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

C27H25Cl2F3N6O7S — CID 155548645

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

N-[(3R)-1-[3-[[(E)-but-2-enoyl]amino]phenyl]sulfonylpyrrolidin-3-yl]-4-[(2,6-dichlorobenzoyl)amino]-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 155548645) has the molecular formula C27H25Cl2F3N6O7S and a molecular weight of 705.50 g/mol. Its IUPAC name is N-[(3R)-1-[3-[[(E)-but-2-enoyl]amino]phenyl]sulfonylpyrrolidin-3-yl]-4-[(2,6-dichlorobenzoyl)amino]-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: N-[(3R)-1-[3-[[(E)-but-2-enoyl]amino]phenyl]sulfonylpyrrolidin-3-yl]-4-[(2,6-dichlorobenzoyl)amino]-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid
• PubChem CID: 155548645
• Molecular Formula: C27H25Cl2F3N6O7S
• Molecular Weight: 705.50 g/mol
• Exact Mass: 704.08
• IUPAC Name: N-[(3R)-1-[3-[[(E)-but-2-enoyl]amino]phenyl]sulfonylpyrrolidin-3-yl]-4-[(2,6-dichlorobenzoyl)amino]-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid
• SMILES: C/C=C/C(=O)Nc1cccc(S(=O)(=O)N2CC[C@@H](NC(=O)c3[nH]ncc3NC(=O)c3c(Cl)cccc3Cl)C2)c1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C25H24Cl2N6O5S.C2HF3O2/c1-2-5-21(34)29-15-6-3-7-17(12-15)39(37,38)33-11-10-16(14-33)30-25(36)23-20(13-28-32-23)31-24(35)22-18(26)8-4-9-19(22)27;3-2(4,5)1(6)7/h2-9,12-13,16H,10-11,14H2,1H3,(H,28,32)(H,29,34)(H,30,36)(H,31,35);(H,6,7)/b5-2+;/t16-;/m1./s1
• InChIKey: SJYVNEQKHYLYSN-WOQRJVAFSA-N
• XLogP: 4.31
• TPSA: 190.66 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	705.50
LogP ≤ 5	4.31
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-[(3R)-1-[3-[[(E)-but-2-enoyl]amino]phenyl]sulfonylpyrrolidin-3-yl]-4-[(2,6-dichlorobenzoyl)amino]-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid?

The IUPAC name of N-[(3R)-1-[3-[[(E)-but-2-enoyl]amino]phenyl]sulfonylpyrrolidin-3-yl]-4-[(2,6-dichlorobenzoyl)amino]-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid (CID 155548645) is N-[(3R)-1-[3-[[(E)-but-2-enoyl]amino]phenyl]sulfonylpyrrolidin-3-yl]-4-[(2,6-dichlorobenzoyl)amino]-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid.

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

The canonical SMILES for N-[(3R)-1-[3-[[(E)-but-2-enoyl]amino]phenyl]sulfonylpyrrolidin-3-yl]-4-[(2,6-dichlorobenzoyl)amino]-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid is C/C=C/C(=O)Nc1cccc(S(=O)(=O)N2CC[C@@H](NC(=O)c3[nH]ncc3NC(=O)c3c(Cl)cccc3Cl)C2)c1.O=C(O)C(F)(F)F.

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

The InChIKey is SJYVNEQKHYLYSN-WOQRJVAFSA-N. The full InChI is InChI=1S/C25H24Cl2N6O5S.C2HF3O2/c1-2-5-21(34)29-15-6-3-7-17(12-15)39(37,38)33-11-10-16(14-33)30-25(36)23-20(13-28-32-23)31-24(35)22-18(26)8-4-9-19(22)27;3-2(4,5)1(6)7/h2-9,12-13,16H,10-11,14H2,1H3,(H,28,32)(H,29,34)(H,30,36)(H,31,35);(H,6,7)/b5-2+;/t16-;/m1./s1.

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

N-[(3R)-1-[3-[[(E)-but-2-enoyl]amino]phenyl]sulfonylpyrrolidin-3-yl]-4-[(2,6-dichlorobenzoyl)amino]-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 705.50 g/mol, XLogP of 4.31, 8 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3R)-1-[3-[[(E)-but-2-enoyl]amino]phenyl]sulfonylpyrrolidin-3-yl]-4-[(2,6-dichlorobenzoyl)amino]-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155548645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).