethoxy)pyrazolo[1,5-a]pyrimidin-3-yl]ethynyl]phenyl]propan-2-one;1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[2-[5-(3-piperidin-1-ylpropoxy)pyrazolo[1,5-a]pyrimidin-2-yl]ethynyl]phenyl]urea;1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[2-[5-(3-piperidin-1-ylpropoxy)-2-pyridinyl]ethynyl]phenyl]propan-2-one.

What is the SMILES notation for 1-[4-[2-[4-[3-(2-azaspiro[3.3]heptan-2-yl)propoxy]-3-(trifluoromethyl)phenyl]ethynyl]phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)propan-2-one;1-[4-[2-[4-[3-(6-azaspiro[3.4]octan-6-yl)propoxy]-2-fluorophenyl]ethynyl]phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)propan-2-one;1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[2-[7-(2-piperidin-1-ylethoxy)pyrazolo[1,5-a]pyrimidin-3-yl]ethynyl]phenyl]propan-2-one;1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[2-[5-(3-piperidin-1-ylpropoxy)pyrazolo[1,5-a]pyrimidin-2-yl]ethynyl]phenyl]urea;1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[2-[5-(3-piperidin-1-ylpropoxy)-2-pyridinyl]ethynyl]phenyl]propan-2-one?

The canonical SMILES for 1-[4-[2-[4-[3-(2-azaspiro[3.3]heptan-2-yl)propoxy]-3-(trifluoromethyl)phenyl]ethynyl]phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)propan-2-one;1-[4-[2-[4-[3-(6-azaspiro[3.4]octan-6-yl)propoxy]-2-fluorophenyl]ethynyl]phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)propan-2-one;1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[2-[7-(2-piperidin-1-ylethoxy)pyrazolo[1,5-a]pyrimidin-3-yl]ethynyl]phenyl]propan-2-one;1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[2-[5-(3-piperidin-1-ylpropoxy)pyrazolo[1,5-a]pyrimidin-2-yl]ethynyl]phenyl]urea;1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[2-[5-(3-piperidin-1-ylpropoxy)-2-pyridinyl]ethynyl]phenyl]propan-2-one is CC(C)(C)c1cc(CC(=O)Cc2ccc(C#Cc3ccc(OCCCN4CC5(CCC5)C4)c(C(F)(F)F)c3)cc2)no1.CC(C)(C)c1cc(CC(=O)Cc2ccc(C#Cc3ccc(OCCCN4CCC5(CCC5)C4)cc3F)cc2)no1.CC(C)(C)c1cc(CC(=O)Cc2ccc(C#Cc3ccc(OCCCN4CCCCC4)cn3)cc2)no1.CC(C)(C)c1cc(CC(=O)Cc2ccc(C#Cc3cnn4c(OCCN5CCCCC5)ccnc34)cc2)no1.CC(C)(C)c1cc(NC(=O)Nc2ccc(C#Cc3cc4nc(OCCCN5CCCCC5)ccn4n3)cc2)no1.

What is the InChIKey of 1-[4-[2-[4-[3-(2-azaspiro[3.3]heptan-2-yl)propoxy]-3-(trifluoromethyl)phenyl]ethynyl]phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)propan-2-one;1-[4-[2-[4-[3-(6-azaspiro[3.4]octan-6-yl)propoxy]-2-fluorophenyl]ethynyl]phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)propan-2-one;1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[2-[7-(2-piperidin-1-ylethoxy)pyrazolo[1,5-a]pyrimidin-3-yl]ethynyl]phenyl]propan-2-one;1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[2-[5-(3-piperidin-1-ylpropoxy)pyrazolo[1,5-a]pyrimidin-2-yl]ethynyl]phenyl]urea;1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[2-[5-(3-piperidin-1-ylpropoxy)-2-pyridinyl]ethynyl]phenyl]propan-2-one?

