tert-butyl 5-[2-[5-[2-[3-imidazol-1-yl-5-(trifluoromethyl)phenyl]acetyl]-2-methylphenyl]ethynyl]-3,4-dihydro-2H-1,7-naphthyridine-1-carboxylate;2-[3-imidazol-1-yl-5-(trifluoromethyl)phenyl]-1-[4-methyl-3-[2-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]ethynyl]phenyl]ethanone;N-[4-[2-[2-methyl-5-[2-[4-(trifluoromethyl)-2-pyridinyl]acetyl]phenyl]ethynyl]isoquinolin-8-yl]acetamide

C93H78F9N11O6 — CID 158238411

About tert-butyl 5-[2-[5-[2-[3-imidazol-1-yl-5-(trifluoromethyl)phenyl]acetyl]-2-methylphenyl]ethynyl]-3,4-dihydro-2H-1,7-naphthyridine-1-carboxylate;2-[3-imidazol-1-yl-5-(trifluoromethyl)phenyl]-1-[4-methyl-3-[2-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]ethynyl]phenyl]ethanone;N-[4-[2-[2-methyl-5-[2-[4-(trifluoromethyl)-2-pyridinyl]acetyl]phenyl]ethynyl]isoquinolin-8-yl]acetamide

tert-butyl 5-[2-[5-[2-[3-imidazol-1-yl-5-(trifluoromethyl)phenyl]acetyl]-2-methylphenyl]ethynyl]-3,4-dihydro-2H-1,7-naphthyridine-1-carboxylate;2-[3-imidazol-1-yl-5-(trifluoromethyl)phenyl]-1-[4-methyl-3-[2-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]ethynyl]phenyl]ethanone;N-[4-[2-[2-methyl-5-[2-[4-(trifluoromethyl)-2-pyridinyl]acetyl]phenyl]ethynyl]isoquinolin-8-yl]acetamide (PubChem CID 158238411) has the molecular formula C93H78F9N11O6 and a molecular weight of 1616.70 g/mol. Its IUPAC name is tert-butyl 5-[2-[5-[2-[3-imidazol-1-yl-5-(trifluoromethyl)phenyl]acetyl]-2-methylphenyl]ethynyl]-3,4-dihydro-2H-1,7-naphthyridine-1-carboxylate;2-[3-imidazol-1-yl-5-(trifluoromethyl)phenyl]-1-[4-methyl-3-[2-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]ethynyl]phenyl]ethanone;N-[4-[2-[2-methyl-5-[2-[4-(trifluoromethyl)-2-pyridinyl]acetyl]phenyl]ethynyl]isoquinolin-8-yl]acetamide.

