4-[[4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]-N-hydroxybenzamide

C26H26FN5O2 — CID 122584735

IUPAC4-[[4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]-N-hydroxybenzamide
SMILESO=C(NO)c1ccc(Cn2ccc3c(N4CCN(Cc5ccccc5F)CC4)ccnc32)cc1
InChIInChI=1S/C26H26FN5O2/c27-23-4-2-1-3-21(23)18-30-13-15-31(16-14-30)24-9-11-28-25-22(24)10-12-32(25)17-19-5-7-20(8-6-19)26(33)29-34/h1-12,34H,13-18H2,(H,29,33)
InChIKeyMMOMKPFJRQZYOJ-UHFFFAOYSA-N
MW459.53 g/mol
LogP3.66
Rot. Bonds6

About 4-[[4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]-N-hydroxybenzamide

4-[[4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]-N-hydroxybenzamide (PubChem CID 122584735) has the molecular formula C26H26FN5O2 and a molecular weight of 459.53 g/mol. Its IUPAC name is 4-[[4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]-N-hydroxybenzamide.

Molecular Properties

Compound Name4-[[4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]-N-hydroxybenzamide
PubChem CID122584735
Molecular FormulaC26H26FN5O2
Molecular Weight459.53 g/mol
Exact Mass459.21
IUPAC Name4-[[4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]-N-hydroxybenzamide
SMILESO=C(NO)c1ccc(Cn2ccc3c(N4CCN(Cc5ccccc5F)CC4)ccnc32)cc1
InChIInChI=1S/C26H26FN5O2/c27-23-4-2-1-3-21(23)18-30-13-15-31(16-14-30)24-9-11-28-25-22(24)10-12-32(25)17-19-5-7-20(8-6-19)26(33)29-34/h1-12,34H,13-18H2,(H,29,33)
InChIKeyMMOMKPFJRQZYOJ-UHFFFAOYSA-N
XLogP3.66
TPSA73.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.53
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-hydroxy-4-[[4-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]benzamide
CID 118148330
1-[4-[[4-(4-benzylpiperazin-1-yl)pyrrolo[2,3-b]pyridin-1-yl]methyl]phenyl]ethenamine
CID 144859783
4-[[4-[4-[(3-fluorophenyl)methyl]-3,5-dimethylpiperazin-1-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]-N-hydroxybenzamide
CID 123908746
4-[[4-[6-(cyclohepta-1,3,6-trien-1-ylmethyl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]-N-hydroxybenzamide
CID 123713046
4-[[4-(1-benzyl-2,6-dimethylpiperidin-4-yl)pyrrolo[2,3-b]pyridin-1-yl]methyl]-N-hydroxybenzamide
CID 123598561
N-hydroxy-4-[[4-[1-[[3-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]piperidin-4-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]benzamide
CID 122584706
N-hydroxy-4-(pyrrolo[2,3-b]pyridin-1-ylmethyl)benzamide
CID 118437647
4-[[4-[1-(2-fluoro-2-methylpropanoyl)piperidin-4-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]-N-hydroxybenzamide
CID 118148197
4-[[4-(4-ethylpiperazin-1-yl)pyrrolo[2,3-b]pyridin-1-yl]methyl]benzaldehyde
CID 144859540
N-[(2-fluorophenyl)methyl]-4-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]benzamide
CID 46157742
4-[(4-bromopyrrolo[2,3-b]pyridin-1-yl)methyl]benzoic acid
CID 118140132
2-hydroxy-4-[[4-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]benzamide
CID 135349861

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]-N-hydroxybenzamide?
The IUPAC name of 4-[[4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]-N-hydroxybenzamide (CID 122584735) is 4-[[4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]-N-hydroxybenzamide.
What is the SMILES notation for 4-[[4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]-N-hydroxybenzamide?
The canonical SMILES for 4-[[4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]-N-hydroxybenzamide is O=C(NO)c1ccc(Cn2ccc3c(N4CCN(Cc5ccccc5F)CC4)ccnc32)cc1.
What is the InChIKey of 4-[[4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]-N-hydroxybenzamide?
The InChIKey is MMOMKPFJRQZYOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FN5O2/c27-23-4-2-1-3-21(23)18-30-13-15-31(16-14-30)24-9-11-28-25-22(24)10-12-32(25)17-19-5-7-20(8-6-19)26(33)29-34/h1-12,34H,13-18H2,(H,29,33).
What are the key properties of 4-[[4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]-N-hydroxybenzamide?
4-[[4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]-N-hydroxybenzamide has a molecular weight of 459.53 g/mol, XLogP of 3.66, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]-N-hydroxybenzamide is sourced from PubChem (CID 122584735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).