5-[2-[5-[[3-imidazol-1-yl-5-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]ethynyl]-1-methylimidazole-2-carboxamide;N-methyl-4-[2-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]ethynyl]pyrazole-1-carboxamide

C53H48F6N12O4 — CID 159261182

About 5-[2-[5-[[3-imidazol-1-yl-5-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]ethynyl]-1-methylimidazole-2-carboxamide;N-methyl-4-[2-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]ethynyl]pyrazole-1-carboxamide

5-[2-[5-[[3-imidazol-1-yl-5-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]ethynyl]-1-methylimidazole-2-carboxamide;N-methyl-4-[2-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]ethynyl]pyrazole-1-carboxamide (PubChem CID 159261182) has the molecular formula C53H48F6N12O4 and a molecular weight of 1031.03 g/mol. Its IUPAC name is 5-[2-[5-[[3-imidazol-1-yl-5-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]ethynyl]-1-methylimidazole-2-carboxamide;N-methyl-4-[2-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]ethynyl]pyrazole-1-carboxamide.

Molecular Properties

• Compound Name: 5-[2-[5-[[3-imidazol-1-yl-5-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]ethynyl]-1-methylimidazole-2-carboxamide;N-methyl-4-[2-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]ethynyl]pyrazole-1-carboxamide
• PubChem CID: 159261182
• Molecular Formula: C53H48F6N12O4
• Molecular Weight: 1031.03 g/mol
• Exact Mass: 1030.38
• IUPAC Name: 5-[2-[5-[[3-imidazol-1-yl-5-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]ethynyl]-1-methylimidazole-2-carboxamide;N-methyl-4-[2-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]ethynyl]pyrazole-1-carboxamide
• SMILES: CNC(=O)n1cc(C#Cc2cc(C(=O)Nc3ccc(CN4CCN(C)CC4)c(C(F)(F)F)c3)ccc2C)cn1.Cc1ccc(C(=O)Nc2cc(-n3ccnc3)cc(C(F)(F)F)c2)cc1C#Cc1cnc(C(N)=O)n1C
• InChI: InChI=1S/C28H29F3N6O2.C25H19F3N6O2/c1-19-4-6-22(14-21(19)7-5-20-16-33-37(17-20)27(39)32-2)26(38)34-24-9-8-23(25(15-24)28(29,30)31)18-36-12-10-35(3)11-13-36;1-15-3-4-17(9-16(15)5-6-20-13-31-23(22(29)35)33(20)2)24(36)32-19-10-18(25(26,27)28)11-21(12-19)34-8-7-30-14-34/h4,6,8-9,14-17H,10-13,18H2,1-3H3,(H,32,39)(H,34,38);3-4,7-14H,1-2H3,(H2,29,35)(H,32,36)
• InChIKey: KWNJKIYWFVRRIU-UHFFFAOYSA-N
• XLogP: 7.48
• TPSA: 190.33 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1031.03
LogP ≤ 5	7.48
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[2-[5-[[3-imidazol-1-yl-5-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]ethynyl]-1-methylimidazole-2-carboxamide;N-methyl-4-[2-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]ethynyl]pyrazole-1-carboxamide?

The IUPAC name of 5-[2-[5-[[3-imidazol-1-yl-5-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]ethynyl]-1-methylimidazole-2-carboxamide;N-methyl-4-[2-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]ethynyl]pyrazole-1-carboxamide (CID 159261182) is 5-[2-[5-[[3-imidazol-1-yl-5-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]ethynyl]-1-methylimidazole-2-carboxamide;N-methyl-4-[2-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]ethynyl]pyrazole-1-carboxamide.

What is the SMILES notation for 5-[2-[5-[[3-imidazol-1-yl-5-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]ethynyl]-1-methylimidazole-2-carboxamide;N-methyl-4-[2-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]ethynyl]pyrazole-1-carboxamide?

The canonical SMILES for 5-[2-[5-[[3-imidazol-1-yl-5-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]ethynyl]-1-methylimidazole-2-carboxamide;N-methyl-4-[2-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]ethynyl]pyrazole-1-carboxamide is CNC(=O)n1cc(C#Cc2cc(C(=O)Nc3ccc(CN4CCN(C)CC4)c(C(F)(F)F)c3)ccc2C)cn1.Cc1ccc(C(=O)Nc2cc(-n3ccnc3)cc(C(F)(F)F)c2)cc1C#Cc1cnc(C(N)=O)n1C.

What is the InChIKey of 5-[2-[5-[[3-imidazol-1-yl-5-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]ethynyl]-1-methylimidazole-2-carboxamide;N-methyl-4-[2-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]ethynyl]pyrazole-1-carboxamide?

The InChIKey is KWNJKIYWFVRRIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F3N6O2.C25H19F3N6O2/c1-19-4-6-22(14-21(19)7-5-20-16-33-37(17-20)27(39)32-2)26(38)34-24-9-8-23(25(15-24)28(29,30)31)18-36-12-10-35(3)11-13-36;1-15-3-4-17(9-16(15)5-6-20-13-31-23(22(29)35)33(20)2)24(36)32-19-10-18(25(26,27)28)11-21(12-19)34-8-7-30-14-34/h4,6,8-9,14-17H,10-13,18H2,1-3H3,(H,32,39)(H,34,38);3-4,7-14H,1-2H3,(H2,29,35)(H,32,36).

What are the key properties of 5-[2-[5-[[3-imidazol-1-yl-5-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]ethynyl]-1-methylimidazole-2-carboxamide;N-methyl-4-[2-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]ethynyl]pyrazole-1-carboxamide?

5-[2-[5-[[3-imidazol-1-yl-5-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]ethynyl]-1-methylimidazole-2-carboxamide;N-methyl-4-[2-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]ethynyl]pyrazole-1-carboxamide has a molecular weight of 1031.03 g/mol, XLogP of 7.48, 8 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[5-[[3-imidazol-1-yl-5-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]ethynyl]-1-methylimidazole-2-carboxamide;N-methyl-4-[2-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]ethynyl]pyrazole-1-carboxamide is sourced from PubChem (CID 159261182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).