N-[3-[2-[2-(2-amino-2-oxoethyl)-1,3-thiazol-5-yl]ethynyl]-4-methylphenyl]-3-fluoro-5-[4-(pyrrolidin-1-ylmethyl)imidazol-1-yl]benzamide;N-cyclopropyl-5-[2-[5-[2-[3-[2-[(dimethylamino)methyl]imidazol-1-yl]-5-(trifluoromethyl)phenyl]acetyl]-2-methylphenyl]ethynyl]-1-methylimidazole-2-carboxamide;4-[2-[5-[2-[3-imidazol-1-yl-5-(trifluoromethyl)phenyl]acetyl]-2-methylphenyl]ethynyl]-N-methylpyrazole-1-carboxamide

C87H78F7N17O6S — CID 159488242

About N-[3-[2-[2-(2-amino-2-oxoethyl)-1,3-thiazol-5-yl]ethynyl]-4-methylphenyl]-3-fluoro-5-[4-(pyrrolidin-1-ylmethyl)imidazol-1-yl]benzamide;N-cyclopropyl-5-[2-[5-[2-[3-[2-[(dimethylamino)methyl]imidazol-1-yl]-5-(trifluoromethyl)phenyl]acetyl]-2-methylphenyl]ethynyl]-1-methylimidazole-2-carboxamide;4-[2-[5-[2-[3-imidazol-1-yl-5-(trifluoromethyl)phenyl]acetyl]-2-methylphenyl]ethynyl]-N-methylpyrazole-1-carboxamide

N-[3-[2-[2-(2-amino-2-oxoethyl)-1,3-thiazol-5-yl]ethynyl]-4-methylphenyl]-3-fluoro-5-[4-(pyrrolidin-1-ylmethyl)imidazol-1-yl]benzamide;N-cyclopropyl-5-[2-[5-[2-[3-[2-[(dimethylamino)methyl]imidazol-1-yl]-5-(trifluoromethyl)phenyl]acetyl]-2-methylphenyl]ethynyl]-1-methylimidazole-2-carboxamide;4-[2-[5-[2-[3-imidazol-1-yl-5-(trifluoromethyl)phenyl]acetyl]-2-methylphenyl]ethynyl]-N-methylpyrazole-1-carboxamide (PubChem CID 159488242) has the molecular formula C87H78F7N17O6S and a molecular weight of 1622.75 g/mol. Its IUPAC name is N-[3-[2-[2-(2-amino-2-oxoethyl)-1,3-thiazol-5-yl]ethynyl]-4-methylphenyl]-3-fluoro-5-[4-(pyrrolidin-1-ylmethyl)imidazol-1-yl]benzamide;N-cyclopropyl-5-[2-[5-[2-[3-[2-[(dimethylamino)methyl]imidazol-1-yl]-5-(trifluoromethyl)phenyl]acetyl]-2-methylphenyl]ethynyl]-1-methylimidazole-2-carboxamide;4-[2-[5-[2-[3-imidazol-1-yl-5-(trifluoromethyl)phenyl]acetyl]-2-methylphenyl]ethynyl]-N-methylpyrazole-1-carboxamide.

