4-[(2,6-dichlorobenzoyl)amino]-N-[1-[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]sulfonylpiperidin-4-yl]-5-methyl-1H-pyrazole-3-carboxamide;2,2,2-trifluoroacetic acid

C31H34Cl2F3N7O7S — CID 155541016

About 4-[(2,6-dichlorobenzoyl)amino]-N-[1-[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]sulfonylpiperidin-4-yl]-5-methyl-1H-pyrazole-3-carboxamide;2,2,2-trifluoroacetic acid

4-[(2,6-dichlorobenzoyl)amino]-N-[1-[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]sulfonylpiperidin-4-yl]-5-methyl-1H-pyrazole-3-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 155541016) has the molecular formula C31H34Cl2F3N7O7S and a molecular weight of 776.62 g/mol. Its IUPAC name is 4-[(2,6-dichlorobenzoyl)amino]-N-[1-[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]sulfonylpiperidin-4-yl]-5-methyl-1H-pyrazole-3-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 4-[(2,6-dichlorobenzoyl)amino]-N-[1-[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]sulfonylpiperidin-4-yl]-5-methyl-1H-pyrazole-3-carboxamide;2,2,2-trifluoroacetic acid
• PubChem CID: 155541016
• Molecular Formula: C31H34Cl2F3N7O7S
• Molecular Weight: 776.62 g/mol
• Exact Mass: 775.16
• IUPAC Name: 4-[(2,6-dichlorobenzoyl)amino]-N-[1-[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]sulfonylpiperidin-4-yl]-5-methyl-1H-pyrazole-3-carboxamide;2,2,2-trifluoroacetic acid
• SMILES: Cc1[nH]nc(C(=O)NC2CCN(S(=O)(=O)c3cccc(NC(=O)/C=C/CN(C)C)c3)CC2)c1NC(=O)c1c(Cl)cccc1Cl.O=C(O)C(F)(F)F
• InChI: InChI=1S/C29H33Cl2N7O5S.C2HF3O2/c1-18-26(34-28(40)25-22(30)9-5-10-23(25)31)27(36-35-18)29(41)33-19-12-15-38(16-13-19)44(42,43)21-8-4-7-20(17-21)32-24(39)11-6-14-37(2)3;3-2(4,5)1(6)7/h4-11,17,19H,12-16H2,1-3H3,(H,32,39)(H,33,41)(H,34,40)(H,35,36);(H,6,7)/b11-6+
• InChIKey: CJDJFXSLLYQBOD-ICSBZGNSSA-N
• XLogP: 4.55
• TPSA: 193.90 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	776.62
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

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-[1-[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]sulfonylpiperidin-4-yl]-5-methyl-1H-pyrazole-3-carboxamide;2,2,2-trifluoroacetic acid?

The IUPAC name of 4-[(2,6-dichlorobenzoyl)amino]-N-[1-[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]sulfonylpiperidin-4-yl]-5-methyl-1H-pyrazole-3-carboxamide;2,2,2-trifluoroacetic acid (CID 155541016) is 4-[(2,6-dichlorobenzoyl)amino]-N-[1-[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]sulfonylpiperidin-4-yl]-5-methyl-1H-pyrazole-3-carboxamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 4-[(2,6-dichlorobenzoyl)amino]-N-[1-[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]sulfonylpiperidin-4-yl]-5-methyl-1H-pyrazole-3-carboxamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for 4-[(2,6-dichlorobenzoyl)amino]-N-[1-[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]sulfonylpiperidin-4-yl]-5-methyl-1H-pyrazole-3-carboxamide;2,2,2-trifluoroacetic acid is Cc1[nH]nc(C(=O)NC2CCN(S(=O)(=O)c3cccc(NC(=O)/C=C/CN(C)C)c3)CC2)c1NC(=O)c1c(Cl)cccc1Cl.O=C(O)C(F)(F)F.

What is the InChIKey of 4-[(2,6-dichlorobenzoyl)amino]-N-[1-[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]sulfonylpiperidin-4-yl]-5-methyl-1H-pyrazole-3-carboxamide;2,2,2-trifluoroacetic acid?

The InChIKey is CJDJFXSLLYQBOD-ICSBZGNSSA-N. The full InChI is InChI=1S/C29H33Cl2N7O5S.C2HF3O2/c1-18-26(34-28(40)25-22(30)9-5-10-23(25)31)27(36-35-18)29(41)33-19-12-15-38(16-13-19)44(42,43)21-8-4-7-20(17-21)32-24(39)11-6-14-37(2)3;3-2(4,5)1(6)7/h4-11,17,19H,12-16H2,1-3H3,(H,32,39)(H,33,41)(H,34,40)(H,35,36);(H,6,7)/b11-6+;.

What are the key properties of 4-[(2,6-dichlorobenzoyl)amino]-N-[1-[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]sulfonylpiperidin-4-yl]-5-methyl-1H-pyrazole-3-carboxamide;2,2,2-trifluoroacetic acid?

4-[(2,6-dichlorobenzoyl)amino]-N-[1-[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]sulfonylpiperidin-4-yl]-5-methyl-1H-pyrazole-3-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 776.62 g/mol, XLogP of 4.55, 10 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2,6-dichlorobenzoyl)amino]-N-[1-[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]sulfonylpiperidin-4-yl]-5-methyl-1H-pyrazole-3-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155541016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).