5-[2-(3,5-difluorophenyl)ethynyl]-3-[(E)-2-pyridin-2-ylethenyl]-2H-indazole

C22H13F2N3 — CID 156734027

IUPAC5-[2-(3,5-difluorophenyl)ethynyl]-3-[(E)-2-pyridin-2-ylethenyl]-2H-indazole
SMILESFc1cc(F)cc(C#Cc2ccc3n[nH]c(/C=C/c4ccccn4)c3c2)c1
InChIInChI=1S/C22H13F2N3/c23-17-11-16(12-18(24)14-17)5-4-15-6-8-21-20(13-15)22(27-26-21)9-7-19-3-1-2-10-25-19/h1-3,6-14H,(H,26,27)/b9-7+
InChIKeyKXOYWUKGLGKNBA-VQHVLOKHSA-N
MW357.36 g/mol
LogP4.81
Rot. Bonds2

About 5-[2-(3,5-difluorophenyl)ethynyl]-3-[(E)-2-pyridin-2-ylethenyl]-2H-indazole

5-[2-(3,5-difluorophenyl)ethynyl]-3-[(E)-2-pyridin-2-ylethenyl]-2H-indazole (PubChem CID 156734027) has the molecular formula C22H13F2N3 and a molecular weight of 357.36 g/mol. Its IUPAC name is 5-[2-(3,5-difluorophenyl)ethynyl]-3-[(E)-2-pyridin-2-ylethenyl]-2H-indazole.

Molecular Properties

Compound Name5-[2-(3,5-difluorophenyl)ethynyl]-3-[(E)-2-pyridin-2-ylethenyl]-2H-indazole
PubChem CID156734027
Molecular FormulaC22H13F2N3
Molecular Weight357.36 g/mol
Exact Mass357.11
IUPAC Name5-[2-(3,5-difluorophenyl)ethynyl]-3-[(E)-2-pyridin-2-ylethenyl]-2H-indazole
SMILESFc1cc(F)cc(C#Cc2ccc3n[nH]c(/C=C/c4ccccn4)c3c2)c1
InChIInChI=1S/C22H13F2N3/c23-17-11-16(12-18(24)14-17)5-4-15-6-8-21-20(13-15)22(27-26-21)9-7-19-3-1-2-10-25-19/h1-3,6-14H,(H,26,27)/b9-7+
InChIKeyKXOYWUKGLGKNBA-VQHVLOKHSA-N
XLogP4.81
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.36
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(3,5-difluorophenyl)ethynyl]-3-[(E)-2-pyridin-2-ylethenyl]-2H-indazole?
The IUPAC name of 5-[2-(3,5-difluorophenyl)ethynyl]-3-[(E)-2-pyridin-2-ylethenyl]-2H-indazole (CID 156734027) is 5-[2-(3,5-difluorophenyl)ethynyl]-3-[(E)-2-pyridin-2-ylethenyl]-2H-indazole.
What is the SMILES notation for 5-[2-(3,5-difluorophenyl)ethynyl]-3-[(E)-2-pyridin-2-ylethenyl]-2H-indazole?
The canonical SMILES for 5-[2-(3,5-difluorophenyl)ethynyl]-3-[(E)-2-pyridin-2-ylethenyl]-2H-indazole is Fc1cc(F)cc(C#Cc2ccc3n[nH]c(/C=C/c4ccccn4)c3c2)c1.
What is the InChIKey of 5-[2-(3,5-difluorophenyl)ethynyl]-3-[(E)-2-pyridin-2-ylethenyl]-2H-indazole?
The InChIKey is KXOYWUKGLGKNBA-VQHVLOKHSA-N. The full InChI is InChI=1S/C22H13F2N3/c23-17-11-16(12-18(24)14-17)5-4-15-6-8-21-20(13-15)22(27-26-21)9-7-19-3-1-2-10-25-19/h1-3,6-14H,(H,26,27)/b9-7+.
What are the key properties of 5-[2-(3,5-difluorophenyl)ethynyl]-3-[(E)-2-pyridin-2-ylethenyl]-2H-indazole?
5-[2-(3,5-difluorophenyl)ethynyl]-3-[(E)-2-pyridin-2-ylethenyl]-2H-indazole has a molecular weight of 357.36 g/mol, XLogP of 4.81, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(3,5-difluorophenyl)ethynyl]-3-[(E)-2-pyridin-2-ylethenyl]-2H-indazole is sourced from PubChem (CID 156734027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).