tert-butyl N-[3-[2-[5-[2-[3-imidazol-1-yl-5-(trifluoromethyl)phenyl]acetyl]-2-methylphenyl]ethynyl]imidazo[1,2-a]pyridin-8-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;3-[2-[8-(carbamoylamino)imidazo[1,2-a]pyridin-3-yl]ethynyl]-4-methyl-N-(5-methyl-1,3-thiazol-2-yl)benzamide;1-[6-(2-imidazo[1,2-a]pyrazin-3-ylethynyl)-2-pyridinyl]-2-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;1-[4-[2-[3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methylphenyl]-2-oxoethyl]-2-(trifluoromethyl)anilino]butan-2-one

C119H107F9N20O10S — CID 159892103

About tert-butyl N-[3-[2-[5-[2-[3-imidazol-1-yl-5-(trifluoromethyl)phenyl]acetyl]-2-methylphenyl]ethynyl]imidazo[1,2-a]pyridin-8-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;3-[2-[8-(carbamoylamino)imidazo[1,2-a]pyridin-3-yl]ethynyl]-4-methyl-N-(5-methyl-1,3-thiazol-2-yl)benzamide;1-[6-(2-imidazo[1,2-a]pyrazin-3-ylethynyl)-2-pyridinyl]-2-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;1-[4-[2-[3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methylphenyl]-2-oxoethyl]-2-(trifluoromethyl)anilino]butan-2-one

tert-butyl N-[3-[2-[5-[2-[3-imidazol-1-yl-5-(trifluoromethyl)phenyl]acetyl]-2-methylphenyl]ethynyl]imidazo[1,2-a]pyridin-8-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;3-[2-[8-(carbamoylamino)imidazo[1,2-a]pyridin-3-yl]ethynyl]-4-methyl-N-(5-methyl-1,3-thiazol-2-yl)benzamide;1-[6-(2-imidazo[1,2-a]pyrazin-3-ylethynyl)-2-pyridinyl]-2-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;1-[4-[2-[3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methylphenyl]-2-oxoethyl]-2-(trifluoromethyl)anilino]butan-2-one (PubChem CID 159892103) has the molecular formula C119H107F9N20O10S and a molecular weight of 2180.34 g/mol. Its IUPAC name is tert-butyl N-[3-[2-[5-[2-[3-imidazol-1-yl-5-(trifluoromethyl)phenyl]acetyl]-2-methylphenyl]ethynyl]imidazo[1,2-a]pyridin-8-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;3-[2-[8-(carbamoylamino)imidazo[1,2-a]pyridin-3-yl]ethynyl]-4-methyl-N-(5-methyl-1,3-thiazol-2-yl)benzamide;1-[6-(2-imidazo[1,2-a]pyrazin-3-ylethynyl)-2-pyridinyl]-2-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;1-[4-[2-[3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methylphenyl]-2-oxoethyl]-2-(trifluoromethyl)anilino]butan-2-one.

