1-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[3-(2-pyridin-3-ylethynyl)phenyl]urea

C27H26F3N5O — CID 123169078

IUPAC1-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[3-(2-pyridin-3-ylethynyl)phenyl]urea
SMILESCN1CCN(Cc2ccc(NC(=O)Nc3cccc(C#Cc4cccnc4)c3)cc2C(F)(F)F)CC1
InChIInChI=1S/C27H26F3N5O/c1-34-12-14-35(15-13-34)19-22-9-10-24(17-25(22)27(28,29)30)33-26(36)32-23-6-2-4-20(16-23)7-8-21-5-3-11-31-18-21/h2-6,9-11,16-18H,12-15,19H2,1H3,(H2,32,33,36)
InChIKeyMXEXABXFLDIHCE-UHFFFAOYSA-N
MW493.53 g/mol
LogP4.89
Rot. Bonds4

About 1-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[3-(2-pyridin-3-ylethynyl)phenyl]urea

1-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[3-(2-pyridin-3-ylethynyl)phenyl]urea (PubChem CID 123169078) has the molecular formula C27H26F3N5O and a molecular weight of 493.53 g/mol. Its IUPAC name is 1-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[3-(2-pyridin-3-ylethynyl)phenyl]urea.

Molecular Properties

Compound Name1-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[3-(2-pyridin-3-ylethynyl)phenyl]urea
PubChem CID123169078
Molecular FormulaC27H26F3N5O
Molecular Weight493.53 g/mol
Exact Mass493.21
IUPAC Name1-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[3-(2-pyridin-3-ylethynyl)phenyl]urea
SMILESCN1CCN(Cc2ccc(NC(=O)Nc3cccc(C#Cc4cccnc4)c3)cc2C(F)(F)F)CC1
InChIInChI=1S/C27H26F3N5O/c1-34-12-14-35(15-13-34)19-22-9-10-24(17-25(22)27(28,29)30)33-26(36)32-23-6-2-4-20(16-23)7-8-21-5-3-11-31-18-21/h2-6,9-11,16-18H,12-15,19H2,1H3,(H2,32,33,36)
InChIKeyMXEXABXFLDIHCE-UHFFFAOYSA-N
XLogP4.89
TPSA60.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.53
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[3-[2-(6-amino-3-pyridinyl)ethynyl]phenyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea
CID 123340829
1-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[4-(1-pyridin-3-ylpyrazol-4-yl)phenyl]urea
CID 164776609
3-[2-(2-amino-3-pyridinyl)ethynyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
CID 146386705
N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-[2-(2H-pyrazolo[3,4-b]pyridin-3-yl)ethynyl]pyridine-3-carboxamide
CID 146475971
1-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[3-[2-[4-(1-methyl-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-2-yl)-3-pyridinyl]ethynyl]phenyl]urea
CID 75201368
1-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)urea
CID 166962983
4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(2-pyrimidin-5-ylethynyl)benzamide
CID 24871562
N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethynyl]pyridine-3-carboxamide
CID 146476060
1-[4-[2-(3-methoxy-1H-pyrazolo[5,4-b]pyridin-5-yl)ethynyl]-2-pyridinyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea
CID 123616590
4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(2-pyridin-4-ylethynyl)benzamide
CID 130396044
1-[3-[2-[6-(1-cyano-5-ethylimidazol-2-yl)-3-pyridinyl]ethynyl]-4-methylphenyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea
CID 141468034
1-[5-(2-imidazo[1,2-a]pyrazin-3-ylethynyl)-1-methylpyrazol-3-yl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea
CID 71605048

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[3-(2-pyridin-3-ylethynyl)phenyl]urea?
The IUPAC name of 1-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[3-(2-pyridin-3-ylethynyl)phenyl]urea (CID 123169078) is 1-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[3-(2-pyridin-3-ylethynyl)phenyl]urea.
What is the SMILES notation for 1-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[3-(2-pyridin-3-ylethynyl)phenyl]urea?
The canonical SMILES for 1-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[3-(2-pyridin-3-ylethynyl)phenyl]urea is CN1CCN(Cc2ccc(NC(=O)Nc3cccc(C#Cc4cccnc4)c3)cc2C(F)(F)F)CC1.
What is the InChIKey of 1-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[3-(2-pyridin-3-ylethynyl)phenyl]urea?
The InChIKey is MXEXABXFLDIHCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F3N5O/c1-34-12-14-35(15-13-34)19-22-9-10-24(17-25(22)27(28,29)30)33-26(36)32-23-6-2-4-20(16-23)7-8-21-5-3-11-31-18-21/h2-6,9-11,16-18H,12-15,19H2,1H3,(H2,32,33,36).
What are the key properties of 1-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[3-(2-pyridin-3-ylethynyl)phenyl]urea?
1-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[3-(2-pyridin-3-ylethynyl)phenyl]urea has a molecular weight of 493.53 g/mol, XLogP of 4.89, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[3-(2-pyridin-3-ylethynyl)phenyl]urea is sourced from PubChem (CID 123169078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).