3-[2-(5-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;3-[2-(7-fluoro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-(6-methyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)ethynyl]benzamide

C87H80ClF10N19O3 — CID 159560408

IUPAC3-[2-(5-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;3-[2-(7-fluoro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-(6-methyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)ethynyl]benzamide
SMILESCc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1nnc2cc(F)ccn12.Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1nnc2cccc(Cl)n12.Cc1ccc2nnc(C#Cc3cc(C(=O)Nc4ccc(CN5CCN(C)CC5)c(C(F)(F)F)c4)ccc3C)n2n1
InChIInChI=1S/C29H26ClF3N6O.C29H26F4N6O.C29H28F3N7O/c1-19-6-7-21(16-20(19)9-11-27-36-35-26-5-3-4-25(30)39(26)27)28(40)34-23-10-8-22(24(17-23)29(31,32)33)18-38-14-12-37(2)13-15-38;1-19-3-4-21(15-20(19)6-8-26-35-36-27-16-23(30)9-10-39(26)27)28(40)34-24-7-5-22(25(17-24)29(31,32)33)18-38-13-11-37(2)12-14-38;1-19-4-6-22(16-21(19)8-11-27-35-34-26-10-5-20(2)36-39(26)27)28(40)33-24-9-7-23(25(17-24)29(30,31)32)18-38-14-12-37(3)13-15-38/h3-8,10,16-17H,12-15,18H2,1-2H3,(H,34,40);3-5,7,9-10,15-17H,11-14,18H2,1-2H3,(H,34,40);4-7,9-10,16-17H,12-15,18H2,1-3H3,(H,33,40)
InChIKeyMGNPPEZNZPWNDV-UHFFFAOYSA-N
MW1665.16 g/mol
LogP13.86
Rot. Bonds12

About 3-[2-(5-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;3-[2-(7-fluoro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-(6-methyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)ethynyl]benzamide

3-[2-(5-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;3-[2-(7-fluoro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-(6-methyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)ethynyl]benzamide (PubChem CID 159560408) has the molecular formula C87H80ClF10N19O3 and a molecular weight of 1665.16 g/mol. Its IUPAC name is 3-[2-(5-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;3-[2-(7-fluoro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-(6-methyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)ethynyl]benzamide.

Molecular Properties

Compound Name3-[2-(5-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;3-[2-(7-fluoro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-(6-methyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)ethynyl]benzamide
PubChem CID159560408
Molecular FormulaC87H80ClF10N19O3
Molecular Weight1665.16 g/mol
Exact Mass1663.62
IUPAC Name3-[2-(5-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;3-[2-(7-fluoro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-(6-methyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)ethynyl]benzamide
SMILESCc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1nnc2cc(F)ccn12.Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1nnc2cccc(Cl)n12.Cc1ccc2nnc(C#Cc3cc(C(=O)Nc4ccc(CN5CCN(C)CC5)c(C(F)(F)F)c4)ccc3C)n2n1
InChIInChI=1S/C29H26ClF3N6O.C29H26F4N6O.C29H28F3N7O/c1-19-6-7-21(16-20(19)9-11-27-36-35-26-5-3-4-25(30)39(26)27)28(40)34-23-10-8-22(24(17-23)29(31,32)33)18-38-14-12-37(2)13-15-38;1-19-3-4-21(15-20(19)6-8-26-35-36-27-16-23(30)9-10-39(26)27)28(40)34-24-7-5-22(25(17-24)29(31,32)33)18-38-13-11-37(2)12-14-38;1-19-4-6-22(16-21(19)8-11-27-35-34-26-10-5-20(2)36-39(26)27)28(40)33-24-9-7-23(25(17-24)29(30,31)32)18-38-14-12-37(3)13-15-38/h3-8,10,16-17H,12-15,18H2,1-2H3,(H,34,40);3-5,7,9-10,15-17H,11-14,18H2,1-2H3,(H,34,40);4-7,9-10,16-17H,12-15,18H2,1-3H3,(H,33,40)
InChIKeyMGNPPEZNZPWNDV-UHFFFAOYSA-N
XLogP13.86
TPSA210.20 Ų
H-Bond Donors3
H-Bond Acceptors19
Rotatable Bonds12
Heavy Atoms120
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001665.16
LogP ≤ 513.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 3-[2-(5-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;3-[2-(7-fluoro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-(6-methyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)ethynyl]benzamide with MolForge