Molecular Properties

• Compound Name: N-[3-[2-[2-(2-amino-2-oxoethyl)-1,3-thiazol-5-yl]ethynyl]-4-methylphenyl]-3-fluoro-5-[4-(pyrrolidin-1-ylmethyl)imidazol-1-yl]benzamide;N-cyclopropyl-5-[2-[5-[2-[3-[2-[(dimethylamino)methyl]imidazol-1-yl]-5-(trifluoromethyl)phenyl]acetyl]-2-methylphenyl]ethynyl]-1-methylimidazole-2-carboxamide;4-[2-[5-[2-[3-imidazol-1-yl-5-(trifluoromethyl)phenyl]acetyl]-2-methylphenyl]ethynyl]-N-methylpyrazole-1-carboxamide
• PubChem CID: 159488242
• Molecular Formula: C87H78F7N17O6S
• Molecular Weight: 1622.75 g/mol
• Exact Mass: 1621.59
• IUPAC Name: N-[3-[2-[2-(2-amino-2-oxoethyl)-1,3-thiazol-5-yl]ethynyl]-4-methylphenyl]-3-fluoro-5-[4-(pyrrolidin-1-ylmethyl)imidazol-1-yl]benzamide;N-cyclopropyl-5-[2-[5-[2-[3-[2-[(dimethylamino)methyl]imidazol-1-yl]-5-(trifluoromethyl)phenyl]acetyl]-2-methylphenyl]ethynyl]-1-methylimidazole-2-carboxamide;4-[2-[5-[2-[3-imidazol-1-yl-5-(trifluoromethyl)phenyl]acetyl]-2-methylphenyl]ethynyl]-N-methylpyrazole-1-carboxamide
• SMILES: CNC(=O)n1cc(C#Cc2cc(C(=O)Cc3cc(-n4ccnc4)cc(C(F)(F)F)c3)ccc2C)cn1.Cc1ccc(C(=O)Cc2cc(-n3ccnc3CN(C)C)cc(C(F)(F)F)c2)cc1C#Cc1cnc(C(=O)NC2CC2)n1C.Cc1ccc(NC(=O)c2cc(F)cc(-n3cnc(CN4CCCC4)c3)c2)cc1C#Cc1cnc(CC(N)=O)s1
• InChI: InChI=1S/C32H31F3N6O2.C29H27FN6O2S.C26H20F3N5O2/c1-20-5-6-23(16-22(20)7-10-26-18-37-30(40(26)4)31(43)38-25-8-9-25)28(42)15-21-13-24(32(33,34)35)17-27(14-21)41-12-11-36-29(41)19-39(2)3;1-19-4-6-23(11-20(19)5-7-26-15-32-28(39-26)14-27(31)37)34-29(38)21-10-22(30)13-25(12-21)36-17-24(33-18-36)16-35-8-2-3-9-35;1-17-3-5-21(12-20(17)6-4-18-14-32-34(15-18)25(36)30-2)24(35)11-19-9-22(26(27,28)29)13-23(10-19)33-8-7-31-16-33/h5-6,11-14,16-18,25H,8-9,15,19H2,1-4H3,(H,38,43);4,6,10-13,15,17-18H,2-3,8-9,14,16H2,1H3,(H2,31,37)(H,34,38);3,5,7-10,12-16H,11H2,1-2H3,(H,30,36)
• InChIKey: LXVUMKOMMSRFIK-UHFFFAOYSA-N
• XLogP: 13.17
• TPSA: 273.00 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 20
• Rotatable Bonds: 19
• Heavy Atoms: 118
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1622.75
LogP ≤ 5	13.17
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[2-(2-amino-2-oxoethyl)-1,3-thiazol-5-yl]ethynyl]-4-methylphenyl]-3-fluoro-5-[4-(pyrrolidin-1-ylmethyl)imidazol-1-yl]benzamide;N-cyclopropyl-5-[2-[5-[2-[3-[2-[(dimethylamino)methyl]imidazol-1-yl]-5-(trifluoromethyl)phenyl]acetyl]-2-methylphenyl]ethynyl]-1-methylimidazole-2-carboxamide;4-[2-[5-[2-[3-imidazol-1-yl-5-(trifluoromethyl)phenyl]acetyl]-2-methylphenyl]ethynyl]-N-methylpyrazole-1-carboxamide?

The IUPAC name of N-[3-[2-[2-(2-amino-2-oxoethyl)-1,3-thiazol-5-yl]ethynyl]-4-methylphenyl]-3-fluoro-5-[4-(pyrrolidin-1-ylmethyl)imidazol-1-yl]benzamide;N-cyclopropyl-5-[2-[5-[2-[3-[2-[(dimethylamino)methyl]imidazol-1-yl]-5-(trifluoromethyl)phenyl]acetyl]-2-methylphenyl]ethynyl]-1-methylimidazole-2-carboxamide;4-[2-[5-[2-[3-imidazol-1-yl-5-(trifluoromethyl)phenyl]acetyl]-2-methylphenyl]ethynyl]-N-methylpyrazole-1-carboxamide (CID 159488242) is N-[3-[2-[2-(2-amino-2-oxoethyl)-1,3-thiazol-5-yl]ethynyl]-4-methylphenyl]-3-fluoro-5-[4-(pyrrolidin-1-ylmethyl)imidazol-1-yl]benzamide;N-cyclopropyl-5-[2-[5-[2-[3-[2-[(dimethylamino)methyl]imidazol-1-yl]-5-(trifluoromethyl)phenyl]acetyl]-2-methylphenyl]ethynyl]-1-methylimidazole-2-carboxamide;4-[2-[5-[2-[3-imidazol-1-yl-5-(trifluoromethyl)phenyl]acetyl]-2-methylphenyl]ethynyl]-N-methylpyrazole-1-carboxamide.

What is the SMILES notation for N-[3-[2-[2-(2-amino-2-oxoethyl)-1,3-thiazol-5-yl]ethynyl]-4-methylphenyl]-3-fluoro-5-[4-(pyrrolidin-1-ylmethyl)imidazol-1-yl]benzamide;N-cyclopropyl-5-[2-[5-[2-[3-[2-[(dimethylamino)methyl]imidazol-1-yl]-5-(trifluoromethyl)phenyl]acetyl]-2-methylphenyl]ethynyl]-1-methylimidazole-2-carboxamide;4-[2-[5-[2-[3-imidazol-1-yl-5-(trifluoromethyl)phenyl]acetyl]-2-methylphenyl]ethynyl]-N-methylpyrazole-1-carboxamide?