Molecular Properties

• Compound Name: tert-butyl N-[3-[2-[5-[2-[3-imidazol-1-yl-5-(trifluoromethyl)phenyl]acetyl]-2-methylphenyl]ethynyl]imidazo[1,2-a]pyridin-8-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;3-[2-[8-(carbamoylamino)imidazo[1,2-a]pyridin-3-yl]ethynyl]-4-methyl-N-(5-methyl-1,3-thiazol-2-yl)benzamide;1-[6-(2-imidazo[1,2-a]pyrazin-3-ylethynyl)-2-pyridinyl]-2-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;1-[4-[2-[3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methylphenyl]-2-oxoethyl]-2-(trifluoromethyl)anilino]butan-2-one
• PubChem CID: 159892103
• Molecular Formula: C119H107F9N20O10S
• Molecular Weight: 2180.34 g/mol
• Exact Mass: 2178.81
• IUPAC Name: tert-butyl N-[3-[2-[5-[2-[3-imidazol-1-yl-5-(trifluoromethyl)phenyl]acetyl]-2-methylphenyl]ethynyl]imidazo[1,2-a]pyridin-8-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;3-[2-[8-(carbamoylamino)imidazo[1,2-a]pyridin-3-yl]ethynyl]-4-methyl-N-(5-methyl-1,3-thiazol-2-yl)benzamide;1-[6-(2-imidazo[1,2-a]pyrazin-3-ylethynyl)-2-pyridinyl]-2-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;1-[4-[2-[3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methylphenyl]-2-oxoethyl]-2-(trifluoromethyl)anilino]butan-2-one
• SMILES: CC(C)N1CCN(Cc2ccc(CC(=O)c3cccc(C#Cc4cnc5cnccn45)n3)cc2C(F)(F)F)CC1.CCC(=O)CNc1ccc(CC(=O)c2ccc(C)c(C#Cc3cnc4ccccn34)c2)cc1C(F)(F)F.Cc1ccc(C(=O)Cc2cc(-n3ccnc3)cc(C(F)(F)F)c2)cc1C#Cc1cnc2c(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)cccn12.Cc1cnc(NC(=O)c2ccc(C)c(C#Cc3cnc4c(NC(N)=O)cccn34)c2)s1
• InChI: InChI=1S/C38H36F3N5O5.C30H29F3N6O.C29H24F3N3O2.C22H18N6O2S/c1-24-10-11-27(32(47)19-25-17-28(38(39,40)41)21-30(18-25)44-16-14-42-23-44)20-26(24)12-13-29-22-43-33-31(9-8-15-45(29)33)46(34(48)50-36(2,3)4)35(49)51-37(5,6)7;1-21(2)38-14-12-37(13-15-38)20-23-7-6-22(16-26(23)30(31,32)33)17-28(40)27-5-3-4-24(36-27)8-9-25-18-35-29-19-34-10-11-39(25)29;1-3-24(36)18-33-26-12-8-20(14-25(26)29(30,31)32)15-27(37)22-9-7-19(2)21(16-22)10-11-23-17-34-28-6-4-5-13-35(23)28;1-13-5-6-16(20(29)27-22-25-11-14(2)31-22)10-15(13)7-8-17-12-24-19-18(26-21(23)30)4-3-9-28(17)19/h8-11,14-18,20-23H,19H2,1-7H3;3-7,10-11,16,18-19,21H,12-15,17,20H2,1-2H3;4-9,12-14,16-17,33H,3,15,18H2,1-2H3;3-6,9-12H,1-2H3,(H3,23,26,30)(H,25,27,29)
• InChIKey: NUWPKQZAOOLBSW-UHFFFAOYSA-N
• XLogP: 22.27
• TPSA: 352.54 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 27
• Rotatable Bonds: 21
• Heavy Atoms: 159
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2180.34
LogP ≤ 5	22.27
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[2-[5-[2-[3-imidazol-1-yl-5-(trifluoromethyl)phenyl]acetyl]-2-methylphenyl]ethynyl]imidazo[1,2-a]pyridin-8-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;3-[2-[8-(carbamoylamino)imidazo[1,2-a]pyridin-3-yl]ethynyl]-4-methyl-N-(5-methyl-1,3-thiazol-2-yl)benzamide;1-[6-(2-imidazo[1,2-a]pyrazin-3-ylethynyl)-2-pyridinyl]-2-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;1-[4-[2-[3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methylphenyl]-2-oxoethyl]-2-(trifluoromethyl)anilino]butan-2-one?

The IUPAC name of tert-butyl N-[3-[2-[5-[2-[3-imidazol-1-yl-5-(trifluoromethyl)phenyl]acetyl]-2-methylphenyl]ethynyl]imidazo[1,2-a]pyridin-8-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;3-[2-[8-(carbamoylamino)imidazo[1,2-a]pyridin-3-yl]ethynyl]-4-methyl-N-(5-methyl-1,3-thiazol-2-yl)benzamide;1-[6-(2-imidazo[1,2-a]pyrazin-3-ylethynyl)-2-pyridinyl]-2-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;1-[4-[2-[3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methylphenyl]-2-oxoethyl]-2-(trifluoromethyl)anilino]butan-2-one (CID 159892103) is tert-butyl N-[3-[2-[5-[2-[3-imidazol-1-yl-5-(trifluoromethyl)phenyl]acetyl]-2-methylphenyl]ethynyl]imidazo[1,2-a]pyridin-8-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;3-[2-[8-(carbamoylamino)imidazo[1,2-a]pyridin-3-yl]ethynyl]-4-methyl-N-(5-methyl-1,3-thiazol-2-yl)benzamide;1-[6-(2-imidazo[1,2-a]pyrazin-3-ylethynyl)-2-pyridinyl]-2-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;1-[4-[2-[3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methylphenyl]-2-oxoethyl]-2-(trifluoromethyl)anilino]butan-2-one.

What is the SMILES notation for tert-butyl N-[3-[2-[5-[2-[3-imidazol-1-yl-5-(trifluoromethyl)phenyl]acetyl]-2-methylphenyl]ethynyl]imidazo[1,2-a]pyridin-8-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;3-[2-[8-(carbamoylamino)imidazo[1,2-a]pyridin-3-yl]ethynyl]-4-methyl-N-(5-methyl-1,3-thiazol-2-yl)benzamide;1-[6-(2-imidazo[1,2-a]pyrazin-3-ylethynyl)-2-pyridinyl]-2-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;1-[4-[2-[3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methylphenyl]-2-oxoethyl]-2-(trifluoromethyl)anilino]butan-2-one?

