4-bromo-1-(cyclopropylmethyl)-5-[[3-[(3,3-difluoropiperidin-1-yl)methyl]-2-pyridinyl]oxy]benzotriazole

C21H22BrF2N5O — CID 50994909

IUPAC4-bromo-1-(cyclopropylmethyl)-5-[[3-[(3,3-difluoropiperidin-1-yl)methyl]-2-pyridinyl]oxy]benzotriazole
SMILESFC1(F)CCCN(Cc2cccnc2Oc2ccc3c(nnn3CC3CC3)c2Br)C1
InChIInChI=1S/C21H22BrF2N5O/c22-18-17(7-6-16-19(18)26-27-29(16)11-14-4-5-14)30-20-15(3-1-9-25-20)12-28-10-2-8-21(23,24)13-28/h1,3,6-7,9,14H,2,4-5,8,10-13H2
InChIKeyFQAXAWBKIVBXFI-UHFFFAOYSA-N
MW478.34 g/mol
LogP5.02
Rot. Bonds6

About 4-bromo-1-(cyclopropylmethyl)-5-[[3-[(3,3-difluoropiperidin-1-yl)methyl]-2-pyridinyl]oxy]benzotriazole

4-bromo-1-(cyclopropylmethyl)-5-[[3-[(3,3-difluoropiperidin-1-yl)methyl]-2-pyridinyl]oxy]benzotriazole (PubChem CID 50994909) has the molecular formula C21H22BrF2N5O and a molecular weight of 478.34 g/mol. Its IUPAC name is 4-bromo-1-(cyclopropylmethyl)-5-[[3-[(3,3-difluoropiperidin-1-yl)methyl]-2-pyridinyl]oxy]benzotriazole.

Molecular Properties

Compound Name4-bromo-1-(cyclopropylmethyl)-5-[[3-[(3,3-difluoropiperidin-1-yl)methyl]-2-pyridinyl]oxy]benzotriazole
PubChem CID50994909
Molecular FormulaC21H22BrF2N5O
Molecular Weight478.34 g/mol
Exact Mass477.10
IUPAC Name4-bromo-1-(cyclopropylmethyl)-5-[[3-[(3,3-difluoropiperidin-1-yl)methyl]-2-pyridinyl]oxy]benzotriazole
SMILESFC1(F)CCCN(Cc2cccnc2Oc2ccc3c(nnn3CC3CC3)c2Br)C1
InChIInChI=1S/C21H22BrF2N5O/c22-18-17(7-6-16-19(18)26-27-29(16)11-14-4-5-14)30-20-15(3-1-9-25-20)12-28-10-2-8-21(23,24)13-28/h1,3,6-7,9,14H,2,4-5,8,10-13H2
InChIKeyFQAXAWBKIVBXFI-UHFFFAOYSA-N
XLogP5.02
TPSA56.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.34
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-(cyclopropylmethyl)-5-[[3-[(3,3-difluoropiperidin-1-yl)methyl]-2-pyridinyl]oxy]benzotriazole?
The IUPAC name of 4-bromo-1-(cyclopropylmethyl)-5-[[3-[(3,3-difluoropiperidin-1-yl)methyl]-2-pyridinyl]oxy]benzotriazole (CID 50994909) is 4-bromo-1-(cyclopropylmethyl)-5-[[3-[(3,3-difluoropiperidin-1-yl)methyl]-2-pyridinyl]oxy]benzotriazole.
What is the SMILES notation for 4-bromo-1-(cyclopropylmethyl)-5-[[3-[(3,3-difluoropiperidin-1-yl)methyl]-2-pyridinyl]oxy]benzotriazole?
The canonical SMILES for 4-bromo-1-(cyclopropylmethyl)-5-[[3-[(3,3-difluoropiperidin-1-yl)methyl]-2-pyridinyl]oxy]benzotriazole is FC1(F)CCCN(Cc2cccnc2Oc2ccc3c(nnn3CC3CC3)c2Br)C1.
What is the InChIKey of 4-bromo-1-(cyclopropylmethyl)-5-[[3-[(3,3-difluoropiperidin-1-yl)methyl]-2-pyridinyl]oxy]benzotriazole?
The InChIKey is FQAXAWBKIVBXFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22BrF2N5O/c22-18-17(7-6-16-19(18)26-27-29(16)11-14-4-5-14)30-20-15(3-1-9-25-20)12-28-10-2-8-21(23,24)13-28/h1,3,6-7,9,14H,2,4-5,8,10-13H2.
What are the key properties of 4-bromo-1-(cyclopropylmethyl)-5-[[3-[(3,3-difluoropiperidin-1-yl)methyl]-2-pyridinyl]oxy]benzotriazole?
4-bromo-1-(cyclopropylmethyl)-5-[[3-[(3,3-difluoropiperidin-1-yl)methyl]-2-pyridinyl]oxy]benzotriazole has a molecular weight of 478.34 g/mol, XLogP of 5.02, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-(cyclopropylmethyl)-5-[[3-[(3,3-difluoropiperidin-1-yl)methyl]-2-pyridinyl]oxy]benzotriazole is sourced from PubChem (CID 50994909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).