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

C29H26ClF3N6O — CID 90222245

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
SMILESCc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1nnc2cccc(Cl)n12
InChIInChI=1S/C29H26ClF3N6O/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/h3-8,10,16-17H,12-15,18H2,1-2H3,(H,34,40)
InChIKeyJSOQNHIXGTXUTD-UHFFFAOYSA-N
MW567.02 g/mol
LogP5.11
Rot. Bonds4

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-(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 (PubChem CID 90222245) has the molecular formula C29H26ClF3N6O and a molecular weight of 567.02 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.

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
PubChem CID90222245
Molecular FormulaC29H26ClF3N6O
Molecular Weight567.02 g/mol
Exact Mass566.18
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
SMILESCc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1nnc2cccc(Cl)n12
InChIInChI=1S/C29H26ClF3N6O/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/h3-8,10,16-17H,12-15,18H2,1-2H3,(H,34,40)
InChIKeyJSOQNHIXGTXUTD-UHFFFAOYSA-N
XLogP5.11
TPSA65.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.02
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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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?
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 (CID 90222245) 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.
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?
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 is Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1nnc2cccc(Cl)n12.
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?
The InChIKey is JSOQNHIXGTXUTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26ClF3N6O/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/h3-8,10,16-17H,12-15,18H2,1-2H3,(H,34,40).
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-(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 has a molecular weight of 567.02 g/mol, XLogP of 5.11, 4 rotatable bonds, 1 hydrogen bond donors, and 6 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 is sourced from PubChem (CID 90222245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).