potassium N-[4-fluoro-3-[1-[2-[(2-methyl-3H-pyrazol-3-id-4-ylidene)amino]ethenylamino]ethyl]phenyl]-3-methyl-4-[(4-methylpiperazin-1-yl)methyl]benzamide

C28H34FKN7O- — CID 155750657

IUPACpotassium N-[4-fluoro-3-[1-[2-[(2-methyl-3H-pyrazol-3-id-4-ylidene)amino]ethenylamino]ethyl]phenyl]-3-methyl-4-[(4-methylpiperazin-1-yl)methyl]benzamide
SMILESCc1cc(C(=O)Nc2ccc(F)c(C(C)N/[C-]=C/N=c3/cnn(C)[cH-]3)c2)ccc1CN1CCN(C)CC1.[K+]
InChIInChI=1S/C28H34FN7O.K/c1-20-15-22(5-6-23(20)18-36-13-11-34(3)12-14-36)28(37)33-24-7-8-27(29)26(16-24)21(2)30-9-10-31-25-17-32-35(4)19-25;/h5-8,10,15-17,19,21,30H,11-14,18H2,1-4H3,(H,33,37);/q-2;+1/b31-25-;
InChIKeyNXJVBDZERPYGCC-WMIPQBQRSA-N
MW542.72 g/mol
LogP0.12
Rot. Bonds8

About potassium N-[4-fluoro-3-[1-[2-[(2-methyl-3H-pyrazol-3-id-4-ylidene)amino]ethenylamino]ethyl]phenyl]-3-methyl-4-[(4-methylpiperazin-1-yl)methyl]benzamide

potassium N-[4-fluoro-3-[1-[2-[(2-methyl-3H-pyrazol-3-id-4-ylidene)amino]ethenylamino]ethyl]phenyl]-3-methyl-4-[(4-methylpiperazin-1-yl)methyl]benzamide (PubChem CID 155750657) has the molecular formula C28H34FKN7O- and a molecular weight of 542.72 g/mol. Its IUPAC name is potassium N-[4-fluoro-3-[1-[2-[(2-methyl-3H-pyrazol-3-id-4-ylidene)amino]ethenylamino]ethyl]phenyl]-3-methyl-4-[(4-methylpiperazin-1-yl)methyl]benzamide.

Molecular Properties

Compound Namepotassium N-[4-fluoro-3-[1-[2-[(2-methyl-3H-pyrazol-3-id-4-ylidene)amino]ethenylamino]ethyl]phenyl]-3-methyl-4-[(4-methylpiperazin-1-yl)methyl]benzamide
PubChem CID155750657
Molecular FormulaC28H34FKN7O-
Molecular Weight542.72 g/mol
Exact Mass542.25
IUPAC Namepotassium N-[4-fluoro-3-[1-[2-[(2-methyl-3H-pyrazol-3-id-4-ylidene)amino]ethenylamino]ethyl]phenyl]-3-methyl-4-[(4-methylpiperazin-1-yl)methyl]benzamide
SMILESCc1cc(C(=O)Nc2ccc(F)c(C(C)N/[C-]=C/N=c3/cnn(C)[cH-]3)c2)ccc1CN1CCN(C)CC1.[K+]
InChIInChI=1S/C28H34FN7O.K/c1-20-15-22(5-6-23(20)18-36-13-11-34(3)12-14-36)28(37)33-24-7-8-27(29)26(16-24)21(2)30-9-10-31-25-17-32-35(4)19-25;/h5-8,10,15-17,19,21,30H,11-14,18H2,1-4H3,(H,33,37);/q-2;+1/b31-25-;
InChIKeyNXJVBDZERPYGCC-WMIPQBQRSA-N
XLogP0.12
TPSA77.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.72
LogP ≤ 50.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of potassium N-[4-fluoro-3-[1-[2-[(2-methyl-3H-pyrazol-3-id-4-ylidene)amino]ethenylamino]ethyl]phenyl]-3-methyl-4-[(4-methylpiperazin-1-yl)methyl]benzamide?
The IUPAC name of potassium N-[4-fluoro-3-[1-[2-[(2-methyl-3H-pyrazol-3-id-4-ylidene)amino]ethenylamino]ethyl]phenyl]-3-methyl-4-[(4-methylpiperazin-1-yl)methyl]benzamide (CID 155750657) is potassium N-[4-fluoro-3-[1-[2-[(2-methyl-3H-pyrazol-3-id-4-ylidene)amino]ethenylamino]ethyl]phenyl]-3-methyl-4-[(4-methylpiperazin-1-yl)methyl]benzamide.
What is the SMILES notation for potassium N-[4-fluoro-3-[1-[2-[(2-methyl-3H-pyrazol-3-id-4-ylidene)amino]ethenylamino]ethyl]phenyl]-3-methyl-4-[(4-methylpiperazin-1-yl)methyl]benzamide?
The canonical SMILES for potassium N-[4-fluoro-3-[1-[2-[(2-methyl-3H-pyrazol-3-id-4-ylidene)amino]ethenylamino]ethyl]phenyl]-3-methyl-4-[(4-methylpiperazin-1-yl)methyl]benzamide is Cc1cc(C(=O)Nc2ccc(F)c(C(C)N/[C-]=C/N=c3/cnn(C)[cH-]3)c2)ccc1CN1CCN(C)CC1.[K+].
What is the InChIKey of potassium N-[4-fluoro-3-[1-[2-[(2-methyl-3H-pyrazol-3-id-4-ylidene)amino]ethenylamino]ethyl]phenyl]-3-methyl-4-[(4-methylpiperazin-1-yl)methyl]benzamide?
The InChIKey is NXJVBDZERPYGCC-WMIPQBQRSA-N. The full InChI is InChI=1S/C28H34FN7O.K/c1-20-15-22(5-6-23(20)18-36-13-11-34(3)12-14-36)28(37)33-24-7-8-27(29)26(16-24)21(2)30-9-10-31-25-17-32-35(4)19-25;/h5-8,10,15-17,19,21,30H,11-14,18H2,1-4H3,(H,33,37);/q-2;+1/b31-25-;.
What are the key properties of potassium N-[4-fluoro-3-[1-[2-[(2-methyl-3H-pyrazol-3-id-4-ylidene)amino]ethenylamino]ethyl]phenyl]-3-methyl-4-[(4-methylpiperazin-1-yl)methyl]benzamide?
potassium N-[4-fluoro-3-[1-[2-[(2-methyl-3H-pyrazol-3-id-4-ylidene)amino]ethenylamino]ethyl]phenyl]-3-methyl-4-[(4-methylpiperazin-1-yl)methyl]benzamide has a molecular weight of 542.72 g/mol, XLogP of 0.12, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for potassium N-[4-fluoro-3-[1-[2-[(2-methyl-3H-pyrazol-3-id-4-ylidene)amino]ethenylamino]ethyl]phenyl]-3-methyl-4-[(4-methylpiperazin-1-yl)methyl]benzamide is sourced from PubChem (CID 155750657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).