3-[2-(2-amino-3-pyridinyl)ethynyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide

C27H26F3N5O — CID 146386705

IUPAC3-[2-(2-amino-3-pyridinyl)ethynyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
SMILESCN1CCN(Cc2ccc(NC(=O)c3cccc(C#Cc4cccnc4N)c3)cc2C(F)(F)F)CC1
InChIInChI=1S/C27H26F3N5O/c1-34-12-14-35(15-13-34)18-22-9-10-23(17-24(22)27(28,29)30)33-26(36)21-5-2-4-19(16-21)7-8-20-6-3-11-32-25(20)31/h2-6,9-11,16-17H,12-15,18H2,1H3,(H2,31,32)(H,33,36)
InChIKeyIESCCTZXMLJICS-UHFFFAOYSA-N
MW493.53 g/mol
LogP4.08
Rot. Bonds4

About 3-[2-(2-amino-3-pyridinyl)ethynyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide

3-[2-(2-amino-3-pyridinyl)ethynyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide (PubChem CID 146386705) has the molecular formula C27H26F3N5O and a molecular weight of 493.53 g/mol. Its IUPAC name is 3-[2-(2-amino-3-pyridinyl)ethynyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name3-[2-(2-amino-3-pyridinyl)ethynyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
PubChem CID146386705
Molecular FormulaC27H26F3N5O
Molecular Weight493.53 g/mol
Exact Mass493.21
IUPAC Name3-[2-(2-amino-3-pyridinyl)ethynyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
SMILESCN1CCN(Cc2ccc(NC(=O)c3cccc(C#Cc4cccnc4N)c3)cc2C(F)(F)F)CC1
InChIInChI=1S/C27H26F3N5O/c1-34-12-14-35(15-13-34)18-22-9-10-23(17-24(22)27(28,29)30)33-26(36)21-5-2-4-19(16-21)7-8-20-6-3-11-32-25(20)31/h2-6,9-11,16-17H,12-15,18H2,1H3,(H2,31,32)(H,33,36)
InChIKeyIESCCTZXMLJICS-UHFFFAOYSA-N
XLogP4.08
TPSA74.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.53
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-[2-(2-amino-3-pyridinyl)ethynyl]-2-fluoro-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
CID 146386708
5-[2-(1-aminoisoquinolin-4-yl)ethynyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyridine-3-carboxamide
CID 156556004
4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(2-pyridin-4-ylethynyl)benzamide
CID 130396044
3-[2-(2-amino-3-pyridinyl)ethynyl]-4-methyl-N-[4-[(1-methylpiperidin-4-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
CID 146386843
1-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[3-(2-pyridin-3-ylethynyl)phenyl]urea
CID 123169078
1-[3-[2-(6-amino-3-pyridinyl)ethynyl]phenyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea
CID 123340829
5-[2-(1-amino-6-methylisoquinolin-4-yl)ethynyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyridine-3-carboxamide
CID 156556002
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-(2H-pyrazolo[3,4-b]pyridin-3-yl)ethynyl]pyridine-3-carboxamide
CID 146475971
N-[4-methyl-3-[2-(1-methylbenzimidazol-5-yl)ethynyl]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide
CID 135125889
3-[2-[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]imidazo[1,2-b]pyridazin-3-yl]ethynyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
CID 169237126
formic acid;4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(2-pyrazolo[1,5-a]pyrimidin-6-ylethynyl)benzamide
CID 155981976

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-amino-3-pyridinyl)ethynyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 3-[2-(2-amino-3-pyridinyl)ethynyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide (CID 146386705) is 3-[2-(2-amino-3-pyridinyl)ethynyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for 3-[2-(2-amino-3-pyridinyl)ethynyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 3-[2-(2-amino-3-pyridinyl)ethynyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide is CN1CCN(Cc2ccc(NC(=O)c3cccc(C#Cc4cccnc4N)c3)cc2C(F)(F)F)CC1.
What is the InChIKey of 3-[2-(2-amino-3-pyridinyl)ethynyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide?
The InChIKey is IESCCTZXMLJICS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F3N5O/c1-34-12-14-35(15-13-34)18-22-9-10-23(17-24(22)27(28,29)30)33-26(36)21-5-2-4-19(16-21)7-8-20-6-3-11-32-25(20)31/h2-6,9-11,16-17H,12-15,18H2,1H3,(H2,31,32)(H,33,36).
What are the key properties of 3-[2-(2-amino-3-pyridinyl)ethynyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide?
3-[2-(2-amino-3-pyridinyl)ethynyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide has a molecular weight of 493.53 g/mol, XLogP of 4.08, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-amino-3-pyridinyl)ethynyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 146386705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).