The InChIKey is AJDKMCLURCZOFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37F3N2O3.C34H39FN2O3.C31H35N5O3.C31H37N3O3.C30H35N7O3/c1-32(2,3)31-21-27(38-42-31)20-28(40)18-25-9-6-24(7-10-25)8-11-26-12-13-30(29(19-26)34(35,36)37)41-17-5-16-39-22-33(23-39)14-4-15-33;1-33(2,3)32-22-28(36-40-32)21-29(38)20-26-8-6-25(7-9-26)10-11-27-12-13-30(23-31(27)35)39-19-5-17-37-18-16-34(24-37)14-4-15-34;1-31(2,3)28-21-26(34-39-28)20-27(37)19-24-9-7-23(8-10-24)11-12-25-22-33-36-29(13-14-32-30(25)36)38-18-17-35-15-5-4-6-16-35;1-31(2,3)30-22-27(33-37-30)21-28(35)20-25-10-8-24(9-11-25)12-13-26-14-15-29(23-32-26)36-19-7-18-34-16-5-4-6-17-34;1-30(2,3)25-21-26(35-40-25)32-29(38)31-23-11-8-22(9-12-23)10-13-24-20-27-33-28(14-18-37(27)34-24)39-19-7-17-36-15-5-4-6-16-36/h6-7,9-10,12-13,19,21H,4-5,14-18,20,22-23H2,1-3H3;6-9,12-13,22-23H,4-5,14-21,24H2,1-3H3;7-10,13-14,21-22H,4-6,15-20H2,1-3H3;8-11,14-15,22-23H,4-7,16-21H2,1-3H3;8-9,11-12,14,18,20-21H,4-7,15-17,19H2,1-3H3,(H2,31,32,35,38).

What are the key properties of 1-[4-[2-[4-[3-(2-azaspiro[3.3]heptan-2-yl)propoxy]-3-(trifluoromethyl)phenyl]ethynyl]phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)propan-2-one;1-[4-[2-[4-[3-(6-azaspiro[3.4]octan-6-yl)propoxy]-2-fluorophenyl]ethynyl]phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)propan-2-one;1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[2-[7-(2-piperidin-1-ylethoxy)pyrazolo[1,5-a]pyrimidin-3-yl]ethynyl]phenyl]propan-2-one;1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[2-[5-(3-piperidin-1-ylpropoxy)pyrazolo[1,5-a]pyrimidin-2-yl]ethynyl]phenyl]urea;1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[2-[5-(3-piperidin-1-ylpropoxy)-2-pyridinyl]ethynyl]phenyl]propan-2-one?

1-[4-[2-[4-[3-(2-azaspiro[3.3]heptan-2-yl)propoxy]-3-(trifluoromethyl)phenyl]ethynyl]phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)propan-2-one;1-[4-[2-[4-[3-(6-azaspiro[3.4]octan-6-yl)propoxy]-2-fluorophenyl]ethynyl]phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)propan-2-one;1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[2-[7-(2-piperidin-1-ylethoxy)pyrazolo[1,5-a]pyrimidin-3-yl]ethynyl]phenyl]propan-2-one;1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[2-[5-(3-piperidin-1-ylpropoxy)pyrazolo[1,5-a]pyrimidin-2-yl]ethynyl]phenyl]urea;1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[2-[5-(3-piperidin-1-ylpropoxy)-2-pyridinyl]ethynyl]phenyl]propan-2-one has a molecular weight of 2688.33 g/mol, XLogP of 28.83, 42 rotatable bonds, 2 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[2-[4-[3-(2-azaspiro[3.3]heptan-2-yl)propoxy]-3-(trifluoromethyl)phenyl]ethynyl]phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)propan-2-one;1-[4-[2-[4-[3-(6-azaspiro[3.4]octan-6-yl)propoxy]-2-fluorophenyl]ethynyl]phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)propan-2-one;1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[2-[7-(2-piperidin-1-ylethoxy)pyrazolo[1,5-a]pyrimidin-3-yl]ethynyl]phenyl]propan-2-one;1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[2-[5-(3-piperidin-1-ylpropoxy)pyrazolo[1,5-a]pyrimidin-2-yl]ethynyl]phenyl]urea;1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[2-[5-(3-piperidin-1-ylpropoxy)-2-pyridinyl]ethynyl]phenyl]propan-2-one is sourced from PubChem (CID 157131632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).