3-(2-pyridin-2-ylethynyl)-5-[(3,4,5-trifluorophenyl)methyl]-2H-indazole

C21H12F3N3 — CID 156734132

IUPAC3-(2-pyridin-2-ylethynyl)-5-[(3,4,5-trifluorophenyl)methyl]-2H-indazole
SMILESFc1cc(Cc2ccc3n[nH]c(C#Cc4ccccn4)c3c2)cc(F)c1F
InChIInChI=1S/C21H12F3N3/c22-17-11-14(12-18(23)21(17)24)9-13-4-6-19-16(10-13)20(27-26-19)7-5-15-3-1-2-8-25-15/h1-4,6,8,10-12H,9H2,(H,26,27)
InChIKeyWXTFKGBIFVHARG-UHFFFAOYSA-N
MW363.34 g/mol
LogP4.37
Rot. Bonds2

About 3-(2-pyridin-2-ylethynyl)-5-[(3,4,5-trifluorophenyl)methyl]-2H-indazole

3-(2-pyridin-2-ylethynyl)-5-[(3,4,5-trifluorophenyl)methyl]-2H-indazole (PubChem CID 156734132) has the molecular formula C21H12F3N3 and a molecular weight of 363.34 g/mol. Its IUPAC name is 3-(2-pyridin-2-ylethynyl)-5-[(3,4,5-trifluorophenyl)methyl]-2H-indazole.

Molecular Properties

Compound Name3-(2-pyridin-2-ylethynyl)-5-[(3,4,5-trifluorophenyl)methyl]-2H-indazole
PubChem CID156734132
Molecular FormulaC21H12F3N3
Molecular Weight363.34 g/mol
Exact Mass363.10
IUPAC Name3-(2-pyridin-2-ylethynyl)-5-[(3,4,5-trifluorophenyl)methyl]-2H-indazole
SMILESFc1cc(Cc2ccc3n[nH]c(C#Cc4ccccn4)c3c2)cc(F)c1F
InChIInChI=1S/C21H12F3N3/c22-17-11-14(12-18(23)21(17)24)9-13-4-6-19-16(10-13)20(27-26-19)7-5-15-3-1-2-8-25-15/h1-4,6,8,10-12H,9H2,(H,26,27)
InChIKeyWXTFKGBIFVHARG-UHFFFAOYSA-N
XLogP4.37
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.34
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 3-(2-pyridin-2-ylethynyl)-5-[(3,4,5-trifluorophenyl)methyl]-2H-indazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[(3-methoxyphenyl)methyl]-3-(2-pyridin-2-ylethynyl)-2H-indazole
CID 156734063
3-(2-pyridin-2-ylethenyl)-5-[(3,4,5-trifluorophenyl)methyl]-2H-indazole
CID 175206002
5-[(3,5-difluorophenyl)methyl]-3-(2-pyridin-2-ylethenyl)-2H-indazole
CID 175367489
5-[(3-methylphenyl)methyl]-3-[(E)-2-pyridin-2-ylethenyl]-2H-indazole
CID 156734155
3,4-difluoro-6-(2-pyridin-2-ylethynyl)pyran-2-one
CID 11586692
5-[(2,6-difluorophenyl)methyl]-3-(2-pyridin-2-ylethynyl)-1H-isoindole
CID 167633874
3-[(5-chloro-8-fluoronaphthalen-2-yl)methyl]-2H-pyrazolo[4,3-b]pyridine
CID 159055346
2-[2-[4-(2-pyridin-2-ylethynyl)-1H-imidazol-5-yl]ethynyl]pyridine
CID 122203335
2-(3-fluoroprop-1-ynyl)pyridine
CID 123437689
3-(2-phenylethynyl)-2H-indazole
CID 20644743
2-[2-(2,3,4,5-tetrafluoro-6-iodophenyl)ethynyl]pyridine
CID 177497894
2,4,5-trifluoro-N-(3-pyridin-2-ylprop-2-ynyl)benzamide
CID 84595317

Frequently Asked Questions

What is the IUPAC name of 3-(2-pyridin-2-ylethynyl)-5-[(3,4,5-trifluorophenyl)methyl]-2H-indazole?
The IUPAC name of 3-(2-pyridin-2-ylethynyl)-5-[(3,4,5-trifluorophenyl)methyl]-2H-indazole (CID 156734132) is 3-(2-pyridin-2-ylethynyl)-5-[(3,4,5-trifluorophenyl)methyl]-2H-indazole.
What is the SMILES notation for 3-(2-pyridin-2-ylethynyl)-5-[(3,4,5-trifluorophenyl)methyl]-2H-indazole?
The canonical SMILES for 3-(2-pyridin-2-ylethynyl)-5-[(3,4,5-trifluorophenyl)methyl]-2H-indazole is Fc1cc(Cc2ccc3n[nH]c(C#Cc4ccccn4)c3c2)cc(F)c1F.
What is the InChIKey of 3-(2-pyridin-2-ylethynyl)-5-[(3,4,5-trifluorophenyl)methyl]-2H-indazole?
The InChIKey is WXTFKGBIFVHARG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12F3N3/c22-17-11-14(12-18(23)21(17)24)9-13-4-6-19-16(10-13)20(27-26-19)7-5-15-3-1-2-8-25-15/h1-4,6,8,10-12H,9H2,(H,26,27).
What are the key properties of 3-(2-pyridin-2-ylethynyl)-5-[(3,4,5-trifluorophenyl)methyl]-2H-indazole?
3-(2-pyridin-2-ylethynyl)-5-[(3,4,5-trifluorophenyl)methyl]-2H-indazole has a molecular weight of 363.34 g/mol, XLogP of 4.37, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-pyridin-2-ylethynyl)-5-[(3,4,5-trifluorophenyl)methyl]-2H-indazole is sourced from PubChem (CID 156734132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).