4-bromo-5-[[5-chloro-3-(piperidin-1-ylmethyl)-2-pyridinyl]oxy]-1-(cyclopropylmethyl)benzotriazole

C21H23BrClN5O — CID 50995475

IUPAC4-bromo-5-[[5-chloro-3-(piperidin-1-ylmethyl)-2-pyridinyl]oxy]-1-(cyclopropylmethyl)benzotriazole
SMILESClc1cnc(Oc2ccc3c(nnn3CC3CC3)c2Br)c(CN2CCCCC2)c1
InChIInChI=1S/C21H23BrClN5O/c22-19-18(7-6-17-20(19)25-26-28(17)12-14-4-5-14)29-21-15(10-16(23)11-24-21)13-27-8-2-1-3-9-27/h6-7,10-11,14H,1-5,8-9,12-13H2
InChIKeyIVGQYDKBAULJPU-UHFFFAOYSA-N
MW476.81 g/mol
LogP5.43
Rot. Bonds6

About 4-bromo-5-[[5-chloro-3-(piperidin-1-ylmethyl)-2-pyridinyl]oxy]-1-(cyclopropylmethyl)benzotriazole

4-bromo-5-[[5-chloro-3-(piperidin-1-ylmethyl)-2-pyridinyl]oxy]-1-(cyclopropylmethyl)benzotriazole (PubChem CID 50995475) has the molecular formula C21H23BrClN5O and a molecular weight of 476.81 g/mol. Its IUPAC name is 4-bromo-5-[[5-chloro-3-(piperidin-1-ylmethyl)-2-pyridinyl]oxy]-1-(cyclopropylmethyl)benzotriazole.

Molecular Properties

Compound Name4-bromo-5-[[5-chloro-3-(piperidin-1-ylmethyl)-2-pyridinyl]oxy]-1-(cyclopropylmethyl)benzotriazole
PubChem CID50995475
Molecular FormulaC21H23BrClN5O
Molecular Weight476.81 g/mol
Exact Mass475.08
IUPAC Name4-bromo-5-[[5-chloro-3-(piperidin-1-ylmethyl)-2-pyridinyl]oxy]-1-(cyclopropylmethyl)benzotriazole
SMILESClc1cnc(Oc2ccc3c(nnn3CC3CC3)c2Br)c(CN2CCCCC2)c1
InChIInChI=1S/C21H23BrClN5O/c22-19-18(7-6-17-20(19)25-26-28(17)12-14-4-5-14)29-21-15(10-16(23)11-24-21)13-27-8-2-1-3-9-27/h6-7,10-11,14H,1-5,8-9,12-13H2
InChIKeyIVGQYDKBAULJPU-UHFFFAOYSA-N
XLogP5.43
TPSA56.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.81
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-[[5-chloro-3-(piperidin-1-ylmethyl)-2-pyridinyl]oxy]-1-(cyclopropylmethyl)benzotriazole?
The IUPAC name of 4-bromo-5-[[5-chloro-3-(piperidin-1-ylmethyl)-2-pyridinyl]oxy]-1-(cyclopropylmethyl)benzotriazole (CID 50995475) is 4-bromo-5-[[5-chloro-3-(piperidin-1-ylmethyl)-2-pyridinyl]oxy]-1-(cyclopropylmethyl)benzotriazole.
What is the SMILES notation for 4-bromo-5-[[5-chloro-3-(piperidin-1-ylmethyl)-2-pyridinyl]oxy]-1-(cyclopropylmethyl)benzotriazole?
The canonical SMILES for 4-bromo-5-[[5-chloro-3-(piperidin-1-ylmethyl)-2-pyridinyl]oxy]-1-(cyclopropylmethyl)benzotriazole is Clc1cnc(Oc2ccc3c(nnn3CC3CC3)c2Br)c(CN2CCCCC2)c1.
What is the InChIKey of 4-bromo-5-[[5-chloro-3-(piperidin-1-ylmethyl)-2-pyridinyl]oxy]-1-(cyclopropylmethyl)benzotriazole?
The InChIKey is IVGQYDKBAULJPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23BrClN5O/c22-19-18(7-6-17-20(19)25-26-28(17)12-14-4-5-14)29-21-15(10-16(23)11-24-21)13-27-8-2-1-3-9-27/h6-7,10-11,14H,1-5,8-9,12-13H2.
What are the key properties of 4-bromo-5-[[5-chloro-3-(piperidin-1-ylmethyl)-2-pyridinyl]oxy]-1-(cyclopropylmethyl)benzotriazole?
4-bromo-5-[[5-chloro-3-(piperidin-1-ylmethyl)-2-pyridinyl]oxy]-1-(cyclopropylmethyl)benzotriazole has a molecular weight of 476.81 g/mol, XLogP of 5.43, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-[[5-chloro-3-(piperidin-1-ylmethyl)-2-pyridinyl]oxy]-1-(cyclopropylmethyl)benzotriazole is sourced from PubChem (CID 50995475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).