Molecular Properties

• Compound Name: tert-butyl 5-[2-[5-[2-[3-imidazol-1-yl-5-(trifluoromethyl)phenyl]acetyl]-2-methylphenyl]ethynyl]-3,4-dihydro-2H-1,7-naphthyridine-1-carboxylate;2-[3-imidazol-1-yl-5-(trifluoromethyl)phenyl]-1-[4-methyl-3-[2-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]ethynyl]phenyl]ethanone;N-[4-[2-[2-methyl-5-[2-[4-(trifluoromethyl)-2-pyridinyl]acetyl]phenyl]ethynyl]isoquinolin-8-yl]acetamide
• PubChem CID: 158238411
• Molecular Formula: C93H78F9N11O6
• Molecular Weight: 1616.70 g/mol
• Exact Mass: 1615.60
• IUPAC Name: tert-butyl 5-[2-[5-[2-[3-imidazol-1-yl-5-(trifluoromethyl)phenyl]acetyl]-2-methylphenyl]ethynyl]-3,4-dihydro-2H-1,7-naphthyridine-1-carboxylate;2-[3-imidazol-1-yl-5-(trifluoromethyl)phenyl]-1-[4-methyl-3-[2-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]ethynyl]phenyl]ethanone;N-[4-[2-[2-methyl-5-[2-[4-(trifluoromethyl)-2-pyridinyl]acetyl]phenyl]ethynyl]isoquinolin-8-yl]acetamide
• SMILES: CC(=O)Nc1cccc2c(C#Cc3cc(C(=O)Cc4cc(C(F)(F)F)ccn4)ccc3C)cncc12.Cc1ccc(C(=O)Cc2cc(-n3ccnc3)cc(C(F)(F)F)c2)cc1C#Cc1cncc(CN2CCCC2)c1.Cc1ccc(C(=O)Cc2cc(-n3ccnc3)cc(C(F)(F)F)c2)cc1C#Cc1cncc2c1CCCN2C(=O)OC(C)(C)C
• InChI: InChI=1S/C34H31F3N4O3.C31H27F3N4O.C28H20F3N3O2/c1-22-7-8-25(31(42)16-23-14-27(34(35,36)37)18-28(15-23)40-13-11-38-21-40)17-24(22)9-10-26-19-39-20-30-29(26)6-5-12-41(30)32(43)44-33(2,3)4;1-22-4-6-27(16-26(22)7-5-23-12-25(19-36-18-23)20-37-9-2-3-10-37)30(39)15-24-13-28(31(32,33)34)17-29(14-24)38-11-8-35-21-38;1-17-6-7-20(27(36)14-23-13-22(10-11-33-23)28(29,30)31)12-19(17)8-9-21-15-32-16-25-24(21)4-3-5-26(25)34-18(2)35/h7-8,11,13-15,17-21H,5-6,12,16H2,1-4H3;4,6,8,11-14,16-19,21H,2-3,9-10,15,20H2,1H3;3-7,10-13,15-16H,14H2,1-2H3,(H,34,35)
• InChIKey: GFGFDTZFAQTFGR-UHFFFAOYSA-N
• XLogP: 18.86
• TPSA: 200.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 15
• Rotatable Bonds: 14
• Heavy Atoms: 119
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1616.70
LogP ≤ 5	18.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[2-[5-[2-[3-imidazol-1-yl-5-(trifluoromethyl)phenyl]acetyl]-2-methylphenyl]ethynyl]-3,4-dihydro-2H-1,7-naphthyridine-1-carboxylate;2-[3-imidazol-1-yl-5-(trifluoromethyl)phenyl]-1-[4-methyl-3-[2-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]ethynyl]phenyl]ethanone;N-[4-[2-[2-methyl-5-[2-[4-(trifluoromethyl)-2-pyridinyl]acetyl]phenyl]ethynyl]isoquinolin-8-yl]acetamide?

The IUPAC name of tert-butyl 5-[2-[5-[2-[3-imidazol-1-yl-5-(trifluoromethyl)phenyl]acetyl]-2-methylphenyl]ethynyl]-3,4-dihydro-2H-1,7-naphthyridine-1-carboxylate;2-[3-imidazol-1-yl-5-(trifluoromethyl)phenyl]-1-[4-methyl-3-[2-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]ethynyl]phenyl]ethanone;N-[4-[2-[2-methyl-5-[2-[4-(trifluoromethyl)-2-pyridinyl]acetyl]phenyl]ethynyl]isoquinolin-8-yl]acetamide (CID 158238411) is tert-butyl 5-[2-[5-[2-[3-imidazol-1-yl-5-(trifluoromethyl)phenyl]acetyl]-2-methylphenyl]ethynyl]-3,4-dihydro-2H-1,7-naphthyridine-1-carboxylate;2-[3-imidazol-1-yl-5-(trifluoromethyl)phenyl]-1-[4-methyl-3-[2-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]ethynyl]phenyl]ethanone;N-[4-[2-[2-methyl-5-[2-[4-(trifluoromethyl)-2-pyridinyl]acetyl]phenyl]ethynyl]isoquinolin-8-yl]acetamide.

What is the SMILES notation for tert-butyl 5-[2-[5-[2-[3-imidazol-1-yl-5-(trifluoromethyl)phenyl]acetyl]-2-methylphenyl]ethynyl]-3,4-dihydro-2H-1,7-naphthyridine-1-carboxylate;2-[3-imidazol-1-yl-5-(trifluoromethyl)phenyl]-1-[4-methyl-3-[2-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]ethynyl]phenyl]ethanone;N-[4-[2-[2-methyl-5-[2-[4-(trifluoromethyl)-2-pyridinyl]acetyl]phenyl]ethynyl]isoquinolin-8-yl]acetamide?

