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

C30H32Cl2F3N7O5 — CID 155510392

IUPAC4-[(2,6-dichlorobenzoyl)amino]-N-[(3S)-1-[4-[[(E)-5-(dimethylamino)pent-2-enoyl]amino]phenyl]pyrrolidin-3-yl]-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid
SMILESCN(C)CC/C=C/C(=O)Nc1ccc(N2CC[C@H](NC(=O)c3[nH]ncc3NC(=O)c3c(Cl)cccc3Cl)C2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C28H31Cl2N7O3.C2HF3O2/c1-36(2)14-4-3-8-24(38)32-18-9-11-20(12-10-18)37-15-13-19(17-37)33-28(40)26-23(16-31-35-26)34-27(39)25-21(29)6-5-7-22(25)30;3-2(4,5)1(6)7/h3,5-12,16,19H,4,13-15,17H2,1-2H3,(H,31,35)(H,32,38)(H,33,40)(H,34,39);(H,6,7)/b8-3+;/t19-;/m0./s1
InChIKeySXGSVRQWHVYATD-UNXSQXSZSA-N
MW698.53 g/mol
LogP5.06
Rot. Bonds10

About 4-[(2,6-dichlorobenzoyl)amino]-N-[(3S)-1-[4-[[(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-[(3S)-1-[4-[[(E)-5-(dimethylamino)pent-2-enoyl]amino]phenyl]pyrrolidin-3-yl]-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 155510392) has the molecular formula C30H32Cl2F3N7O5 and a molecular weight of 698.53 g/mol. Its IUPAC name is 4-[(2,6-dichlorobenzoyl)amino]-N-[(3S)-1-[4-[[(E)-5-(dimethylamino)pent-2-enoyl]amino]phenyl]pyrrolidin-3-yl]-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-[(2,6-dichlorobenzoyl)amino]-N-[(3S)-1-[4-[[(E)-5-(dimethylamino)pent-2-enoyl]amino]phenyl]pyrrolidin-3-yl]-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID155510392
Molecular FormulaC30H32Cl2F3N7O5
Molecular Weight698.53 g/mol
Exact Mass697.18
IUPAC Name4-[(2,6-dichlorobenzoyl)amino]-N-[(3S)-1-[4-[[(E)-5-(dimethylamino)pent-2-enoyl]amino]phenyl]pyrrolidin-3-yl]-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid
SMILESCN(C)CC/C=C/C(=O)Nc1ccc(N2CC[C@H](NC(=O)c3[nH]ncc3NC(=O)c3c(Cl)cccc3Cl)C2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C28H31Cl2N7O3.C2HF3O2/c1-36(2)14-4-3-8-24(38)32-18-9-11-20(12-10-18)37-15-13-19(17-37)33-28(40)26-23(16-31-35-26)34-27(39)25-21(29)6-5-7-22(25)30;3-2(4,5)1(6)7/h3,5-12,16,19H,4,13-15,17H2,1-2H3,(H,31,35)(H,32,38)(H,33,40)(H,34,39);(H,6,7)/b8-3+;/t19-;/m0./s1
InChIKeySXGSVRQWHVYATD-UNXSQXSZSA-N
XLogP5.06
TPSA159.76 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.53
LogP ≤ 55.06
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(2,6-dichlorobenzoyl)amino]-N-[(3S)-1-[4-[[(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-[(3S)-1-[4-[[(E)-5-(dimethylamino)pent-2-enoyl]amino]phenyl]pyrrolidin-3-yl]-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid (CID 155510392) is 4-[(2,6-dichlorobenzoyl)amino]-N-[(3S)-1-[4-[[(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-[(3S)-1-[4-[[(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-[(3S)-1-[4-[[(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)Nc1ccc(N2CC[C@H](NC(=O)c3[nH]ncc3NC(=O)c3c(Cl)cccc3Cl)C2)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of 4-[(2,6-dichlorobenzoyl)amino]-N-[(3S)-1-[4-[[(E)-5-(dimethylamino)pent-2-enoyl]amino]phenyl]pyrrolidin-3-yl]-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is SXGSVRQWHVYATD-UNXSQXSZSA-N. The full InChI is InChI=1S/C28H31Cl2N7O3.C2HF3O2/c1-36(2)14-4-3-8-24(38)32-18-9-11-20(12-10-18)37-15-13-19(17-37)33-28(40)26-23(16-31-35-26)34-27(39)25-21(29)6-5-7-22(25)30;3-2(4,5)1(6)7/h3,5-12,16,19H,4,13-15,17H2,1-2H3,(H,31,35)(H,32,38)(H,33,40)(H,34,39);(H,6,7)/b8-3+;/t19-;/m0./s1.
What are the key properties of 4-[(2,6-dichlorobenzoyl)amino]-N-[(3S)-1-[4-[[(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-[(3S)-1-[4-[[(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-[(3S)-1-[4-[[(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 155510392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).