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

C20H20BrF2N5O — CID 50995100

IUPAC4-bromo-1-(cyclopropylmethyl)-5-[[3-[(3,3-difluoropyrrolidin-1-yl)methyl]-2-pyridinyl]oxy]benzotriazole
SMILESFC1(F)CCN(Cc2cccnc2Oc2ccc3c(nnn3CC3CC3)c2Br)C1
InChIInChI=1S/C20H20BrF2N5O/c21-17-16(6-5-15-18(17)25-26-28(15)10-13-3-4-13)29-19-14(2-1-8-24-19)11-27-9-7-20(22,23)12-27/h1-2,5-6,8,13H,3-4,7,9-12H2
InChIKeyPDKHYULMYFDJMU-UHFFFAOYSA-N
MW464.31 g/mol
LogP4.63
Rot. Bonds6

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

4-bromo-1-(cyclopropylmethyl)-5-[[3-[(3,3-difluoropyrrolidin-1-yl)methyl]-2-pyridinyl]oxy]benzotriazole (PubChem CID 50995100) has the molecular formula C20H20BrF2N5O and a molecular weight of 464.31 g/mol. Its IUPAC name is 4-bromo-1-(cyclopropylmethyl)-5-[[3-[(3,3-difluoropyrrolidin-1-yl)methyl]-2-pyridinyl]oxy]benzotriazole.

Molecular Properties

Compound Name4-bromo-1-(cyclopropylmethyl)-5-[[3-[(3,3-difluoropyrrolidin-1-yl)methyl]-2-pyridinyl]oxy]benzotriazole
PubChem CID50995100
Molecular FormulaC20H20BrF2N5O
Molecular Weight464.31 g/mol
Exact Mass463.08
IUPAC Name4-bromo-1-(cyclopropylmethyl)-5-[[3-[(3,3-difluoropyrrolidin-1-yl)methyl]-2-pyridinyl]oxy]benzotriazole
SMILESFC1(F)CCN(Cc2cccnc2Oc2ccc3c(nnn3CC3CC3)c2Br)C1
InChIInChI=1S/C20H20BrF2N5O/c21-17-16(6-5-15-18(17)25-26-28(15)10-13-3-4-13)29-19-14(2-1-8-24-19)11-27-9-7-20(22,23)12-27/h1-2,5-6,8,13H,3-4,7,9-12H2
InChIKeyPDKHYULMYFDJMU-UHFFFAOYSA-N
XLogP4.63
TPSA56.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.31
LogP ≤ 54.63
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-difluoropyrrolidin-1-yl)methyl]-2-pyridinyl]oxy]benzotriazole?
The IUPAC name of 4-bromo-1-(cyclopropylmethyl)-5-[[3-[(3,3-difluoropyrrolidin-1-yl)methyl]-2-pyridinyl]oxy]benzotriazole (CID 50995100) is 4-bromo-1-(cyclopropylmethyl)-5-[[3-[(3,3-difluoropyrrolidin-1-yl)methyl]-2-pyridinyl]oxy]benzotriazole.
What is the SMILES notation for 4-bromo-1-(cyclopropylmethyl)-5-[[3-[(3,3-difluoropyrrolidin-1-yl)methyl]-2-pyridinyl]oxy]benzotriazole?
The canonical SMILES for 4-bromo-1-(cyclopropylmethyl)-5-[[3-[(3,3-difluoropyrrolidin-1-yl)methyl]-2-pyridinyl]oxy]benzotriazole is FC1(F)CCN(Cc2cccnc2Oc2ccc3c(nnn3CC3CC3)c2Br)C1.
What is the InChIKey of 4-bromo-1-(cyclopropylmethyl)-5-[[3-[(3,3-difluoropyrrolidin-1-yl)methyl]-2-pyridinyl]oxy]benzotriazole?
The InChIKey is PDKHYULMYFDJMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BrF2N5O/c21-17-16(6-5-15-18(17)25-26-28(15)10-13-3-4-13)29-19-14(2-1-8-24-19)11-27-9-7-20(22,23)12-27/h1-2,5-6,8,13H,3-4,7,9-12H2.
What are the key properties of 4-bromo-1-(cyclopropylmethyl)-5-[[3-[(3,3-difluoropyrrolidin-1-yl)methyl]-2-pyridinyl]oxy]benzotriazole?
4-bromo-1-(cyclopropylmethyl)-5-[[3-[(3,3-difluoropyrrolidin-1-yl)methyl]-2-pyridinyl]oxy]benzotriazole has a molecular weight of 464.31 g/mol, XLogP of 4.63, 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-difluoropyrrolidin-1-yl)methyl]-2-pyridinyl]oxy]benzotriazole is sourced from PubChem (CID 50995100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).