4-[(2,6-dichlorobenzoyl)amino]-1-methyl-N-[1-[3-(prop-2-enoylamino)phenyl]sulfonylpiperidin-4-yl]pyrazole-3-carboxamide;2,2,2-trifluoroacetic acid

C28H27Cl2F3N6O7S — CID 155528289

About 4-[(2,6-dichlorobenzoyl)amino]-1-methyl-N-[1-[3-(prop-2-enoylamino)phenyl]sulfonylpiperidin-4-yl]pyrazole-3-carboxamide;2,2,2-trifluoroacetic acid

4-[(2,6-dichlorobenzoyl)amino]-1-methyl-N-[1-[3-(prop-2-enoylamino)phenyl]sulfonylpiperidin-4-yl]pyrazole-3-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 155528289) has the molecular formula C28H27Cl2F3N6O7S and a molecular weight of 719.53 g/mol. Its IUPAC name is 4-[(2,6-dichlorobenzoyl)amino]-1-methyl-N-[1-[3-(prop-2-enoylamino)phenyl]sulfonylpiperidin-4-yl]pyrazole-3-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 4-[(2,6-dichlorobenzoyl)amino]-1-methyl-N-[1-[3-(prop-2-enoylamino)phenyl]sulfonylpiperidin-4-yl]pyrazole-3-carboxamide;2,2,2-trifluoroacetic acid
• PubChem CID: 155528289
• Molecular Formula: C28H27Cl2F3N6O7S
• Molecular Weight: 719.53 g/mol
• Exact Mass: 718.10
• IUPAC Name: 4-[(2,6-dichlorobenzoyl)amino]-1-methyl-N-[1-[3-(prop-2-enoylamino)phenyl]sulfonylpiperidin-4-yl]pyrazole-3-carboxamide;2,2,2-trifluoroacetic acid
• SMILES: C=CC(=O)Nc1cccc(S(=O)(=O)N2CCC(NC(=O)c3nn(C)cc3NC(=O)c3c(Cl)cccc3Cl)CC2)c1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C26H26Cl2N6O5S.C2HF3O2/c1-3-22(35)29-17-6-4-7-18(14-17)40(38,39)34-12-10-16(11-13-34)30-26(37)24-21(15-33(2)32-24)31-25(36)23-19(27)8-5-9-20(23)28;3-2(4,5)1(6)7/h3-9,14-16H,1,10-13H2,2H3,(H,29,35)(H,30,37)(H,31,36);(H,6,7)
• InChIKey: OZGWMRMPOUWCQH-UHFFFAOYSA-N
• XLogP: 4.32
• TPSA: 179.80 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	719.53
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	4
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]-1-methyl-N-[1-[3-(prop-2-enoylamino)phenyl]sulfonylpiperidin-4-yl]pyrazole-3-carboxamide;2,2,2-trifluoroacetic acid?

The IUPAC name of 4-[(2,6-dichlorobenzoyl)amino]-1-methyl-N-[1-[3-(prop-2-enoylamino)phenyl]sulfonylpiperidin-4-yl]pyrazole-3-carboxamide;2,2,2-trifluoroacetic acid (CID 155528289) is 4-[(2,6-dichlorobenzoyl)amino]-1-methyl-N-[1-[3-(prop-2-enoylamino)phenyl]sulfonylpiperidin-4-yl]pyrazole-3-carboxamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 4-[(2,6-dichlorobenzoyl)amino]-1-methyl-N-[1-[3-(prop-2-enoylamino)phenyl]sulfonylpiperidin-4-yl]pyrazole-3-carboxamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for 4-[(2,6-dichlorobenzoyl)amino]-1-methyl-N-[1-[3-(prop-2-enoylamino)phenyl]sulfonylpiperidin-4-yl]pyrazole-3-carboxamide;2,2,2-trifluoroacetic acid is C=CC(=O)Nc1cccc(S(=O)(=O)N2CCC(NC(=O)c3nn(C)cc3NC(=O)c3c(Cl)cccc3Cl)CC2)c1.O=C(O)C(F)(F)F.

What is the InChIKey of 4-[(2,6-dichlorobenzoyl)amino]-1-methyl-N-[1-[3-(prop-2-enoylamino)phenyl]sulfonylpiperidin-4-yl]pyrazole-3-carboxamide;2,2,2-trifluoroacetic acid?

The InChIKey is OZGWMRMPOUWCQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26Cl2N6O5S.C2HF3O2/c1-3-22(35)29-17-6-4-7-18(14-17)40(38,39)34-12-10-16(11-13-34)30-26(37)24-21(15-33(2)32-24)31-25(36)23-19(27)8-5-9-20(23)28;3-2(4,5)1(6)7/h3-9,14-16H,1,10-13H2,2H3,(H,29,35)(H,30,37)(H,31,36);(H,6,7).

What are the key properties of 4-[(2,6-dichlorobenzoyl)amino]-1-methyl-N-[1-[3-(prop-2-enoylamino)phenyl]sulfonylpiperidin-4-yl]pyrazole-3-carboxamide;2,2,2-trifluoroacetic acid?

4-[(2,6-dichlorobenzoyl)amino]-1-methyl-N-[1-[3-(prop-2-enoylamino)phenyl]sulfonylpiperidin-4-yl]pyrazole-3-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 719.53 g/mol, XLogP of 4.32, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2,6-dichlorobenzoyl)amino]-1-methyl-N-[1-[3-(prop-2-enoylamino)phenyl]sulfonylpiperidin-4-yl]pyrazole-3-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155528289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).