4-[(2-fluoro-6-methoxybenzoyl)amino]-N-[1-[3-(prop-2-enoylamino)phenyl]sulfonylpiperidin-4-yl]-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid

C28H28F4N6O8S — CID 155518463

About 4-[(2-fluoro-6-methoxybenzoyl)amino]-N-[1-[3-(prop-2-enoylamino)phenyl]sulfonylpiperidin-4-yl]-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid

4-[(2-fluoro-6-methoxybenzoyl)amino]-N-[1-[3-(prop-2-enoylamino)phenyl]sulfonylpiperidin-4-yl]-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 155518463) has the molecular formula C28H28F4N6O8S and a molecular weight of 684.62 g/mol. Its IUPAC name is 4-[(2-fluoro-6-methoxybenzoyl)amino]-N-[1-[3-(prop-2-enoylamino)phenyl]sulfonylpiperidin-4-yl]-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 4-[(2-fluoro-6-methoxybenzoyl)amino]-N-[1-[3-(prop-2-enoylamino)phenyl]sulfonylpiperidin-4-yl]-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid
• PubChem CID: 155518463
• Molecular Formula: C28H28F4N6O8S
• Molecular Weight: 684.62 g/mol
• Exact Mass: 684.16
• IUPAC Name: 4-[(2-fluoro-6-methoxybenzoyl)amino]-N-[1-[3-(prop-2-enoylamino)phenyl]sulfonylpiperidin-4-yl]-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid
• SMILES: C=CC(=O)Nc1cccc(S(=O)(=O)N2CCC(NC(=O)c3[nH]ncc3NC(=O)c3c(F)cccc3OC)CC2)c1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C26H27FN6O6S.C2HF3O2/c1-3-22(34)29-17-6-4-7-18(14-17)40(37,38)33-12-10-16(11-13-33)30-26(36)24-20(15-28-32-24)31-25(35)23-19(27)8-5-9-21(23)39-2;3-2(4,5)1(6)7/h3-9,14-16H,1,10-13H2,2H3,(H,28,32)(H,29,34)(H,30,36)(H,31,35);(H,6,7)
• InChIKey: SWKPAQFMFBGSOK-UHFFFAOYSA-N
• XLogP: 3.15
• TPSA: 199.89 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	684.62
LogP ≤ 5	3.15
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-fluoro-6-methoxybenzoyl)amino]-N-[1-[3-(prop-2-enoylamino)phenyl]sulfonylpiperidin-4-yl]-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid?

The IUPAC name of 4-[(2-fluoro-6-methoxybenzoyl)amino]-N-[1-[3-(prop-2-enoylamino)phenyl]sulfonylpiperidin-4-yl]-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid (CID 155518463) is 4-[(2-fluoro-6-methoxybenzoyl)amino]-N-[1-[3-(prop-2-enoylamino)phenyl]sulfonylpiperidin-4-yl]-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 4-[(2-fluoro-6-methoxybenzoyl)amino]-N-[1-[3-(prop-2-enoylamino)phenyl]sulfonylpiperidin-4-yl]-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for 4-[(2-fluoro-6-methoxybenzoyl)amino]-N-[1-[3-(prop-2-enoylamino)phenyl]sulfonylpiperidin-4-yl]-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid is C=CC(=O)Nc1cccc(S(=O)(=O)N2CCC(NC(=O)c3[nH]ncc3NC(=O)c3c(F)cccc3OC)CC2)c1.O=C(O)C(F)(F)F.

What is the InChIKey of 4-[(2-fluoro-6-methoxybenzoyl)amino]-N-[1-[3-(prop-2-enoylamino)phenyl]sulfonylpiperidin-4-yl]-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid?

The InChIKey is SWKPAQFMFBGSOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27FN6O6S.C2HF3O2/c1-3-22(34)29-17-6-4-7-18(14-17)40(37,38)33-12-10-16(11-13-33)30-26(36)24-20(15-28-32-24)31-25(35)23-19(27)8-5-9-21(23)39-2;3-2(4,5)1(6)7/h3-9,14-16H,1,10-13H2,2H3,(H,28,32)(H,29,34)(H,30,36)(H,31,35);(H,6,7).

What are the key properties of 4-[(2-fluoro-6-methoxybenzoyl)amino]-N-[1-[3-(prop-2-enoylamino)phenyl]sulfonylpiperidin-4-yl]-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid?

4-[(2-fluoro-6-methoxybenzoyl)amino]-N-[1-[3-(prop-2-enoylamino)phenyl]sulfonylpiperidin-4-yl]-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 684.62 g/mol, XLogP of 3.15, 9 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2-fluoro-6-methoxybenzoyl)amino]-N-[1-[3-(prop-2-enoylamino)phenyl]sulfonylpiperidin-4-yl]-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155518463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).