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

C30H38F5N7O7S — CID 155510590

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

4-[(4,4-difluorocyclohexanecarbonyl)amino]-N-[1-[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]sulfonylpiperidin-4-yl]-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 155510590) has the molecular formula C30H38F5N7O7S and a molecular weight of 735.73 g/mol. Its IUPAC name is 4-[(4,4-difluorocyclohexanecarbonyl)amino]-N-[1-[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]sulfonylpiperidin-4-yl]-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 4-[(4,4-difluorocyclohexanecarbonyl)amino]-N-[1-[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]sulfonylpiperidin-4-yl]-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid
• PubChem CID: 155510590
• Molecular Formula: C30H38F5N7O7S
• Molecular Weight: 735.73 g/mol
• Exact Mass: 735.25
• IUPAC Name: 4-[(4,4-difluorocyclohexanecarbonyl)amino]-N-[1-[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]sulfonylpiperidin-4-yl]-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)C3CCC(F)(F)CC3)CC2)c1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C28H37F2N7O5S.C2HF3O2/c1-36(2)14-4-7-24(38)32-21-5-3-6-22(17-21)43(41,42)37-15-10-20(11-16-37)33-27(40)25-23(18-31-35-25)34-26(39)19-8-12-28(29,30)13-9-19;3-2(4,5)1(6)7/h3-7,17-20H,8-16H2,1-2H3,(H,31,35)(H,32,38)(H,33,40)(H,34,39);(H,6,7)/b7-4+
• InChIKey: NIMMYMFPIKVTJO-KQGICBIGSA-N
• XLogP: 3.45
• TPSA: 193.90 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	735.73
LogP ≤ 5	3.45
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-[(4,4-difluorocyclohexanecarbonyl)amino]-N-[1-[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]sulfonylpiperidin-4-yl]-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid?

The IUPAC name of 4-[(4,4-difluorocyclohexanecarbonyl)amino]-N-[1-[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]sulfonylpiperidin-4-yl]-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid (CID 155510590) is 4-[(4,4-difluorocyclohexanecarbonyl)amino]-N-[1-[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]sulfonylpiperidin-4-yl]-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid.

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

The canonical SMILES for 4-[(4,4-difluorocyclohexanecarbonyl)amino]-N-[1-[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]sulfonylpiperidin-4-yl]-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)C3CCC(F)(F)CC3)CC2)c1.O=C(O)C(F)(F)F.

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

The InChIKey is NIMMYMFPIKVTJO-KQGICBIGSA-N. The full InChI is InChI=1S/C28H37F2N7O5S.C2HF3O2/c1-36(2)14-4-7-24(38)32-21-5-3-6-22(17-21)43(41,42)37-15-10-20(11-16-37)33-27(40)25-23(18-31-35-25)34-26(39)19-8-12-28(29,30)13-9-19;3-2(4,5)1(6)7/h3-7,17-20H,8-16H2,1-2H3,(H,31,35)(H,32,38)(H,33,40)(H,34,39);(H,6,7)/b7-4+;.

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

4-[(4,4-difluorocyclohexanecarbonyl)amino]-N-[1-[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]sulfonylpiperidin-4-yl]-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 735.73 g/mol, XLogP of 3.45, 10 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(4,4-difluorocyclohexanecarbonyl)amino]-N-[1-[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]sulfonylpiperidin-4-yl]-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155510590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).