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

C30H32Cl2F3N7O7S — CID 155523329

IUPAC4-[(2,6-dichlorobenzoyl)amino]-N-[(3S)-1-[3-[[(E)-5-(dimethylamino)pent-2-enoyl]amino]phenyl]sulfonylpyrrolidin-3-yl]-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid
SMILESCN(C)CC/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
InChIInChI=1S/C28H31Cl2N7O5S.C2HF3O2/c1-36(2)13-4-3-11-24(38)32-18-7-5-8-20(15-18)43(41,42)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-;/m0./s1
InChIKeyARGGMTYFOWJHHT-UIFFZUMOSA-N
MW762.59 g/mol
LogP4.24
Rot. Bonds11

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

4-[(2,6-dichlorobenzoyl)amino]-N-[(3S)-1-[3-[[(E)-5-(dimethylamino)pent-2-enoyl]amino]phenyl]sulfonylpyrrolidin-3-yl]-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 155523329) has the molecular formula C30H32Cl2F3N7O7S and a molecular weight of 762.59 g/mol. Its IUPAC name is 4-[(2,6-dichlorobenzoyl)amino]-N-[(3S)-1-[3-[[(E)-5-(dimethylamino)pent-2-enoyl]amino]phenyl]sulfonylpyrrolidin-3-yl]-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-[(2,6-dichlorobenzoyl)amino]-N-[(3S)-1-[3-[[(E)-5-(dimethylamino)pent-2-enoyl]amino]phenyl]sulfonylpyrrolidin-3-yl]-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID155523329
Molecular FormulaC30H32Cl2F3N7O7S
Molecular Weight762.59 g/mol
Exact Mass761.14
IUPAC Name4-[(2,6-dichlorobenzoyl)amino]-N-[(3S)-1-[3-[[(E)-5-(dimethylamino)pent-2-enoyl]amino]phenyl]sulfonylpyrrolidin-3-yl]-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid
SMILESCN(C)CC/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
InChIInChI=1S/C28H31Cl2N7O5S.C2HF3O2/c1-36(2)13-4-3-11-24(38)32-18-7-5-8-20(15-18)43(41,42)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-;/m0./s1
InChIKeyARGGMTYFOWJHHT-UIFFZUMOSA-N
XLogP4.24
TPSA193.90 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500762.59
LogP ≤ 54.24
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-[(2,6-dichlorobenzoyl)amino]-N-[(3S)-1-[3-[[(E)-5-(dimethylamino)pent-2-enoyl]amino]phenyl]sulfonylpyrrolidin-3-yl]-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(2,6-dichlorobenzoyl)amino]-N-[(3S)-1-[3-[[(E)-5-(dimethylamino)pent-2-enoyl]amino]phenyl]sulfonylpyrrolidin-3-yl]-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-[(2,6-dichlorobenzoyl)amino]-N-[(3S)-1-[3-[[(E)-5-(dimethylamino)pent-2-enoyl]amino]phenyl]sulfonylpyrrolidin-3-yl]-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid (CID 155523329) is 4-[(2,6-dichlorobenzoyl)amino]-N-[(3S)-1-[3-[[(E)-5-(dimethylamino)pent-2-enoyl]amino]phenyl]sulfonylpyrrolidin-3-yl]-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-[(2,6-dichlorobenzoyl)amino]-N-[(3S)-1-[3-[[(E)-5-(dimethylamino)pent-2-enoyl]amino]phenyl]sulfonylpyrrolidin-3-yl]-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-[(2,6-dichlorobenzoyl)amino]-N-[(3S)-1-[3-[[(E)-5-(dimethylamino)pent-2-enoyl]amino]phenyl]sulfonylpyrrolidin-3-yl]-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid is CN(C)CC/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 4-[(2,6-dichlorobenzoyl)amino]-N-[(3S)-1-[3-[[(E)-5-(dimethylamino)pent-2-enoyl]amino]phenyl]sulfonylpyrrolidin-3-yl]-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is ARGGMTYFOWJHHT-UIFFZUMOSA-N. The full InChI is InChI=1S/C28H31Cl2N7O5S.C2HF3O2/c1-36(2)13-4-3-11-24(38)32-18-7-5-8-20(15-18)43(41,42)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-;/m0./s1.
What are the key properties of 4-[(2,6-dichlorobenzoyl)amino]-N-[(3S)-1-[3-[[(E)-5-(dimethylamino)pent-2-enoyl]amino]phenyl]sulfonylpyrrolidin-3-yl]-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid?
4-[(2,6-dichlorobenzoyl)amino]-N-[(3S)-1-[3-[[(E)-5-(dimethylamino)pent-2-enoyl]amino]phenyl]sulfonylpyrrolidin-3-yl]-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 762.59 g/mol, XLogP of 4.24, 11 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,6-dichlorobenzoyl)amino]-N-[(3S)-1-[3-[[(E)-5-(dimethylamino)pent-2-enoyl]amino]phenyl]sulfonylpyrrolidin-3-yl]-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155523329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).