(2S)-1-[4-[[2-[4-bromo-1-(cyclopropylmethyl)benzotriazol-5-yl]oxy-5-fluoro-3-pyridinyl]methyl]piperazin-1-yl]-2-hydroxypropan-1-one

C23H26BrFN6O3 — CID 67955976

IUPAC(2S)-1-[4-[[2-[4-bromo-1-(cyclopropylmethyl)benzotriazol-5-yl]oxy-5-fluoro-3-pyridinyl]methyl]piperazin-1-yl]-2-hydroxypropan-1-one
SMILESC[C@H](O)C(=O)N1CCN(Cc2cc(F)cnc2Oc2ccc3c(nnn3CC3CC3)c2Br)CC1
InChIInChI=1S/C23H26BrFN6O3/c1-14(32)23(33)30-8-6-29(7-9-30)13-16-10-17(25)11-26-22(16)34-19-5-4-18-21(20(19)24)27-28-31(18)12-15-2-3-15/h4-5,10-11,14-15,32H,2-3,6-9,12-13H2,1H3/t14-/m0/s1
InChIKeyDIMYIOFOKXMSET-AWEZNQCLSA-N
MW533.40 g/mol
LogP2.96
Rot. Bonds7

About (2S)-1-[4-[[2-[4-bromo-1-(cyclopropylmethyl)benzotriazol-5-yl]oxy-5-fluoro-3-pyridinyl]methyl]piperazin-1-yl]-2-hydroxypropan-1-one

(2S)-1-[4-[[2-[4-bromo-1-(cyclopropylmethyl)benzotriazol-5-yl]oxy-5-fluoro-3-pyridinyl]methyl]piperazin-1-yl]-2-hydroxypropan-1-one (PubChem CID 67955976) has the molecular formula C23H26BrFN6O3 and a molecular weight of 533.40 g/mol. Its IUPAC name is (2S)-1-[4-[[2-[4-bromo-1-(cyclopropylmethyl)benzotriazol-5-yl]oxy-5-fluoro-3-pyridinyl]methyl]piperazin-1-yl]-2-hydroxypropan-1-one.

Molecular Properties

Compound Name(2S)-1-[4-[[2-[4-bromo-1-(cyclopropylmethyl)benzotriazol-5-yl]oxy-5-fluoro-3-pyridinyl]methyl]piperazin-1-yl]-2-hydroxypropan-1-one
PubChem CID67955976
Molecular FormulaC23H26BrFN6O3
Molecular Weight533.40 g/mol
Exact Mass532.12
IUPAC Name(2S)-1-[4-[[2-[4-bromo-1-(cyclopropylmethyl)benzotriazol-5-yl]oxy-5-fluoro-3-pyridinyl]methyl]piperazin-1-yl]-2-hydroxypropan-1-one
SMILESC[C@H](O)C(=O)N1CCN(Cc2cc(F)cnc2Oc2ccc3c(nnn3CC3CC3)c2Br)CC1
InChIInChI=1S/C23H26BrFN6O3/c1-14(32)23(33)30-8-6-29(7-9-30)13-16-10-17(25)11-26-22(16)34-19-5-4-18-21(20(19)24)27-28-31(18)12-15-2-3-15/h4-5,10-11,14-15,32H,2-3,6-9,12-13H2,1H3/t14-/m0/s1
InChIKeyDIMYIOFOKXMSET-AWEZNQCLSA-N
XLogP2.96
TPSA96.61 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.40
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (2S)-1-[4-[[2-[4-bromo-1-(cyclopropylmethyl)benzotriazol-5-yl]oxy-5-fluoro-3-pyridinyl]methyl]piperazin-1-yl]-2-hydroxypropan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[4-[[2-[4-bromo-1-(cyclopropylmethyl)benzotriazol-5-yl]oxy-5-fluoro-3-pyridinyl]methyl]piperazin-1-yl]-2-hydroxypropan-1-one?
The IUPAC name of (2S)-1-[4-[[2-[4-bromo-1-(cyclopropylmethyl)benzotriazol-5-yl]oxy-5-fluoro-3-pyridinyl]methyl]piperazin-1-yl]-2-hydroxypropan-1-one (CID 67955976) is (2S)-1-[4-[[2-[4-bromo-1-(cyclopropylmethyl)benzotriazol-5-yl]oxy-5-fluoro-3-pyridinyl]methyl]piperazin-1-yl]-2-hydroxypropan-1-one.
What is the SMILES notation for (2S)-1-[4-[[2-[4-bromo-1-(cyclopropylmethyl)benzotriazol-5-yl]oxy-5-fluoro-3-pyridinyl]methyl]piperazin-1-yl]-2-hydroxypropan-1-one?
The canonical SMILES for (2S)-1-[4-[[2-[4-bromo-1-(cyclopropylmethyl)benzotriazol-5-yl]oxy-5-fluoro-3-pyridinyl]methyl]piperazin-1-yl]-2-hydroxypropan-1-one is C[C@H](O)C(=O)N1CCN(Cc2cc(F)cnc2Oc2ccc3c(nnn3CC3CC3)c2Br)CC1.
What is the InChIKey of (2S)-1-[4-[[2-[4-bromo-1-(cyclopropylmethyl)benzotriazol-5-yl]oxy-5-fluoro-3-pyridinyl]methyl]piperazin-1-yl]-2-hydroxypropan-1-one?
The InChIKey is DIMYIOFOKXMSET-AWEZNQCLSA-N. The full InChI is InChI=1S/C23H26BrFN6O3/c1-14(32)23(33)30-8-6-29(7-9-30)13-16-10-17(25)11-26-22(16)34-19-5-4-18-21(20(19)24)27-28-31(18)12-15-2-3-15/h4-5,10-11,14-15,32H,2-3,6-9,12-13H2,1H3/t14-/m0/s1.
What are the key properties of (2S)-1-[4-[[2-[4-bromo-1-(cyclopropylmethyl)benzotriazol-5-yl]oxy-5-fluoro-3-pyridinyl]methyl]piperazin-1-yl]-2-hydroxypropan-1-one?
(2S)-1-[4-[[2-[4-bromo-1-(cyclopropylmethyl)benzotriazol-5-yl]oxy-5-fluoro-3-pyridinyl]methyl]piperazin-1-yl]-2-hydroxypropan-1-one has a molecular weight of 533.40 g/mol, XLogP of 2.96, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[4-[[2-[4-bromo-1-(cyclopropylmethyl)benzotriazol-5-yl]oxy-5-fluoro-3-pyridinyl]methyl]piperazin-1-yl]-2-hydroxypropan-1-one is sourced from PubChem (CID 67955976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).