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

C27H24F6N6O7S — CID 155561117

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

N-[1-[3-(prop-2-enoylamino)phenyl]sulfonylpiperidin-4-yl]-4-[(2,4,6-trifluorobenzoyl)amino]-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 155561117) has the molecular formula C27H24F6N6O7S and a molecular weight of 690.58 g/mol. Its IUPAC name is N-[1-[3-(prop-2-enoylamino)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-(prop-2-enoylamino)phenyl]sulfonylpiperidin-4-yl]-4-[(2,4,6-trifluorobenzoyl)amino]-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid
• PubChem CID: 155561117
• Molecular Formula: C27H24F6N6O7S
• Molecular Weight: 690.58 g/mol
• Exact Mass: 690.13
• IUPAC Name: N-[1-[3-(prop-2-enoylamino)phenyl]sulfonylpiperidin-4-yl]-4-[(2,4,6-trifluorobenzoyl)amino]-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)cc(F)cc3F)CC2)c1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C25H23F3N6O5S.C2HF3O2/c1-2-21(35)30-16-4-3-5-17(12-16)40(38,39)34-8-6-15(7-9-34)31-25(37)23-20(13-29-33-23)32-24(36)22-18(27)10-14(26)11-19(22)28;3-2(4,5)1(6)7/h2-5,10-13,15H,1,6-9H2,(H,29,33)(H,30,35)(H,31,37)(H,32,36);(H,6,7)
• InChIKey: OTDDRAKRIQKKHH-UHFFFAOYSA-N
• XLogP: 3.42
• TPSA: 190.66 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	690.58
LogP ≤ 5	3.42
H-Bond Donors ≤ 5	5
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 N-[1-[3-(prop-2-enoylamino)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-(prop-2-enoylamino)phenyl]sulfonylpiperidin-4-yl]-4-[(2,4,6-trifluorobenzoyl)amino]-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid (CID 155561117) is N-[1-[3-(prop-2-enoylamino)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-(prop-2-enoylamino)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-(prop-2-enoylamino)phenyl]sulfonylpiperidin-4-yl]-4-[(2,4,6-trifluorobenzoyl)amino]-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)cc(F)cc3F)CC2)c1.O=C(O)C(F)(F)F.

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

The InChIKey is OTDDRAKRIQKKHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F3N6O5S.C2HF3O2/c1-2-21(35)30-16-4-3-5-17(12-16)40(38,39)34-8-6-15(7-9-34)31-25(37)23-20(13-29-33-23)32-24(36)22-18(27)10-14(26)11-19(22)28;3-2(4,5)1(6)7/h2-5,10-13,15H,1,6-9H2,(H,29,33)(H,30,35)(H,31,37)(H,32,36);(H,6,7).

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

N-[1-[3-(prop-2-enoylamino)phenyl]sulfonylpiperidin-4-yl]-4-[(2,4,6-trifluorobenzoyl)amino]-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 690.58 g/mol, XLogP of 3.42, 8 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[3-(prop-2-enoylamino)phenyl]sulfonylpiperidin-4-yl]-4-[(2,4,6-trifluorobenzoyl)amino]-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155561117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).