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Related Compounds

Vamotinib
CID 71475839
4-Chloro-3-[2-(imidazo[1,2-b]pyridazin-3-yl)ethynyl]-N-{4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl}benzamide
CID 46839314
(6S)-N-[3-chloro-5-(trifluoromethyl)phenyl]-19-methyl-14-oxo-2,7,15,25,29,30-hexazapentacyclo[21.5.2.12,6.116,20.026,30]dotriaconta-1(29),16(31),17,19,23,25,27-heptaen-21-yne-18-carboxamide
CID 168278506
4-fluoro-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethynyl]benzamide
CID 71131552
US11746110, Example 15
CID 146312064
US11746110, Example 5
CID 146312088
3-[2-(6-chloroimidazo[1,2-b]pyridazin-3-yl)ethynyl]-4-methyl-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]benzamide
CID 177380162
3-[2-(5-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethynyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
CID 71502447
N-[4-[[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzamide
CID 88996442
3-[2-(5-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
CID 90222245
3-[2-(5-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethynyl]-N-[3-imidazol-1-yl-5-(trifluoromethyl)phenyl]-4-methylbenzamide
CID 90222256
3-[2-(7-fluoro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
CID 90222258

Frequently Asked Questions

What is the IUPAC name of 3-[2-(5-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;3-[2-(7-fluoro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-(6-methyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)ethynyl]benzamide?
The IUPAC name of 3-[2-(5-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;3-[2-(7-fluoro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-(6-methyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)ethynyl]benzamide (CID 159560408) is 3-[2-(5-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;3-[2-(7-fluoro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-(6-methyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)ethynyl]benzamide.
What is the SMILES notation for 3-[2-(5-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;3-[2-(7-fluoro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-(6-methyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)ethynyl]benzamide?
The canonical SMILES for 3-[2-(5-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;3-[2-(7-fluoro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-(6-methyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)ethynyl]benzamide is Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1nnc2cc(F)ccn12.Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1nnc2cccc(Cl)n12.Cc1ccc2nnc(C#Cc3cc(C(=O)Nc4ccc(CN5CCN(C)CC5)c(C(F)(F)F)c4)ccc3C)n2n1.
What is the InChIKey of 3-[2-(5-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;3-[2-(7-fluoro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-(6-methyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)ethynyl]benzamide?
The InChIKey is MGNPPEZNZPWNDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26ClF3N6O.C29H26F4N6O.C29H28F3N7O/c1-19-6-7-21(16-20(19)9-11-27-36-35-26-5-3-4-25(30)39(26)27)28(40)34-23-10-8-22(24(17-23)29(31,32)33)18-38-14-12-37(2)13-15-38;1-19-3-4-21(15-20(19)6-8-26-35-36-27-16-23(30)9-10-39(26)27)28(40)34-24-7-5-22(25(17-24)29(31,32)33)18-38-13-11-37(2)12-14-38;1-19-4-6-22(16-21(19)8-11-27-35-34-26-10-5-20(2)36-39(26)27)28(40)33-24-9-7-23(25(17-24)29(30,31)32)18-38-14-12-37(3)13-15-38/h3-8,10,16-17H,12-15,18H2,1-2H3,(H,34,40);3-5,7,9-10,15-17H,11-14,18H2,1-2H3,(H,34,40);4-7,9-10,16-17H,12-15,18H2,1-3H3,(H,33,40).
What are the key properties of 3-[2-(5-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;3-[2-(7-fluoro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-(6-methyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)ethynyl]benzamide?
3-[2-(5-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;3-[2-(7-fluoro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-(6-methyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)ethynyl]benzamide has a molecular weight of 1665.16 g/mol, XLogP of 13.86, 12 rotatable bonds, 3 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(5-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;3-[2-(7-fluoro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-(6-methyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)ethynyl]benzamide is sourced from PubChem (CID 159560408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).