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

About 4-[(2,6-difluorobenzoyl)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-[(2,6-difluorobenzoyl)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 155544371) has the molecular formula C30H32F5N7O7S and a molecular weight of 729.68 g/mol. Its IUPAC name is 4-[(2,6-difluorobenzoyl)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-[(2,6-difluorobenzoyl)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	155544371
Molecular Formula	C30H32F5N7O7S
Molecular Weight	729.68 g/mol
Exact Mass	729.20
IUPAC Name	4-[(2,6-difluorobenzoyl)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)c3c(F)cccc3F)CC2)c1.O=C(O)C(F)(F)F
InChI	InChI=1S/C28H31F2N7O5S.C2HF3O2/c1-36(2)13-5-10-24(38)32-19-6-3-7-20(16-19)43(41,42)37-14-11-18(12-15-37)33-28(40)26-23(17-31-35-26)34-27(39)25-21(29)8-4-9-22(25)30;3-2(4,5)1(6)7/h3-10,16-18H,11-15H2,1-2H3,(H,31,35)(H,32,38)(H,33,40)(H,34,39);(H,6,7)/b10-5+;
InChIKey	PIGVFEIWIJGUHW-OAZHBLANSA-N
XLogP	3.21
TPSA	193.90 Å²
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	729.68
LogP ≤ 5	3.21
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 4-[(2,6-difluorobenzoyl)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-[(2,6-difluorobenzoyl)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 155544371) is 4-[(2,6-difluorobenzoyl)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-[(2,6-difluorobenzoyl)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-[(2,6-difluorobenzoyl)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)c3c(F)cccc3F)CC2)c1.O=C(O)C(F)(F)F.

What is the InChIKey of 4-[(2,6-difluorobenzoyl)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 PIGVFEIWIJGUHW-OAZHBLANSA-N. The full InChI is InChI=1S/C28H31F2N7O5S.C2HF3O2/c1-36(2)13-5-10-24(38)32-19-6-3-7-20(16-19)43(41,42)37-14-11-18(12-15-37)33-28(40)26-23(17-31-35-26)34-27(39)25-21(29)8-4-9-22(25)30;3-2(4,5)1(6)7/h3-10,16-18H,11-15H2,1-2H3,(H,31,35)(H,32,38)(H,33,40)(H,34,39);(H,6,7)/b10-5+;.

What are the key properties of 4-[(2,6-difluorobenzoyl)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-[(2,6-difluorobenzoyl)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 729.68 g/mol, XLogP of 3.21, 10 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2,6-difluorobenzoyl)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 155544371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).