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

C30H31F6N7O7S — CID 155532830

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

N-[1-[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]sulfonylpiperidin-4-yl]-4-[(2,4,6-trifluorobenzoyl)amino]-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 155532830) has the molecular formula C30H31F6N7O7S and a molecular weight of 747.67 g/mol. Its IUPAC name is N-[1-[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]sulfonylpiperidin-4-yl]-4-[(2,4,6-trifluorobenzoyl)amino]-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: N-[1-[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]sulfonylpiperidin-4-yl]-4-[(2,4,6-trifluorobenzoyl)amino]-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid
• PubChem CID: 155532830
• Molecular Formula: C30H31F6N7O7S
• Molecular Weight: 747.67 g/mol
• Exact Mass: 747.19
• IUPAC Name: N-[1-[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]sulfonylpiperidin-4-yl]-4-[(2,4,6-trifluorobenzoyl)amino]-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid
• SMILES: CN(C)C/C=C/C(=O)Nc1cccc(S(=O)(=O)N2CCC(NC(=O)c3[nH]ncc3NC(=O)c3c(F)cc(F)cc3F)CC2)c1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C28H30F3N7O5S.C2HF3O2/c1-37(2)10-4-7-24(39)33-19-5-3-6-20(15-19)44(42,43)38-11-8-18(9-12-38)34-28(41)26-23(16-32-36-26)35-27(40)25-21(30)13-17(29)14-22(25)31;3-2(4,5)1(6)7/h3-7,13-16,18H,8-12H2,1-2H3,(H,32,36)(H,33,39)(H,34,41)(H,35,40);(H,6,7)/b7-4+
• InChIKey: NWJNZWKSJMZYCL-KQGICBIGSA-N
• XLogP: 3.35
• 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	747.67
LogP ≤ 5	3.35
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 N-[1-[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]sulfonylpiperidin-4-yl]-4-[(2,4,6-trifluorobenzoyl)amino]-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid?

The IUPAC name of N-[1-[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]sulfonylpiperidin-4-yl]-4-[(2,4,6-trifluorobenzoyl)amino]-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid (CID 155532830) is N-[1-[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]sulfonylpiperidin-4-yl]-4-[(2,4,6-trifluorobenzoyl)amino]-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid.

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

The canonical SMILES for N-[1-[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]sulfonylpiperidin-4-yl]-4-[(2,4,6-trifluorobenzoyl)amino]-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid is CN(C)C/C=C/C(=O)Nc1cccc(S(=O)(=O)N2CCC(NC(=O)c3[nH]ncc3NC(=O)c3c(F)cc(F)cc3F)CC2)c1.O=C(O)C(F)(F)F.

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

The InChIKey is NWJNZWKSJMZYCL-KQGICBIGSA-N. The full InChI is InChI=1S/C28H30F3N7O5S.C2HF3O2/c1-37(2)10-4-7-24(39)33-19-5-3-6-20(15-19)44(42,43)38-11-8-18(9-12-38)34-28(41)26-23(16-32-36-26)35-27(40)25-21(30)13-17(29)14-22(25)31;3-2(4,5)1(6)7/h3-7,13-16,18H,8-12H2,1-2H3,(H,32,36)(H,33,39)(H,34,41)(H,35,40);(H,6,7)/b7-4+;.

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

N-[1-[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]sulfonylpiperidin-4-yl]-4-[(2,4,6-trifluorobenzoyl)amino]-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 747.67 g/mol, XLogP of 3.35, 10 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]sulfonylpiperidin-4-yl]-4-[(2,4,6-trifluorobenzoyl)amino]-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155532830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).