4-[4-[(3-fluorophenyl)methyl]-3,5-dimethylpiperazin-1-yl]-1-[(4-methylphenyl)methyl]pyrrolo[2,3-b]pyridine

C28H31FN4 — CID 144859478

IUPAC4-[4-[(3-fluorophenyl)methyl]-3,5-dimethylpiperazin-1-yl]-1-[(4-methylphenyl)methyl]pyrrolo[2,3-b]pyridine
SMILESCc1ccc(Cn2ccc3c(N4CC(C)N(Cc5cccc(F)c5)C(C)C4)ccnc32)cc1
InChIInChI=1S/C28H31FN4/c1-20-7-9-23(10-8-20)18-31-14-12-26-27(11-13-30-28(26)31)32-16-21(2)33(22(3)17-32)19-24-5-4-6-25(29)15-24/h4-15,21-22H,16-19H2,1-3H3
InChIKeyBUYZCJNUEZMTQT-UHFFFAOYSA-N
MW442.58 g/mol
LogP5.63
Rot. Bonds5

About 4-[4-[(3-fluorophenyl)methyl]-3,5-dimethylpiperazin-1-yl]-1-[(4-methylphenyl)methyl]pyrrolo[2,3-b]pyridine

4-[4-[(3-fluorophenyl)methyl]-3,5-dimethylpiperazin-1-yl]-1-[(4-methylphenyl)methyl]pyrrolo[2,3-b]pyridine (PubChem CID 144859478) has the molecular formula C28H31FN4 and a molecular weight of 442.58 g/mol. Its IUPAC name is 4-[4-[(3-fluorophenyl)methyl]-3,5-dimethylpiperazin-1-yl]-1-[(4-methylphenyl)methyl]pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name4-[4-[(3-fluorophenyl)methyl]-3,5-dimethylpiperazin-1-yl]-1-[(4-methylphenyl)methyl]pyrrolo[2,3-b]pyridine
PubChem CID144859478
Molecular FormulaC28H31FN4
Molecular Weight442.58 g/mol
Exact Mass442.25
IUPAC Name4-[4-[(3-fluorophenyl)methyl]-3,5-dimethylpiperazin-1-yl]-1-[(4-methylphenyl)methyl]pyrrolo[2,3-b]pyridine
SMILESCc1ccc(Cn2ccc3c(N4CC(C)N(Cc5cccc(F)c5)C(C)C4)ccnc32)cc1
InChIInChI=1S/C28H31FN4/c1-20-7-9-23(10-8-20)18-31-14-12-26-27(11-13-30-28(26)31)32-16-21(2)33(22(3)17-32)19-24-5-4-6-25(29)15-24/h4-15,21-22H,16-19H2,1-3H3
InChIKeyBUYZCJNUEZMTQT-UHFFFAOYSA-N
XLogP5.63
TPSA24.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.58
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(3-fluorophenyl)methyl]-3,5-dimethylpiperazin-1-yl]-1-[(4-methylphenyl)methyl]pyrrolo[2,3-b]pyridine?
The IUPAC name of 4-[4-[(3-fluorophenyl)methyl]-3,5-dimethylpiperazin-1-yl]-1-[(4-methylphenyl)methyl]pyrrolo[2,3-b]pyridine (CID 144859478) is 4-[4-[(3-fluorophenyl)methyl]-3,5-dimethylpiperazin-1-yl]-1-[(4-methylphenyl)methyl]pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 4-[4-[(3-fluorophenyl)methyl]-3,5-dimethylpiperazin-1-yl]-1-[(4-methylphenyl)methyl]pyrrolo[2,3-b]pyridine?
The canonical SMILES for 4-[4-[(3-fluorophenyl)methyl]-3,5-dimethylpiperazin-1-yl]-1-[(4-methylphenyl)methyl]pyrrolo[2,3-b]pyridine is Cc1ccc(Cn2ccc3c(N4CC(C)N(Cc5cccc(F)c5)C(C)C4)ccnc32)cc1.
What is the InChIKey of 4-[4-[(3-fluorophenyl)methyl]-3,5-dimethylpiperazin-1-yl]-1-[(4-methylphenyl)methyl]pyrrolo[2,3-b]pyridine?
The InChIKey is BUYZCJNUEZMTQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31FN4/c1-20-7-9-23(10-8-20)18-31-14-12-26-27(11-13-30-28(26)31)32-16-21(2)33(22(3)17-32)19-24-5-4-6-25(29)15-24/h4-15,21-22H,16-19H2,1-3H3.
What are the key properties of 4-[4-[(3-fluorophenyl)methyl]-3,5-dimethylpiperazin-1-yl]-1-[(4-methylphenyl)methyl]pyrrolo[2,3-b]pyridine?
4-[4-[(3-fluorophenyl)methyl]-3,5-dimethylpiperazin-1-yl]-1-[(4-methylphenyl)methyl]pyrrolo[2,3-b]pyridine has a molecular weight of 442.58 g/mol, XLogP of 5.63, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(3-fluorophenyl)methyl]-3,5-dimethylpiperazin-1-yl]-1-[(4-methylphenyl)methyl]pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 144859478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).