4-[(2,6-dichlorobenzoyl)amino]-N-[4-[[4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzoyl]amino]phenyl]-1H-pyrazole-3-carboxamide;2,2,2-trifluoroacetic acid

C32H28Cl2F3N7O6 — CID 155562110

About 4-[(2,6-dichlorobenzoyl)amino]-N-[4-[[4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzoyl]amino]phenyl]-1H-pyrazole-3-carboxamide;2,2,2-trifluoroacetic acid

4-[(2,6-dichlorobenzoyl)amino]-N-[4-[[4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzoyl]amino]phenyl]-1H-pyrazole-3-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 155562110) has the molecular formula C32H28Cl2F3N7O6 and a molecular weight of 734.52 g/mol. Its IUPAC name is 4-[(2,6-dichlorobenzoyl)amino]-N-[4-[[4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzoyl]amino]phenyl]-1H-pyrazole-3-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 4-[(2,6-dichlorobenzoyl)amino]-N-[4-[[4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzoyl]amino]phenyl]-1H-pyrazole-3-carboxamide;2,2,2-trifluoroacetic acid
• PubChem CID: 155562110
• Molecular Formula: C32H28Cl2F3N7O6
• Molecular Weight: 734.52 g/mol
• Exact Mass: 733.14
• IUPAC Name: 4-[(2,6-dichlorobenzoyl)amino]-N-[4-[[4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzoyl]amino]phenyl]-1H-pyrazole-3-carboxamide;2,2,2-trifluoroacetic acid
• SMILES: CN(C)C/C=C/C(=O)Nc1ccc(C(=O)Nc2ccc(NC(=O)c3n[nH]cc3NC(=O)c3c(Cl)cccc3Cl)cc2)cc1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C30H27Cl2N7O4.C2HF3O2/c1-39(2)16-4-7-25(40)34-19-10-8-18(9-11-19)28(41)35-20-12-14-21(15-13-20)36-30(43)27-24(17-33-38-27)37-29(42)26-22(31)5-3-6-23(26)32;3-2(4,5)1(6)7/h3-15,17H,16H2,1-2H3,(H,33,38)(H,34,40)(H,35,41)(H,36,43)(H,37,42);(H,6,7)/b7-4+
• InChIKey: NOTZURHXMDETAL-KQGICBIGSA-N
• XLogP: 6.16
• TPSA: 185.62 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	734.52
LogP ≤ 5	6.16
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(2,6-dichlorobenzoyl)amino]-N-[4-[[4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzoyl]amino]phenyl]-1H-pyrazole-3-carboxamide;2,2,2-trifluoroacetic acid?

The IUPAC name of 4-[(2,6-dichlorobenzoyl)amino]-N-[4-[[4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzoyl]amino]phenyl]-1H-pyrazole-3-carboxamide;2,2,2-trifluoroacetic acid (CID 155562110) is 4-[(2,6-dichlorobenzoyl)amino]-N-[4-[[4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzoyl]amino]phenyl]-1H-pyrazole-3-carboxamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 4-[(2,6-dichlorobenzoyl)amino]-N-[4-[[4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzoyl]amino]phenyl]-1H-pyrazole-3-carboxamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for 4-[(2,6-dichlorobenzoyl)amino]-N-[4-[[4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzoyl]amino]phenyl]-1H-pyrazole-3-carboxamide;2,2,2-trifluoroacetic acid is CN(C)C/C=C/C(=O)Nc1ccc(C(=O)Nc2ccc(NC(=O)c3n[nH]cc3NC(=O)c3c(Cl)cccc3Cl)cc2)cc1.O=C(O)C(F)(F)F.

What is the InChIKey of 4-[(2,6-dichlorobenzoyl)amino]-N-[4-[[4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzoyl]amino]phenyl]-1H-pyrazole-3-carboxamide;2,2,2-trifluoroacetic acid?

The InChIKey is NOTZURHXMDETAL-KQGICBIGSA-N. The full InChI is InChI=1S/C30H27Cl2N7O4.C2HF3O2/c1-39(2)16-4-7-25(40)34-19-10-8-18(9-11-19)28(41)35-20-12-14-21(15-13-20)36-30(43)27-24(17-33-38-27)37-29(42)26-22(31)5-3-6-23(26)32;3-2(4,5)1(6)7/h3-15,17H,16H2,1-2H3,(H,33,38)(H,34,40)(H,35,41)(H,36,43)(H,37,42);(H,6,7)/b7-4+;.

What are the key properties of 4-[(2,6-dichlorobenzoyl)amino]-N-[4-[[4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzoyl]amino]phenyl]-1H-pyrazole-3-carboxamide;2,2,2-trifluoroacetic acid?

4-[(2,6-dichlorobenzoyl)amino]-N-[4-[[4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzoyl]amino]phenyl]-1H-pyrazole-3-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 734.52 g/mol, XLogP of 6.16, 10 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2,6-dichlorobenzoyl)amino]-N-[4-[[4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzoyl]amino]phenyl]-1H-pyrazole-3-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155562110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).