The canonical SMILES for tert-butyl N-[3-[2-[5-[2-[3-imidazol-1-yl-5-(trifluoromethyl)phenyl]acetyl]-2-methylphenyl]ethynyl]imidazo[1,2-a]pyridin-8-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;3-[2-[8-(carbamoylamino)imidazo[1,2-a]pyridin-3-yl]ethynyl]-4-methyl-N-(5-methyl-1,3-thiazol-2-yl)benzamide;1-[6-(2-imidazo[1,2-a]pyrazin-3-ylethynyl)-2-pyridinyl]-2-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;1-[4-[2-[3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methylphenyl]-2-oxoethyl]-2-(trifluoromethyl)anilino]butan-2-one is CC(C)N1CCN(Cc2ccc(CC(=O)c3cccc(C#Cc4cnc5cnccn45)n3)cc2C(F)(F)F)CC1.CCC(=O)CNc1ccc(CC(=O)c2ccc(C)c(C#Cc3cnc4ccccn34)c2)cc1C(F)(F)F.Cc1ccc(C(=O)Cc2cc(-n3ccnc3)cc(C(F)(F)F)c2)cc1C#Cc1cnc2c(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)cccn12.Cc1cnc(NC(=O)c2ccc(C)c(C#Cc3cnc4c(NC(N)=O)cccn34)c2)s1.

What is the InChIKey of tert-butyl N-[3-[2-[5-[2-[3-imidazol-1-yl-5-(trifluoromethyl)phenyl]acetyl]-2-methylphenyl]ethynyl]imidazo[1,2-a]pyridin-8-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;3-[2-[8-(carbamoylamino)imidazo[1,2-a]pyridin-3-yl]ethynyl]-4-methyl-N-(5-methyl-1,3-thiazol-2-yl)benzamide;1-[6-(2-imidazo[1,2-a]pyrazin-3-ylethynyl)-2-pyridinyl]-2-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;1-[4-[2-[3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methylphenyl]-2-oxoethyl]-2-(trifluoromethyl)anilino]butan-2-one?

The InChIKey is NUWPKQZAOOLBSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H36F3N5O5.C30H29F3N6O.C29H24F3N3O2.C22H18N6O2S/c1-24-10-11-27(32(47)19-25-17-28(38(39,40)41)21-30(18-25)44-16-14-42-23-44)20-26(24)12-13-29-22-43-33-31(9-8-15-45(29)33)46(34(48)50-36(2,3)4)35(49)51-37(5,6)7;1-21(2)38-14-12-37(13-15-38)20-23-7-6-22(16-26(23)30(31,32)33)17-28(40)27-5-3-4-24(36-27)8-9-25-18-35-29-19-34-10-11-39(25)29;1-3-24(36)18-33-26-12-8-20(14-25(26)29(30,31)32)15-27(37)22-9-7-19(2)21(16-22)10-11-23-17-34-28-6-4-5-13-35(23)28;1-13-5-6-16(20(29)27-22-25-11-14(2)31-22)10-15(13)7-8-17-12-24-19-18(26-21(23)30)4-3-9-28(17)19/h8-11,14-18,20-23H,19H2,1-7H3;3-7,10-11,16,18-19,21H,12-15,17,20H2,1-2H3;4-9,12-14,16-17,33H,3,15,18H2,1-2H3;3-6,9-12H,1-2H3,(H3,23,26,30)(H,25,27,29).

What are the key properties of tert-butyl N-[3-[2-[5-[2-[3-imidazol-1-yl-5-(trifluoromethyl)phenyl]acetyl]-2-methylphenyl]ethynyl]imidazo[1,2-a]pyridin-8-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;3-[2-[8-(carbamoylamino)imidazo[1,2-a]pyridin-3-yl]ethynyl]-4-methyl-N-(5-methyl-1,3-thiazol-2-yl)benzamide;1-[6-(2-imidazo[1,2-a]pyrazin-3-ylethynyl)-2-pyridinyl]-2-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;1-[4-[2-[3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methylphenyl]-2-oxoethyl]-2-(trifluoromethyl)anilino]butan-2-one?

tert-butyl N-[3-[2-[5-[2-[3-imidazol-1-yl-5-(trifluoromethyl)phenyl]acetyl]-2-methylphenyl]ethynyl]imidazo[1,2-a]pyridin-8-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;3-[2-[8-(carbamoylamino)imidazo[1,2-a]pyridin-3-yl]ethynyl]-4-methyl-N-(5-methyl-1,3-thiazol-2-yl)benzamide;1-[6-(2-imidazo[1,2-a]pyrazin-3-ylethynyl)-2-pyridinyl]-2-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;1-[4-[2-[3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methylphenyl]-2-oxoethyl]-2-(trifluoromethyl)anilino]butan-2-one has a molecular weight of 2180.34 g/mol, XLogP of 22.27, 21 rotatable bonds, 4 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[3-[2-[5-[2-[3-imidazol-1-yl-5-(trifluoromethyl)phenyl]acetyl]-2-methylphenyl]ethynyl]imidazo[1,2-a]pyridin-8-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;3-[2-[8-(carbamoylamino)imidazo[1,2-a]pyridin-3-yl]ethynyl]-4-methyl-N-(5-methyl-1,3-thiazol-2-yl)benzamide;1-[6-(2-imidazo[1,2-a]pyrazin-3-ylethynyl)-2-pyridinyl]-2-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;1-[4-[2-[3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methylphenyl]-2-oxoethyl]-2-(trifluoromethyl)anilino]butan-2-one is sourced from PubChem (CID 159892103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).