The canonical SMILES for N-[3-[2-[2-(2-amino-2-oxoethyl)-1,3-thiazol-5-yl]ethynyl]-4-methylphenyl]-3-fluoro-5-[4-(pyrrolidin-1-ylmethyl)imidazol-1-yl]benzamide;N-cyclopropyl-5-[2-[5-[2-[3-[2-[(dimethylamino)methyl]imidazol-1-yl]-5-(trifluoromethyl)phenyl]acetyl]-2-methylphenyl]ethynyl]-1-methylimidazole-2-carboxamide;4-[2-[5-[2-[3-imidazol-1-yl-5-(trifluoromethyl)phenyl]acetyl]-2-methylphenyl]ethynyl]-N-methylpyrazole-1-carboxamide is CNC(=O)n1cc(C#Cc2cc(C(=O)Cc3cc(-n4ccnc4)cc(C(F)(F)F)c3)ccc2C)cn1.Cc1ccc(C(=O)Cc2cc(-n3ccnc3CN(C)C)cc(C(F)(F)F)c2)cc1C#Cc1cnc(C(=O)NC2CC2)n1C.Cc1ccc(NC(=O)c2cc(F)cc(-n3cnc(CN4CCCC4)c3)c2)cc1C#Cc1cnc(CC(N)=O)s1.

What is the InChIKey of N-[3-[2-[2-(2-amino-2-oxoethyl)-1,3-thiazol-5-yl]ethynyl]-4-methylphenyl]-3-fluoro-5-[4-(pyrrolidin-1-ylmethyl)imidazol-1-yl]benzamide;N-cyclopropyl-5-[2-[5-[2-[3-[2-[(dimethylamino)methyl]imidazol-1-yl]-5-(trifluoromethyl)phenyl]acetyl]-2-methylphenyl]ethynyl]-1-methylimidazole-2-carboxamide;4-[2-[5-[2-[3-imidazol-1-yl-5-(trifluoromethyl)phenyl]acetyl]-2-methylphenyl]ethynyl]-N-methylpyrazole-1-carboxamide?

The InChIKey is LXVUMKOMMSRFIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31F3N6O2.C29H27FN6O2S.C26H20F3N5O2/c1-20-5-6-23(16-22(20)7-10-26-18-37-30(40(26)4)31(43)38-25-8-9-25)28(42)15-21-13-24(32(33,34)35)17-27(14-21)41-12-11-36-29(41)19-39(2)3;1-19-4-6-23(11-20(19)5-7-26-15-32-28(39-26)14-27(31)37)34-29(38)21-10-22(30)13-25(12-21)36-17-24(33-18-36)16-35-8-2-3-9-35;1-17-3-5-21(12-20(17)6-4-18-14-32-34(15-18)25(36)30-2)24(35)11-19-9-22(26(27,28)29)13-23(10-19)33-8-7-31-16-33/h5-6,11-14,16-18,25H,8-9,15,19H2,1-4H3,(H,38,43);4,6,10-13,15,17-18H,2-3,8-9,14,16H2,1H3,(H2,31,37)(H,34,38);3,5,7-10,12-16H,11H2,1-2H3,(H,30,36).

What are the key properties of N-[3-[2-[2-(2-amino-2-oxoethyl)-1,3-thiazol-5-yl]ethynyl]-4-methylphenyl]-3-fluoro-5-[4-(pyrrolidin-1-ylmethyl)imidazol-1-yl]benzamide;N-cyclopropyl-5-[2-[5-[2-[3-[2-[(dimethylamino)methyl]imidazol-1-yl]-5-(trifluoromethyl)phenyl]acetyl]-2-methylphenyl]ethynyl]-1-methylimidazole-2-carboxamide;4-[2-[5-[2-[3-imidazol-1-yl-5-(trifluoromethyl)phenyl]acetyl]-2-methylphenyl]ethynyl]-N-methylpyrazole-1-carboxamide?

N-[3-[2-[2-(2-amino-2-oxoethyl)-1,3-thiazol-5-yl]ethynyl]-4-methylphenyl]-3-fluoro-5-[4-(pyrrolidin-1-ylmethyl)imidazol-1-yl]benzamide;N-cyclopropyl-5-[2-[5-[2-[3-[2-[(dimethylamino)methyl]imidazol-1-yl]-5-(trifluoromethyl)phenyl]acetyl]-2-methylphenyl]ethynyl]-1-methylimidazole-2-carboxamide;4-[2-[5-[2-[3-imidazol-1-yl-5-(trifluoromethyl)phenyl]acetyl]-2-methylphenyl]ethynyl]-N-methylpyrazole-1-carboxamide has a molecular weight of 1622.75 g/mol, XLogP of 13.17, 19 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[2-[2-(2-amino-2-oxoethyl)-1,3-thiazol-5-yl]ethynyl]-4-methylphenyl]-3-fluoro-5-[4-(pyrrolidin-1-ylmethyl)imidazol-1-yl]benzamide;N-cyclopropyl-5-[2-[5-[2-[3-[2-[(dimethylamino)methyl]imidazol-1-yl]-5-(trifluoromethyl)phenyl]acetyl]-2-methylphenyl]ethynyl]-1-methylimidazole-2-carboxamide;4-[2-[5-[2-[3-imidazol-1-yl-5-(trifluoromethyl)phenyl]acetyl]-2-methylphenyl]ethynyl]-N-methylpyrazole-1-carboxamide is sourced from PubChem (CID 159488242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).