4-bromo-1-(cyclopropylmethyl)-5-[[5-fluoro-3-[(9-methylsulfonyl-3,9-diazabicyclo[3.3.1]nonan-3-yl)methyl]-2-pyridinyl]oxy]benzotriazole

C24H28BrFN6O3S — CID 67968305

IUPAC4-bromo-1-(cyclopropylmethyl)-5-[[5-fluoro-3-[(9-methylsulfonyl-3,9-diazabicyclo[3.3.1]nonan-3-yl)methyl]-2-pyridinyl]oxy]benzotriazole
SMILESCS(=O)(=O)N1C2CCCC1CN(Cc1cc(F)cnc1Oc1ccc3c(nnn3CC3CC3)c1Br)C2
InChIInChI=1S/C24H28BrFN6O3S/c1-36(33,34)32-18-3-2-4-19(32)14-30(13-18)12-16-9-17(26)10-27-24(16)35-21-8-7-20-23(22(21)25)28-29-31(20)11-15-5-6-15/h7-10,15,18-19H,2-6,11-14H2,1H3
InChIKeyCYKYGPKGSUKWJZ-UHFFFAOYSA-N
MW579.50 g/mol
LogP3.93
Rot. Bonds7

About 4-bromo-1-(cyclopropylmethyl)-5-[[5-fluoro-3-[(9-methylsulfonyl-3,9-diazabicyclo[3.3.1]nonan-3-yl)methyl]-2-pyridinyl]oxy]benzotriazole

4-bromo-1-(cyclopropylmethyl)-5-[[5-fluoro-3-[(9-methylsulfonyl-3,9-diazabicyclo[3.3.1]nonan-3-yl)methyl]-2-pyridinyl]oxy]benzotriazole (PubChem CID 67968305) has the molecular formula C24H28BrFN6O3S and a molecular weight of 579.50 g/mol. Its IUPAC name is 4-bromo-1-(cyclopropylmethyl)-5-[[5-fluoro-3-[(9-methylsulfonyl-3,9-diazabicyclo[3.3.1]nonan-3-yl)methyl]-2-pyridinyl]oxy]benzotriazole.

Molecular Properties

Compound Name4-bromo-1-(cyclopropylmethyl)-5-[[5-fluoro-3-[(9-methylsulfonyl-3,9-diazabicyclo[3.3.1]nonan-3-yl)methyl]-2-pyridinyl]oxy]benzotriazole
PubChem CID67968305
Molecular FormulaC24H28BrFN6O3S
Molecular Weight579.50 g/mol
Exact Mass578.11
IUPAC Name4-bromo-1-(cyclopropylmethyl)-5-[[5-fluoro-3-[(9-methylsulfonyl-3,9-diazabicyclo[3.3.1]nonan-3-yl)methyl]-2-pyridinyl]oxy]benzotriazole
SMILESCS(=O)(=O)N1C2CCCC1CN(Cc1cc(F)cnc1Oc1ccc3c(nnn3CC3CC3)c1Br)C2
InChIInChI=1S/C24H28BrFN6O3S/c1-36(33,34)32-18-3-2-4-19(32)14-30(13-18)12-16-9-17(26)10-27-24(16)35-21-8-7-20-23(22(21)25)28-29-31(20)11-15-5-6-15/h7-10,15,18-19H,2-6,11-14H2,1H3
InChIKeyCYKYGPKGSUKWJZ-UHFFFAOYSA-N
XLogP3.93
TPSA93.45 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.50
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 4-bromo-1-(cyclopropylmethyl)-5-[[5-fluoro-3-[(9-methylsulfonyl-3,9-diazabicyclo[3.3.1]nonan-3-yl)methyl]-2-pyridinyl]oxy]benzotriazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-(cyclopropylmethyl)-5-[[5-fluoro-3-[(9-methylsulfonyl-3,9-diazabicyclo[3.3.1]nonan-3-yl)methyl]-2-pyridinyl]oxy]benzotriazole?
The IUPAC name of 4-bromo-1-(cyclopropylmethyl)-5-[[5-fluoro-3-[(9-methylsulfonyl-3,9-diazabicyclo[3.3.1]nonan-3-yl)methyl]-2-pyridinyl]oxy]benzotriazole (CID 67968305) is 4-bromo-1-(cyclopropylmethyl)-5-[[5-fluoro-3-[(9-methylsulfonyl-3,9-diazabicyclo[3.3.1]nonan-3-yl)methyl]-2-pyridinyl]oxy]benzotriazole.
What is the SMILES notation for 4-bromo-1-(cyclopropylmethyl)-5-[[5-fluoro-3-[(9-methylsulfonyl-3,9-diazabicyclo[3.3.1]nonan-3-yl)methyl]-2-pyridinyl]oxy]benzotriazole?
The canonical SMILES for 4-bromo-1-(cyclopropylmethyl)-5-[[5-fluoro-3-[(9-methylsulfonyl-3,9-diazabicyclo[3.3.1]nonan-3-yl)methyl]-2-pyridinyl]oxy]benzotriazole is CS(=O)(=O)N1C2CCCC1CN(Cc1cc(F)cnc1Oc1ccc3c(nnn3CC3CC3)c1Br)C2.
What is the InChIKey of 4-bromo-1-(cyclopropylmethyl)-5-[[5-fluoro-3-[(9-methylsulfonyl-3,9-diazabicyclo[3.3.1]nonan-3-yl)methyl]-2-pyridinyl]oxy]benzotriazole?
The InChIKey is CYKYGPKGSUKWJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28BrFN6O3S/c1-36(33,34)32-18-3-2-4-19(32)14-30(13-18)12-16-9-17(26)10-27-24(16)35-21-8-7-20-23(22(21)25)28-29-31(20)11-15-5-6-15/h7-10,15,18-19H,2-6,11-14H2,1H3.
What are the key properties of 4-bromo-1-(cyclopropylmethyl)-5-[[5-fluoro-3-[(9-methylsulfonyl-3,9-diazabicyclo[3.3.1]nonan-3-yl)methyl]-2-pyridinyl]oxy]benzotriazole?
4-bromo-1-(cyclopropylmethyl)-5-[[5-fluoro-3-[(9-methylsulfonyl-3,9-diazabicyclo[3.3.1]nonan-3-yl)methyl]-2-pyridinyl]oxy]benzotriazole has a molecular weight of 579.50 g/mol, XLogP of 3.93, 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-[[5-fluoro-3-[(9-methylsulfonyl-3,9-diazabicyclo[3.3.1]nonan-3-yl)methyl]-2-pyridinyl]oxy]benzotriazole is sourced from PubChem (CID 67968305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).