1-[4-[[2-[4-bromo-1-(cyclopropylmethyl)benzotriazol-5-yl]oxy-5-chloro-3-pyridinyl]methyl]piperazin-1-yl]-2-hydroxy-2-methylpropan-1-one

C24H28BrClN6O3 — CID 67955186

IUPAC1-[4-[[2-[4-bromo-1-(cyclopropylmethyl)benzotriazol-5-yl]oxy-5-chloro-3-pyridinyl]methyl]piperazin-1-yl]-2-hydroxy-2-methylpropan-1-one
SMILESCC(C)(O)C(=O)N1CCN(Cc2cc(Cl)cnc2Oc2ccc3c(nnn3CC3CC3)c2Br)CC1
InChIInChI=1S/C24H28BrClN6O3/c1-24(2,34)23(33)31-9-7-30(8-10-31)14-16-11-17(26)12-27-22(16)35-19-6-5-18-21(20(19)25)28-29-32(18)13-15-3-4-15/h5-6,11-12,15,34H,3-4,7-10,13-14H2,1-2H3
InChIKeySXHVKBJDKPBYBZ-UHFFFAOYSA-N
MW563.88 g/mol
LogP3.86
Rot. Bonds7

About 1-[4-[[2-[4-bromo-1-(cyclopropylmethyl)benzotriazol-5-yl]oxy-5-chloro-3-pyridinyl]methyl]piperazin-1-yl]-2-hydroxy-2-methylpropan-1-one

1-[4-[[2-[4-bromo-1-(cyclopropylmethyl)benzotriazol-5-yl]oxy-5-chloro-3-pyridinyl]methyl]piperazin-1-yl]-2-hydroxy-2-methylpropan-1-one (PubChem CID 67955186) has the molecular formula C24H28BrClN6O3 and a molecular weight of 563.88 g/mol. Its IUPAC name is 1-[4-[[2-[4-bromo-1-(cyclopropylmethyl)benzotriazol-5-yl]oxy-5-chloro-3-pyridinyl]methyl]piperazin-1-yl]-2-hydroxy-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[4-[[2-[4-bromo-1-(cyclopropylmethyl)benzotriazol-5-yl]oxy-5-chloro-3-pyridinyl]methyl]piperazin-1-yl]-2-hydroxy-2-methylpropan-1-one
PubChem CID67955186
Molecular FormulaC24H28BrClN6O3
Molecular Weight563.88 g/mol
Exact Mass562.11
IUPAC Name1-[4-[[2-[4-bromo-1-(cyclopropylmethyl)benzotriazol-5-yl]oxy-5-chloro-3-pyridinyl]methyl]piperazin-1-yl]-2-hydroxy-2-methylpropan-1-one
SMILESCC(C)(O)C(=O)N1CCN(Cc2cc(Cl)cnc2Oc2ccc3c(nnn3CC3CC3)c2Br)CC1
InChIInChI=1S/C24H28BrClN6O3/c1-24(2,34)23(33)31-9-7-30(8-10-31)14-16-11-17(26)12-27-22(16)35-19-6-5-18-21(20(19)25)28-29-32(18)13-15-3-4-15/h5-6,11-12,15,34H,3-4,7-10,13-14H2,1-2H3
InChIKeySXHVKBJDKPBYBZ-UHFFFAOYSA-N
XLogP3.86
TPSA96.61 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.88
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 1-[4-[[2-[4-bromo-1-(cyclopropylmethyl)benzotriazol-5-yl]oxy-5-chloro-3-pyridinyl]methyl]piperazin-1-yl]-2-hydroxy-2-methylpropan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[2-[4-bromo-1-(cyclopropylmethyl)benzotriazol-5-yl]oxy-5-chloro-3-pyridinyl]methyl]piperazin-1-yl]-2-hydroxy-2-methylpropan-1-one?
The IUPAC name of 1-[4-[[2-[4-bromo-1-(cyclopropylmethyl)benzotriazol-5-yl]oxy-5-chloro-3-pyridinyl]methyl]piperazin-1-yl]-2-hydroxy-2-methylpropan-1-one (CID 67955186) is 1-[4-[[2-[4-bromo-1-(cyclopropylmethyl)benzotriazol-5-yl]oxy-5-chloro-3-pyridinyl]methyl]piperazin-1-yl]-2-hydroxy-2-methylpropan-1-one.
What is the SMILES notation for 1-[4-[[2-[4-bromo-1-(cyclopropylmethyl)benzotriazol-5-yl]oxy-5-chloro-3-pyridinyl]methyl]piperazin-1-yl]-2-hydroxy-2-methylpropan-1-one?
The canonical SMILES for 1-[4-[[2-[4-bromo-1-(cyclopropylmethyl)benzotriazol-5-yl]oxy-5-chloro-3-pyridinyl]methyl]piperazin-1-yl]-2-hydroxy-2-methylpropan-1-one is CC(C)(O)C(=O)N1CCN(Cc2cc(Cl)cnc2Oc2ccc3c(nnn3CC3CC3)c2Br)CC1.
What is the InChIKey of 1-[4-[[2-[4-bromo-1-(cyclopropylmethyl)benzotriazol-5-yl]oxy-5-chloro-3-pyridinyl]methyl]piperazin-1-yl]-2-hydroxy-2-methylpropan-1-one?
The InChIKey is SXHVKBJDKPBYBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28BrClN6O3/c1-24(2,34)23(33)31-9-7-30(8-10-31)14-16-11-17(26)12-27-22(16)35-19-6-5-18-21(20(19)25)28-29-32(18)13-15-3-4-15/h5-6,11-12,15,34H,3-4,7-10,13-14H2,1-2H3.
What are the key properties of 1-[4-[[2-[4-bromo-1-(cyclopropylmethyl)benzotriazol-5-yl]oxy-5-chloro-3-pyridinyl]methyl]piperazin-1-yl]-2-hydroxy-2-methylpropan-1-one?
1-[4-[[2-[4-bromo-1-(cyclopropylmethyl)benzotriazol-5-yl]oxy-5-chloro-3-pyridinyl]methyl]piperazin-1-yl]-2-hydroxy-2-methylpropan-1-one has a molecular weight of 563.88 g/mol, XLogP of 3.86, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[2-[4-bromo-1-(cyclopropylmethyl)benzotriazol-5-yl]oxy-5-chloro-3-pyridinyl]methyl]piperazin-1-yl]-2-hydroxy-2-methylpropan-1-one is sourced from PubChem (CID 67955186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).