The canonical SMILES for tert-butyl 5-[2-[5-[2-[3-imidazol-1-yl-5-(trifluoromethyl)phenyl]acetyl]-2-methylphenyl]ethynyl]-3,4-dihydro-2H-1,7-naphthyridine-1-carboxylate;2-[3-imidazol-1-yl-5-(trifluoromethyl)phenyl]-1-[4-methyl-3-[2-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]ethynyl]phenyl]ethanone;N-[4-[2-[2-methyl-5-[2-[4-(trifluoromethyl)-2-pyridinyl]acetyl]phenyl]ethynyl]isoquinolin-8-yl]acetamide is CC(=O)Nc1cccc2c(C#Cc3cc(C(=O)Cc4cc(C(F)(F)F)ccn4)ccc3C)cncc12.Cc1ccc(C(=O)Cc2cc(-n3ccnc3)cc(C(F)(F)F)c2)cc1C#Cc1cncc(CN2CCCC2)c1.Cc1ccc(C(=O)Cc2cc(-n3ccnc3)cc(C(F)(F)F)c2)cc1C#Cc1cncc2c1CCCN2C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl 5-[2-[5-[2-[3-imidazol-1-yl-5-(trifluoromethyl)phenyl]acetyl]-2-methylphenyl]ethynyl]-3,4-dihydro-2H-1,7-naphthyridine-1-carboxylate;2-[3-imidazol-1-yl-5-(trifluoromethyl)phenyl]-1-[4-methyl-3-[2-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]ethynyl]phenyl]ethanone;N-[4-[2-[2-methyl-5-[2-[4-(trifluoromethyl)-2-pyridinyl]acetyl]phenyl]ethynyl]isoquinolin-8-yl]acetamide?

The InChIKey is GFGFDTZFAQTFGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31F3N4O3.C31H27F3N4O.C28H20F3N3O2/c1-22-7-8-25(31(42)16-23-14-27(34(35,36)37)18-28(15-23)40-13-11-38-21-40)17-24(22)9-10-26-19-39-20-30-29(26)6-5-12-41(30)32(43)44-33(2,3)4;1-22-4-6-27(16-26(22)7-5-23-12-25(19-36-18-23)20-37-9-2-3-10-37)30(39)15-24-13-28(31(32,33)34)17-29(14-24)38-11-8-35-21-38;1-17-6-7-20(27(36)14-23-13-22(10-11-33-23)28(29,30)31)12-19(17)8-9-21-15-32-16-25-24(21)4-3-5-26(25)34-18(2)35/h7-8,11,13-15,17-21H,5-6,12,16H2,1-4H3;4,6,8,11-14,16-19,21H,2-3,9-10,15,20H2,1H3;3-7,10-13,15-16H,14H2,1-2H3,(H,34,35).

What are the key properties of tert-butyl 5-[2-[5-[2-[3-imidazol-1-yl-5-(trifluoromethyl)phenyl]acetyl]-2-methylphenyl]ethynyl]-3,4-dihydro-2H-1,7-naphthyridine-1-carboxylate;2-[3-imidazol-1-yl-5-(trifluoromethyl)phenyl]-1-[4-methyl-3-[2-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]ethynyl]phenyl]ethanone;N-[4-[2-[2-methyl-5-[2-[4-(trifluoromethyl)-2-pyridinyl]acetyl]phenyl]ethynyl]isoquinolin-8-yl]acetamide?

tert-butyl 5-[2-[5-[2-[3-imidazol-1-yl-5-(trifluoromethyl)phenyl]acetyl]-2-methylphenyl]ethynyl]-3,4-dihydro-2H-1,7-naphthyridine-1-carboxylate;2-[3-imidazol-1-yl-5-(trifluoromethyl)phenyl]-1-[4-methyl-3-[2-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]ethynyl]phenyl]ethanone;N-[4-[2-[2-methyl-5-[2-[4-(trifluoromethyl)-2-pyridinyl]acetyl]phenyl]ethynyl]isoquinolin-8-yl]acetamide has a molecular weight of 1616.70 g/mol, XLogP of 18.86, 14 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 5-[2-[5-[2-[3-imidazol-1-yl-5-(trifluoromethyl)phenyl]acetyl]-2-methylphenyl]ethynyl]-3,4-dihydro-2H-1,7-naphthyridine-1-carboxylate;2-[3-imidazol-1-yl-5-(trifluoromethyl)phenyl]-1-[4-methyl-3-[2-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]ethynyl]phenyl]ethanone;N-[4-[2-[2-methyl-5-[2-[4-(trifluoromethyl)-2-pyridinyl]acetyl]phenyl]ethynyl]isoquinolin-8-yl]acetamide is sourced from PubChem (CID 158238411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).