4-[[4-[4-[(3-fluorophenyl)methyl]-3,5-dimethylpiperazin-1-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]-N-hydroxybenzamide

C28H30FN5O2 — CID 123908746

IUPAC4-[[4-[4-[(3-fluorophenyl)methyl]-3,5-dimethylpiperazin-1-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]-N-hydroxybenzamide
SMILESCC1CN(c2ccnc3c2ccn3Cc2ccc(C(=O)NO)cc2)CC(C)N1Cc1cccc(F)c1
InChIInChI=1S/C28H30FN5O2/c1-19-15-33(16-20(2)34(19)18-22-4-3-5-24(29)14-22)26-10-12-30-27-25(26)11-13-32(27)17-21-6-8-23(9-7-21)28(35)31-36/h3-14,19-20,36H,15-18H2,1-2H3,(H,31,35)
InChIKeyAHCDTPASNXBUJP-UHFFFAOYSA-N
MW487.58 g/mol
LogP4.44
Rot. Bonds6

About 4-[[4-[4-[(3-fluorophenyl)methyl]-3,5-dimethylpiperazin-1-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]-N-hydroxybenzamide

4-[[4-[4-[(3-fluorophenyl)methyl]-3,5-dimethylpiperazin-1-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]-N-hydroxybenzamide (PubChem CID 123908746) has the molecular formula C28H30FN5O2 and a molecular weight of 487.58 g/mol. Its IUPAC name is 4-[[4-[4-[(3-fluorophenyl)methyl]-3,5-dimethylpiperazin-1-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]-N-hydroxybenzamide.

Molecular Properties

Compound Name4-[[4-[4-[(3-fluorophenyl)methyl]-3,5-dimethylpiperazin-1-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]-N-hydroxybenzamide
PubChem CID123908746
Molecular FormulaC28H30FN5O2
Molecular Weight487.58 g/mol
Exact Mass487.24
IUPAC Name4-[[4-[4-[(3-fluorophenyl)methyl]-3,5-dimethylpiperazin-1-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]-N-hydroxybenzamide
SMILESCC1CN(c2ccnc3c2ccn3Cc2ccc(C(=O)NO)cc2)CC(C)N1Cc1cccc(F)c1
InChIInChI=1S/C28H30FN5O2/c1-19-15-33(16-20(2)34(19)18-22-4-3-5-24(29)14-22)26-10-12-30-27-25(26)11-13-32(27)17-21-6-8-23(9-7-21)28(35)31-36/h3-14,19-20,36H,15-18H2,1-2H3,(H,31,35)
InChIKeyAHCDTPASNXBUJP-UHFFFAOYSA-N
XLogP4.44
TPSA73.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.58
LogP ≤ 54.44
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

4-[4-[(3-fluorophenyl)methyl]-3,5-dimethylpiperazin-1-yl]-1-[(4-methylphenyl)methyl]pyrrolo[2,3-b]pyridine
CID 144859478
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-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]benzamide
CID 118148330
4-[[4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]-N-hydroxybenzamide
CID 122584735
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
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
methyl 4-[[4-[1-[(3-fluorophenyl)methyl]piperidin-4-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]benzoate
CID 122584848
4-[[5-[(3R,5S)-3,5-dimethyl-4-(sulfanylmethyl)piperazin-1-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]-N-hydroxybenzamide
CID 129128693
methyl 4-[[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]benzoate
CID 122584836
methyl 4-[[4-[1-[(3-fluorophenyl)methyl]-3,6-dihydro-2H-pyridin-4-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]benzoate
CID 118148265
4-[[4-[[3-[(4-benzylpiperazin-1-yl)methyl]phenyl]methyl]-3,5-dimethylpiperazin-1-yl]methyl]-N-hydroxybenzamide
CID 144920782
4-[[(3S,5R)-3,5-dimethyl-4-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]piperazin-1-yl]methyl]-N-hydroxybenzamide
CID 118367461

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[4-[(3-fluorophenyl)methyl]-3,5-dimethylpiperazin-1-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]-N-hydroxybenzamide?
The IUPAC name of 4-[[4-[4-[(3-fluorophenyl)methyl]-3,5-dimethylpiperazin-1-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]-N-hydroxybenzamide (CID 123908746) is 4-[[4-[4-[(3-fluorophenyl)methyl]-3,5-dimethylpiperazin-1-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]-N-hydroxybenzamide.
What is the SMILES notation for 4-[[4-[4-[(3-fluorophenyl)methyl]-3,5-dimethylpiperazin-1-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]-N-hydroxybenzamide?
The canonical SMILES for 4-[[4-[4-[(3-fluorophenyl)methyl]-3,5-dimethylpiperazin-1-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]-N-hydroxybenzamide is CC1CN(c2ccnc3c2ccn3Cc2ccc(C(=O)NO)cc2)CC(C)N1Cc1cccc(F)c1.
What is the InChIKey of 4-[[4-[4-[(3-fluorophenyl)methyl]-3,5-dimethylpiperazin-1-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]-N-hydroxybenzamide?
The InChIKey is AHCDTPASNXBUJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30FN5O2/c1-19-15-33(16-20(2)34(19)18-22-4-3-5-24(29)14-22)26-10-12-30-27-25(26)11-13-32(27)17-21-6-8-23(9-7-21)28(35)31-36/h3-14,19-20,36H,15-18H2,1-2H3,(H,31,35).
What are the key properties of 4-[[4-[4-[(3-fluorophenyl)methyl]-3,5-dimethylpiperazin-1-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]-N-hydroxybenzamide?
4-[[4-[4-[(3-fluorophenyl)methyl]-3,5-dimethylpiperazin-1-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]-N-hydroxybenzamide has a molecular weight of 487.58 g/mol, XLogP of 4.44, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[4-[(3-fluorophenyl)methyl]-3,5-dimethylpiperazin-1-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]-N-hydroxybenzamide is sourced from PubChem (CID 123908746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).