1-[[2-[4-bromo-1-(cyclopropylmethyl)benzotriazol-5-yl]oxy-3-pyridinyl]methyl]-4-fluoropyrrolidin-3-ol

C20H21BrFN5O2 — CID 50995281

IUPAC1-[[2-[4-bromo-1-(cyclopropylmethyl)benzotriazol-5-yl]oxy-3-pyridinyl]methyl]-4-fluoropyrrolidin-3-ol
SMILESOC1CN(Cc2cccnc2Oc2ccc3c(nnn3CC3CC3)c2Br)CC1F
InChIInChI=1S/C20H21BrFN5O2/c21-18-17(6-5-15-19(18)24-25-27(15)8-12-3-4-12)29-20-13(2-1-7-23-20)9-26-10-14(22)16(28)11-26/h1-2,5-7,12,14,16,28H,3-4,8-11H2
InChIKeyLKWWIDJRPPKDOB-UHFFFAOYSA-N
MW462.32 g/mol
LogP3.31
Rot. Bonds6

About 1-[[2-[4-bromo-1-(cyclopropylmethyl)benzotriazol-5-yl]oxy-3-pyridinyl]methyl]-4-fluoropyrrolidin-3-ol

1-[[2-[4-bromo-1-(cyclopropylmethyl)benzotriazol-5-yl]oxy-3-pyridinyl]methyl]-4-fluoropyrrolidin-3-ol (PubChem CID 50995281) has the molecular formula C20H21BrFN5O2 and a molecular weight of 462.32 g/mol. Its IUPAC name is 1-[[2-[4-bromo-1-(cyclopropylmethyl)benzotriazol-5-yl]oxy-3-pyridinyl]methyl]-4-fluoropyrrolidin-3-ol.

Molecular Properties

Compound Name1-[[2-[4-bromo-1-(cyclopropylmethyl)benzotriazol-5-yl]oxy-3-pyridinyl]methyl]-4-fluoropyrrolidin-3-ol
PubChem CID50995281
Molecular FormulaC20H21BrFN5O2
Molecular Weight462.32 g/mol
Exact Mass461.09
IUPAC Name1-[[2-[4-bromo-1-(cyclopropylmethyl)benzotriazol-5-yl]oxy-3-pyridinyl]methyl]-4-fluoropyrrolidin-3-ol
SMILESOC1CN(Cc2cccnc2Oc2ccc3c(nnn3CC3CC3)c2Br)CC1F
InChIInChI=1S/C20H21BrFN5O2/c21-18-17(6-5-15-19(18)24-25-27(15)8-12-3-4-12)29-20-13(2-1-7-23-20)9-26-10-14(22)16(28)11-26/h1-2,5-7,12,14,16,28H,3-4,8-11H2
InChIKeyLKWWIDJRPPKDOB-UHFFFAOYSA-N
XLogP3.31
TPSA76.30 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.32
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[[2-[4-bromo-1-(cyclopropylmethyl)benzotriazol-5-yl]oxy-3-pyridinyl]methyl]-4-fluoropyrrolidin-3-ol?
The IUPAC name of 1-[[2-[4-bromo-1-(cyclopropylmethyl)benzotriazol-5-yl]oxy-3-pyridinyl]methyl]-4-fluoropyrrolidin-3-ol (CID 50995281) is 1-[[2-[4-bromo-1-(cyclopropylmethyl)benzotriazol-5-yl]oxy-3-pyridinyl]methyl]-4-fluoropyrrolidin-3-ol.
What is the SMILES notation for 1-[[2-[4-bromo-1-(cyclopropylmethyl)benzotriazol-5-yl]oxy-3-pyridinyl]methyl]-4-fluoropyrrolidin-3-ol?
The canonical SMILES for 1-[[2-[4-bromo-1-(cyclopropylmethyl)benzotriazol-5-yl]oxy-3-pyridinyl]methyl]-4-fluoropyrrolidin-3-ol is OC1CN(Cc2cccnc2Oc2ccc3c(nnn3CC3CC3)c2Br)CC1F.
What is the InChIKey of 1-[[2-[4-bromo-1-(cyclopropylmethyl)benzotriazol-5-yl]oxy-3-pyridinyl]methyl]-4-fluoropyrrolidin-3-ol?
The InChIKey is LKWWIDJRPPKDOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrFN5O2/c21-18-17(6-5-15-19(18)24-25-27(15)8-12-3-4-12)29-20-13(2-1-7-23-20)9-26-10-14(22)16(28)11-26/h1-2,5-7,12,14,16,28H,3-4,8-11H2.
What are the key properties of 1-[[2-[4-bromo-1-(cyclopropylmethyl)benzotriazol-5-yl]oxy-3-pyridinyl]methyl]-4-fluoropyrrolidin-3-ol?
1-[[2-[4-bromo-1-(cyclopropylmethyl)benzotriazol-5-yl]oxy-3-pyridinyl]methyl]-4-fluoropyrrolidin-3-ol has a molecular weight of 462.32 g/mol, XLogP of 3.31, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-[4-bromo-1-(cyclopropylmethyl)benzotriazol-5-yl]oxy-3-pyridinyl]methyl]-4-fluoropyrrolidin-3-ol is sourced from PubChem (CID 50995281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).