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

C26H16ClF3N6O — CID 90222256

IUPAC3-[2-(5-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethynyl]-N-[3-imidazol-1-yl-5-(trifluoromethyl)phenyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)Nc2cc(-n3ccnc3)cc(C(F)(F)F)c2)cc1C#Cc1nnc2cccc(Cl)n12
InChIInChI=1S/C26H16ClF3N6O/c1-16-5-6-18(11-17(16)7-8-24-34-33-23-4-2-3-22(27)36(23)24)25(37)32-20-12-19(26(28,29)30)13-21(14-20)35-10-9-31-15-35/h2-6,9-15H,1H3,(H,32,37)
InChIKeyMVTGCCSLKRROBY-UHFFFAOYSA-N
MW520.90 g/mol
LogP5.55
Rot. Bonds3

About 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

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 (PubChem CID 90222256) has the molecular formula C26H16ClF3N6O and a molecular weight of 520.90 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[2-(5-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethynyl]-N-[3-imidazol-1-yl-5-(trifluoromethyl)phenyl]-4-methylbenzamide
PubChem CID90222256
Molecular FormulaC26H16ClF3N6O
Molecular Weight520.90 g/mol
Exact Mass520.10
IUPAC Name3-[2-(5-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethynyl]-N-[3-imidazol-1-yl-5-(trifluoromethyl)phenyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)Nc2cc(-n3ccnc3)cc(C(F)(F)F)c2)cc1C#Cc1nnc2cccc(Cl)n12
InChIInChI=1S/C26H16ClF3N6O/c1-16-5-6-18(11-17(16)7-8-24-34-33-23-4-2-3-22(27)36(23)24)25(37)32-20-12-19(26(28,29)30)13-21(14-20)35-10-9-31-15-35/h2-6,9-15H,1H3,(H,32,37)
InChIKeyMVTGCCSLKRROBY-UHFFFAOYSA-N
XLogP5.55
TPSA77.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.90
LogP ≤ 55.55
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]-N-[3-imidazol-1-yl-5-(trifluoromethyl)phenyl]-4-methylbenzamide?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc(C(=O)Nc2cc(-n3ccnc3)cc(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]-N-[3-imidazol-1-yl-5-(trifluoromethyl)phenyl]-4-methylbenzamide?
The InChIKey is MVTGCCSLKRROBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H16ClF3N6O/c1-16-5-6-18(11-17(16)7-8-24-34-33-23-4-2-3-22(27)36(23)24)25(37)32-20-12-19(26(28,29)30)13-21(14-20)35-10-9-31-15-35/h2-6,9-15H,1H3,(H,32,37).
What are the key properties of 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?
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 has a molecular weight of 520.90 g/mol, XLogP of 5.55, 3 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]-N-[3-imidazol-1-yl-5-(trifluoromethyl)phenyl]-4-methylbenzamide is sourced from PubChem (CID 90222256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).