6-[4-(4-acetylphenyl)piperazin-1-yl]-5-fluoro-1-[3-(methylamino)cyclobutyl]pyrrolo[2,3-b]pyridine-3-carbonitrile

C25H27FN6O — CID 139415960

IUPAC6-[4-(4-acetylphenyl)piperazin-1-yl]-5-fluoro-1-[3-(methylamino)cyclobutyl]pyrrolo[2,3-b]pyridine-3-carbonitrile
SMILESCNC1CC(n2cc(C#N)c3cc(F)c(N4CCN(c5ccc(C(C)=O)cc5)CC4)nc32)C1
InChIInChI=1S/C25H27FN6O/c1-16(33)17-3-5-20(6-4-17)30-7-9-31(10-8-30)25-23(26)13-22-18(14-27)15-32(24(22)29-25)21-11-19(12-21)28-2/h3-6,13,15,19,21,28H,7-12H2,1-2H3
InChIKeyAYIMKRPUNAEREZ-UHFFFAOYSA-N
MW446.53 g/mol
LogP3.50
Rot. Bonds5

About 6-[4-(4-acetylphenyl)piperazin-1-yl]-5-fluoro-1-[3-(methylamino)cyclobutyl]pyrrolo[2,3-b]pyridine-3-carbonitrile

6-[4-(4-acetylphenyl)piperazin-1-yl]-5-fluoro-1-[3-(methylamino)cyclobutyl]pyrrolo[2,3-b]pyridine-3-carbonitrile (PubChem CID 139415960) has the molecular formula C25H27FN6O and a molecular weight of 446.53 g/mol. Its IUPAC name is 6-[4-(4-acetylphenyl)piperazin-1-yl]-5-fluoro-1-[3-(methylamino)cyclobutyl]pyrrolo[2,3-b]pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[4-(4-acetylphenyl)piperazin-1-yl]-5-fluoro-1-[3-(methylamino)cyclobutyl]pyrrolo[2,3-b]pyridine-3-carbonitrile
PubChem CID139415960
Molecular FormulaC25H27FN6O
Molecular Weight446.53 g/mol
Exact Mass446.22
IUPAC Name6-[4-(4-acetylphenyl)piperazin-1-yl]-5-fluoro-1-[3-(methylamino)cyclobutyl]pyrrolo[2,3-b]pyridine-3-carbonitrile
SMILESCNC1CC(n2cc(C#N)c3cc(F)c(N4CCN(c5ccc(C(C)=O)cc5)CC4)nc32)C1
InChIInChI=1S/C25H27FN6O/c1-16(33)17-3-5-20(6-4-17)30-7-9-31(10-8-30)25-23(26)13-22-18(14-27)15-32(24(22)29-25)21-11-19(12-21)28-2/h3-6,13,15,19,21,28H,7-12H2,1-2H3
InChIKeyAYIMKRPUNAEREZ-UHFFFAOYSA-N
XLogP3.50
TPSA77.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.53
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[4-(4-acetylphenyl)piperazin-1-yl]-5-fluoro-1-[3-(methylamino)cyclobutyl]pyrrolo[2,3-b]pyridine-3-carbonitrile?
The IUPAC name of 6-[4-(4-acetylphenyl)piperazin-1-yl]-5-fluoro-1-[3-(methylamino)cyclobutyl]pyrrolo[2,3-b]pyridine-3-carbonitrile (CID 139415960) is 6-[4-(4-acetylphenyl)piperazin-1-yl]-5-fluoro-1-[3-(methylamino)cyclobutyl]pyrrolo[2,3-b]pyridine-3-carbonitrile.
What is the SMILES notation for 6-[4-(4-acetylphenyl)piperazin-1-yl]-5-fluoro-1-[3-(methylamino)cyclobutyl]pyrrolo[2,3-b]pyridine-3-carbonitrile?
The canonical SMILES for 6-[4-(4-acetylphenyl)piperazin-1-yl]-5-fluoro-1-[3-(methylamino)cyclobutyl]pyrrolo[2,3-b]pyridine-3-carbonitrile is CNC1CC(n2cc(C#N)c3cc(F)c(N4CCN(c5ccc(C(C)=O)cc5)CC4)nc32)C1.
What is the InChIKey of 6-[4-(4-acetylphenyl)piperazin-1-yl]-5-fluoro-1-[3-(methylamino)cyclobutyl]pyrrolo[2,3-b]pyridine-3-carbonitrile?
The InChIKey is AYIMKRPUNAEREZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN6O/c1-16(33)17-3-5-20(6-4-17)30-7-9-31(10-8-30)25-23(26)13-22-18(14-27)15-32(24(22)29-25)21-11-19(12-21)28-2/h3-6,13,15,19,21,28H,7-12H2,1-2H3.
What are the key properties of 6-[4-(4-acetylphenyl)piperazin-1-yl]-5-fluoro-1-[3-(methylamino)cyclobutyl]pyrrolo[2,3-b]pyridine-3-carbonitrile?
6-[4-(4-acetylphenyl)piperazin-1-yl]-5-fluoro-1-[3-(methylamino)cyclobutyl]pyrrolo[2,3-b]pyridine-3-carbonitrile has a molecular weight of 446.53 g/mol, XLogP of 3.50, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(4-acetylphenyl)piperazin-1-yl]-5-fluoro-1-[3-(methylamino)cyclobutyl]pyrrolo[2,3-b]pyridine-3-carbonitrile is sourced from PubChem (CID 139415960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).