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

C30H32Cl2F3N7O5 — CID 155545447

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

4-[(2,6-dichlorobenzoyl)amino]-N-[(3R)-1-[3-[[(E)-5-(dimethylamino)pent-2-enoyl]amino]phenyl]pyrrolidin-3-yl]-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 155545447) has the molecular formula C30H32Cl2F3N7O5 and a molecular weight of 698.53 g/mol. Its IUPAC name is 4-[(2,6-dichlorobenzoyl)amino]-N-[(3R)-1-[3-[[(E)-5-(dimethylamino)pent-2-enoyl]amino]phenyl]pyrrolidin-3-yl]-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 4-[(2,6-dichlorobenzoyl)amino]-N-[(3R)-1-[3-[[(E)-5-(dimethylamino)pent-2-enoyl]amino]phenyl]pyrrolidin-3-yl]-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid
• PubChem CID: 155545447
• Molecular Formula: C30H32Cl2F3N7O5
• Molecular Weight: 698.53 g/mol
• Exact Mass: 697.18
• IUPAC Name: 4-[(2,6-dichlorobenzoyl)amino]-N-[(3R)-1-[3-[[(E)-5-(dimethylamino)pent-2-enoyl]amino]phenyl]pyrrolidin-3-yl]-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid
• SMILES: CN(C)CC/C=C/C(=O)Nc1cccc(N2CC[C@@H](NC(=O)c3[nH]ncc3NC(=O)c3c(Cl)cccc3Cl)C2)c1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C28H31Cl2N7O3.C2HF3O2/c1-36(2)13-4-3-11-24(38)32-18-7-5-8-20(15-18)37-14-12-19(17-37)33-28(40)26-23(16-31-35-26)34-27(39)25-21(29)9-6-10-22(25)30;3-2(4,5)1(6)7/h3,5-11,15-16,19H,4,12-14,17H2,1-2H3,(H,31,35)(H,32,38)(H,33,40)(H,34,39);(H,6,7)/b11-3+;/t19-;/m1./s1
• InChIKey: SGSUNLXOVLBLFW-OGONGQFISA-N
• XLogP: 5.06
• TPSA: 159.76 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	698.53
LogP ≤ 5	5.06
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 4-[(2,6-dichlorobenzoyl)amino]-N-[(3R)-1-[3-[[(E)-5-(dimethylamino)pent-2-enoyl]amino]phenyl]pyrrolidin-3-yl]-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid?

The IUPAC name of 4-[(2,6-dichlorobenzoyl)amino]-N-[(3R)-1-[3-[[(E)-5-(dimethylamino)pent-2-enoyl]amino]phenyl]pyrrolidin-3-yl]-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid (CID 155545447) is 4-[(2,6-dichlorobenzoyl)amino]-N-[(3R)-1-[3-[[(E)-5-(dimethylamino)pent-2-enoyl]amino]phenyl]pyrrolidin-3-yl]-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid.

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

The canonical SMILES for 4-[(2,6-dichlorobenzoyl)amino]-N-[(3R)-1-[3-[[(E)-5-(dimethylamino)pent-2-enoyl]amino]phenyl]pyrrolidin-3-yl]-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid is CN(C)CC/C=C/C(=O)Nc1cccc(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 4-[(2,6-dichlorobenzoyl)amino]-N-[(3R)-1-[3-[[(E)-5-(dimethylamino)pent-2-enoyl]amino]phenyl]pyrrolidin-3-yl]-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid?

The InChIKey is SGSUNLXOVLBLFW-OGONGQFISA-N. The full InChI is InChI=1S/C28H31Cl2N7O3.C2HF3O2/c1-36(2)13-4-3-11-24(38)32-18-7-5-8-20(15-18)37-14-12-19(17-37)33-28(40)26-23(16-31-35-26)34-27(39)25-21(29)9-6-10-22(25)30;3-2(4,5)1(6)7/h3,5-11,15-16,19H,4,12-14,17H2,1-2H3,(H,31,35)(H,32,38)(H,33,40)(H,34,39);(H,6,7)/b11-3+;/t19-;/m1./s1.

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

4-[(2,6-dichlorobenzoyl)amino]-N-[(3R)-1-[3-[[(E)-5-(dimethylamino)pent-2-enoyl]amino]phenyl]pyrrolidin-3-yl]-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 698.53 g/mol, XLogP of 5.06, 10 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2,6-dichlorobenzoyl)amino]-N-[(3R)-1-[3-[[(E)-5-(dimethylamino)pent-2-enoyl]amino]phenyl]pyrrolidin-3-yl]-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155545447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).