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N-[(3-bromo-5-fluorophenyl)methyl]-3-[(E)-2-pyridin-2-ylethenyl]-2H-indazol-5-amine

C21H16BrFN4 — CID 156734088

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACN-[(3-bromo-5-fluorophenyl)methyl]-3-[(E)-2-pyridin-2-ylethenyl]-2H-indazol-5-amine
SMILESFc1cc(Br)cc(CNc2ccc3n[nH]c(/C=C/c4ccccn4)c3c2)c1
InChIInChI=1S/C21H16BrFN4/c22-15-9-14(10-16(23)11-15)13-25-18-5-7-21-19(12-18)20(26-27-21)6-4-17-3-1-2-8-24-17/h1-12,25H,13H2,(H,26,27)/b6-4+
InChIKeyZWVGJPGEHUORGV-GQCTYLIASA-N
MW423.29 g/mol
LogP5.64
Rot. Bonds5

About N-[(3-bromo-5-fluorophenyl)methyl]-3-[(E)-2-pyridin-2-ylethenyl]-2H-indazol-5-amine

N-[(3-bromo-5-fluorophenyl)methyl]-3-[(E)-2-pyridin-2-ylethenyl]-2H-indazol-5-amine (PubChem CID 156734088) has the molecular formula C21H16BrFN4 and a molecular weight of 423.29 g/mol. Its IUPAC name is N-[(3-bromo-5-fluorophenyl)methyl]-3-[(E)-2-pyridin-2-ylethenyl]-2H-indazol-5-amine.

Molecular Properties

Compound NameN-[(3-bromo-5-fluorophenyl)methyl]-3-[(E)-2-pyridin-2-ylethenyl]-2H-indazol-5-amine
PubChem CID156734088
Molecular FormulaC21H16BrFN4
Molecular Weight423.29 g/mol
Exact Mass422.05
IUPAC NameN-[(3-bromo-5-fluorophenyl)methyl]-3-[(E)-2-pyridin-2-ylethenyl]-2H-indazol-5-amine
SMILESFc1cc(Br)cc(CNc2ccc3n[nH]c(/C=C/c4ccccn4)c3c2)c1
InChIInChI=1S/C21H16BrFN4/c22-15-9-14(10-16(23)11-15)13-25-18-5-7-21-19(12-18)20(26-27-21)6-4-17-3-1-2-8-24-17/h1-12,25H,13H2,(H,26,27)/b6-4+
InChIKeyZWVGJPGEHUORGV-GQCTYLIASA-N
XLogP5.64
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.29
LogP ≤ 55.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-5-fluorophenyl)methyl]-3-[(E)-2-pyridin-2-ylethenyl]-2H-indazol-5-amine?
The IUPAC name of N-[(3-bromo-5-fluorophenyl)methyl]-3-[(E)-2-pyridin-2-ylethenyl]-2H-indazol-5-amine (CID 156734088) is N-[(3-bromo-5-fluorophenyl)methyl]-3-[(E)-2-pyridin-2-ylethenyl]-2H-indazol-5-amine.
What is the SMILES notation for N-[(3-bromo-5-fluorophenyl)methyl]-3-[(E)-2-pyridin-2-ylethenyl]-2H-indazol-5-amine?
The canonical SMILES for N-[(3-bromo-5-fluorophenyl)methyl]-3-[(E)-2-pyridin-2-ylethenyl]-2H-indazol-5-amine is Fc1cc(Br)cc(CNc2ccc3n[nH]c(/C=C/c4ccccn4)c3c2)c1.
What is the InChIKey of N-[(3-bromo-5-fluorophenyl)methyl]-3-[(E)-2-pyridin-2-ylethenyl]-2H-indazol-5-amine?
The InChIKey is ZWVGJPGEHUORGV-GQCTYLIASA-N. The full InChI is InChI=1S/C21H16BrFN4/c22-15-9-14(10-16(23)11-15)13-25-18-5-7-21-19(12-18)20(26-27-21)6-4-17-3-1-2-8-24-17/h1-12,25H,13H2,(H,26,27)/b6-4+.
What are the key properties of N-[(3-bromo-5-fluorophenyl)methyl]-3-[(E)-2-pyridin-2-ylethenyl]-2H-indazol-5-amine?
N-[(3-bromo-5-fluorophenyl)methyl]-3-[(E)-2-pyridin-2-ylethenyl]-2H-indazol-5-amine has a molecular weight of 423.29 g/mol, XLogP of 5.64, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-5-fluorophenyl)methyl]-3-[(E)-2-pyridin-2-ylethenyl]-2H-indazol-5-amine is sourced from PubChem (CID 156734088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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