2-[4-[(2,4-dimethoxyphenyl)methylamino]-2-[(2-fluorophenyl)methyl]pyrazolo[1,5-a]pyrazin-6-yl]benzonitrile

C29H24FN5O2 — CID 175980835

IUPAC2-[4-[(2,4-dimethoxyphenyl)methylamino]-2-[(2-fluorophenyl)methyl]pyrazolo[1,5-a]pyrazin-6-yl]benzonitrile
SMILESCOc1ccc(CNc2nc(-c3ccccc3C#N)cn3nc(Cc4ccccc4F)cc23)c(OC)c1
InChIInChI=1S/C29H24FN5O2/c1-36-23-12-11-21(28(15-23)37-2)17-32-29-27-14-22(13-19-7-4-6-10-25(19)30)34-35(27)18-26(33-29)24-9-5-3-8-20(24)16-31/h3-12,14-15,18H,13,17H2,1-2H3,(H,32,33)
InChIKeyJGNQIHJCDOHCBR-UHFFFAOYSA-N
MW493.54 g/mol
LogP5.63
Rot. Bonds8

About 2-[4-[(2,4-dimethoxyphenyl)methylamino]-2-[(2-fluorophenyl)methyl]pyrazolo[1,5-a]pyrazin-6-yl]benzonitrile

2-[4-[(2,4-dimethoxyphenyl)methylamino]-2-[(2-fluorophenyl)methyl]pyrazolo[1,5-a]pyrazin-6-yl]benzonitrile (PubChem CID 175980835) has the molecular formula C29H24FN5O2 and a molecular weight of 493.54 g/mol. Its IUPAC name is 2-[4-[(2,4-dimethoxyphenyl)methylamino]-2-[(2-fluorophenyl)methyl]pyrazolo[1,5-a]pyrazin-6-yl]benzonitrile.

Molecular Properties

Compound Name2-[4-[(2,4-dimethoxyphenyl)methylamino]-2-[(2-fluorophenyl)methyl]pyrazolo[1,5-a]pyrazin-6-yl]benzonitrile
PubChem CID175980835
Molecular FormulaC29H24FN5O2
Molecular Weight493.54 g/mol
Exact Mass493.19
IUPAC Name2-[4-[(2,4-dimethoxyphenyl)methylamino]-2-[(2-fluorophenyl)methyl]pyrazolo[1,5-a]pyrazin-6-yl]benzonitrile
SMILESCOc1ccc(CNc2nc(-c3ccccc3C#N)cn3nc(Cc4ccccc4F)cc23)c(OC)c1
InChIInChI=1S/C29H24FN5O2/c1-36-23-12-11-21(28(15-23)37-2)17-32-29-27-14-22(13-19-7-4-6-10-25(19)30)34-35(27)18-26(33-29)24-9-5-3-8-20(24)16-31/h3-12,14-15,18H,13,17H2,1-2H3,(H,32,33)
InChIKeyJGNQIHJCDOHCBR-UHFFFAOYSA-N
XLogP5.63
TPSA84.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.54
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[(2,4-dimethoxyphenyl)methylamino]-6-methylpyridine-3-carbonitrile
CID 63362749
N-[(2,4-dimethoxyphenyl)methyl]-2-[5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-methylpyrimidin-4-amine
CID 90180616
4-N-[(2,4-dimethoxyphenyl)methyl]-5-fluoropyrimidine-2,4-diamine
CID 80829199
2-[(2,4-dimethoxyphenyl)methylamino]-4-methylbenzonitrile
CID 63362795
N-[(2,4-dimethoxyphenyl)methyl]-3-fluoro-4-methoxypyridin-2-amine
CID 155166582
5-bromo-N-[(2,4-dimethoxyphenyl)methyl]-3-fluoropyridin-2-amine
CID 104923949
3-[4-[(2,4-dimethoxyphenyl)methylamino]-2-[(1-methylpyrazol-3-yl)methyl]triazolo[4,5-c]pyridin-6-yl]benzonitrile
CID 154666417
5-[(2,4-dimethoxyphenyl)methylamino]-1,3-dimethylpyrazole-4-carbonitrile
CID 63757687
4-chloro-6-[(2,4-dimethoxyphenyl)methyl]-2-(2-fluorophenyl)pyrrolo[3,4-b]pyridin-5-ol
CID 137031394
[2-[(2,4-dimethoxyphenyl)methylamino]phenyl]methanol
CID 43743131
6-(2,4-dimethoxyphenyl)-2-(methylamino)pyridine-3-carbonitrile
CID 62196138
4-[2-(2-fluorophenyl)ethoxy]-2-methoxybenzonitrile
CID 90942860

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2,4-dimethoxyphenyl)methylamino]-2-[(2-fluorophenyl)methyl]pyrazolo[1,5-a]pyrazin-6-yl]benzonitrile?
The IUPAC name of 2-[4-[(2,4-dimethoxyphenyl)methylamino]-2-[(2-fluorophenyl)methyl]pyrazolo[1,5-a]pyrazin-6-yl]benzonitrile (CID 175980835) is 2-[4-[(2,4-dimethoxyphenyl)methylamino]-2-[(2-fluorophenyl)methyl]pyrazolo[1,5-a]pyrazin-6-yl]benzonitrile.
What is the SMILES notation for 2-[4-[(2,4-dimethoxyphenyl)methylamino]-2-[(2-fluorophenyl)methyl]pyrazolo[1,5-a]pyrazin-6-yl]benzonitrile?
The canonical SMILES for 2-[4-[(2,4-dimethoxyphenyl)methylamino]-2-[(2-fluorophenyl)methyl]pyrazolo[1,5-a]pyrazin-6-yl]benzonitrile is COc1ccc(CNc2nc(-c3ccccc3C#N)cn3nc(Cc4ccccc4F)cc23)c(OC)c1.
What is the InChIKey of 2-[4-[(2,4-dimethoxyphenyl)methylamino]-2-[(2-fluorophenyl)methyl]pyrazolo[1,5-a]pyrazin-6-yl]benzonitrile?
The InChIKey is JGNQIHJCDOHCBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24FN5O2/c1-36-23-12-11-21(28(15-23)37-2)17-32-29-27-14-22(13-19-7-4-6-10-25(19)30)34-35(27)18-26(33-29)24-9-5-3-8-20(24)16-31/h3-12,14-15,18H,13,17H2,1-2H3,(H,32,33).
What are the key properties of 2-[4-[(2,4-dimethoxyphenyl)methylamino]-2-[(2-fluorophenyl)methyl]pyrazolo[1,5-a]pyrazin-6-yl]benzonitrile?
2-[4-[(2,4-dimethoxyphenyl)methylamino]-2-[(2-fluorophenyl)methyl]pyrazolo[1,5-a]pyrazin-6-yl]benzonitrile has a molecular weight of 493.54 g/mol, XLogP of 5.63, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2,4-dimethoxyphenyl)methylamino]-2-[(2-fluorophenyl)methyl]pyrazolo[1,5-a]pyrazin-6-yl]benzonitrile is sourced from PubChem (CID 175980835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).