4-bromo-1-(cyclopropylmethyl)-5-[[6-fluoro-3-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-pyridinyl]oxy]benzotriazole

C21H24BrFN6O3S — CID 67955289

IUPAC4-bromo-1-(cyclopropylmethyl)-5-[[6-fluoro-3-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-pyridinyl]oxy]benzotriazole
SMILESCS(=O)(=O)N1CCN(Cc2ccc(F)nc2Oc2ccc3c(nnn3CC3CC3)c2Br)CC1
InChIInChI=1S/C21H24BrFN6O3S/c1-33(30,31)28-10-8-27(9-11-28)13-15-4-7-18(23)24-21(15)32-17-6-5-16-20(19(17)22)25-26-29(16)12-14-2-3-14/h4-7,14H,2-3,8-13H2,1H3
InChIKeySYSWBKORQHDMPL-UHFFFAOYSA-N
MW539.43 g/mol
LogP3.01
Rot. Bonds7

About 4-bromo-1-(cyclopropylmethyl)-5-[[6-fluoro-3-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-pyridinyl]oxy]benzotriazole

4-bromo-1-(cyclopropylmethyl)-5-[[6-fluoro-3-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-pyridinyl]oxy]benzotriazole (PubChem CID 67955289) has the molecular formula C21H24BrFN6O3S and a molecular weight of 539.43 g/mol. Its IUPAC name is 4-bromo-1-(cyclopropylmethyl)-5-[[6-fluoro-3-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-pyridinyl]oxy]benzotriazole.

Molecular Properties

Compound Name4-bromo-1-(cyclopropylmethyl)-5-[[6-fluoro-3-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-pyridinyl]oxy]benzotriazole
PubChem CID67955289
Molecular FormulaC21H24BrFN6O3S
Molecular Weight539.43 g/mol
Exact Mass538.08
IUPAC Name4-bromo-1-(cyclopropylmethyl)-5-[[6-fluoro-3-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-pyridinyl]oxy]benzotriazole
SMILESCS(=O)(=O)N1CCN(Cc2ccc(F)nc2Oc2ccc3c(nnn3CC3CC3)c2Br)CC1
InChIInChI=1S/C21H24BrFN6O3S/c1-33(30,31)28-10-8-27(9-11-28)13-15-4-7-18(23)24-21(15)32-17-6-5-16-20(19(17)22)25-26-29(16)12-14-2-3-14/h4-7,14H,2-3,8-13H2,1H3
InChIKeySYSWBKORQHDMPL-UHFFFAOYSA-N
XLogP3.01
TPSA93.45 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.43
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-bromo-1-(cyclopropylmethyl)-5-[[6-fluoro-3-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-pyridinyl]oxy]benzotriazole with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-(cyclopropylmethyl)-5-[[6-fluoro-3-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-pyridinyl]oxy]benzotriazole?
The IUPAC name of 4-bromo-1-(cyclopropylmethyl)-5-[[6-fluoro-3-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-pyridinyl]oxy]benzotriazole (CID 67955289) is 4-bromo-1-(cyclopropylmethyl)-5-[[6-fluoro-3-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-pyridinyl]oxy]benzotriazole.
What is the SMILES notation for 4-bromo-1-(cyclopropylmethyl)-5-[[6-fluoro-3-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-pyridinyl]oxy]benzotriazole?
The canonical SMILES for 4-bromo-1-(cyclopropylmethyl)-5-[[6-fluoro-3-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-pyridinyl]oxy]benzotriazole is CS(=O)(=O)N1CCN(Cc2ccc(F)nc2Oc2ccc3c(nnn3CC3CC3)c2Br)CC1.
What is the InChIKey of 4-bromo-1-(cyclopropylmethyl)-5-[[6-fluoro-3-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-pyridinyl]oxy]benzotriazole?
The InChIKey is SYSWBKORQHDMPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24BrFN6O3S/c1-33(30,31)28-10-8-27(9-11-28)13-15-4-7-18(23)24-21(15)32-17-6-5-16-20(19(17)22)25-26-29(16)12-14-2-3-14/h4-7,14H,2-3,8-13H2,1H3.
What are the key properties of 4-bromo-1-(cyclopropylmethyl)-5-[[6-fluoro-3-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-pyridinyl]oxy]benzotriazole?
4-bromo-1-(cyclopropylmethyl)-5-[[6-fluoro-3-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-pyridinyl]oxy]benzotriazole has a molecular weight of 539.43 g/mol, XLogP of 3.01, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-(cyclopropylmethyl)-5-[[6-fluoro-3-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-pyridinyl]oxy]benzotriazole is sourced from PubChem (CID 67955289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).