3-[[1-[2-[4-[[8-[3-(cyanomethyl)-3-(4-ethylpyrazol-1-yl)azetidin-1-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]acetyl]piperidin-4-yl]amino]-2,2-dimethylpropanenitrile

C31H39N13O — CID 134341894

IUPAC3-[[1-[2-[4-[[8-[3-(cyanomethyl)-3-(4-ethylpyrazol-1-yl)azetidin-1-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]acetyl]piperidin-4-yl]amino]-2,2-dimethylpropanenitrile
SMILESCCc1cnn(C2(CC#N)CN(c3cccn4nc(Nc5cnn(CC(=O)N6CCC(NCC(C)(C)C#N)CC6)c5)nc34)C2)c1
InChIInChI=1S/C31H39N13O/c1-4-23-14-36-44(16-23)31(9-10-32)21-41(22-31)26-6-5-11-43-28(26)38-29(39-43)37-25-15-35-42(17-25)18-27(45)40-12-7-24(8-13-40)34-20-30(2,3)19-33/h5-6,11,14-17,24,34H,4,7-9,12-13,18,20-22H2,1-3H3,(H,37,39)
InChIKeyGDJRCOMOYJTQQR-UHFFFAOYSA-N
MW609.74 g/mol
LogP2.69
Rot. Bonds11

About 3-[[1-[2-[4-[[8-[3-(cyanomethyl)-3-(4-ethylpyrazol-1-yl)azetidin-1-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]acetyl]piperidin-4-yl]amino]-2,2-dimethylpropanenitrile

3-[[1-[2-[4-[[8-[3-(cyanomethyl)-3-(4-ethylpyrazol-1-yl)azetidin-1-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]acetyl]piperidin-4-yl]amino]-2,2-dimethylpropanenitrile (PubChem CID 134341894) has the molecular formula C31H39N13O and a molecular weight of 609.74 g/mol. Its IUPAC name is 3-[[1-[2-[4-[[8-[3-(cyanomethyl)-3-(4-ethylpyrazol-1-yl)azetidin-1-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]acetyl]piperidin-4-yl]amino]-2,2-dimethylpropanenitrile.

Molecular Properties

Compound Name3-[[1-[2-[4-[[8-[3-(cyanomethyl)-3-(4-ethylpyrazol-1-yl)azetidin-1-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]acetyl]piperidin-4-yl]amino]-2,2-dimethylpropanenitrile
PubChem CID134341894
Molecular FormulaC31H39N13O
Molecular Weight609.74 g/mol
Exact Mass609.34
IUPAC Name3-[[1-[2-[4-[[8-[3-(cyanomethyl)-3-(4-ethylpyrazol-1-yl)azetidin-1-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]acetyl]piperidin-4-yl]amino]-2,2-dimethylpropanenitrile
SMILESCCc1cnn(C2(CC#N)CN(c3cccn4nc(Nc5cnn(CC(=O)N6CCC(NCC(C)(C)C#N)CC6)c5)nc34)C2)c1
InChIInChI=1S/C31H39N13O/c1-4-23-14-36-44(16-23)31(9-10-32)21-41(22-31)26-6-5-11-43-28(26)38-29(39-43)37-25-15-35-42(17-25)18-27(45)40-12-7-24(8-13-40)34-20-30(2,3)19-33/h5-6,11,14-17,24,34H,4,7-9,12-13,18,20-22H2,1-3H3,(H,37,39)
InChIKeyGDJRCOMOYJTQQR-UHFFFAOYSA-N
XLogP2.69
TPSA161.02 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.74
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Analyze 3-[[1-[2-[4-[[8-[3-(cyanomethyl)-3-(4-ethylpyrazol-1-yl)azetidin-1-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]acetyl]piperidin-4-yl]amino]-2,2-dimethylpropanenitrile with MolForge

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Related Compounds

2-[3-(4-ethylpyrazol-1-yl)-1-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]azetidin-3-yl]acetonitrile
CID 134330811
3-[[1-[2-[4-[[8-[3-(cyanomethyl)-3-[4-(trifluoromethyl)pyrazol-1-yl]azetidin-1-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]acetyl]piperidin-4-yl]methylamino]-2,2-dimethylpropanenitrile
CID 138706718
2-[3-(4-bromopyrazol-1-yl)-1-[2-[[1-[2-[4-(oxan-4-yl)piperazin-1-yl]-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]azetidin-3-yl]acetonitrile
CID 134341977
2-[1-[[3-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methyl]cyclopropyl]acetonitrile
CID 129270035
2-[3-(4-ethylpyrazol-1-yl)-1-[2-[[2-(oxolan-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]azetidin-3-yl]acetonitrile
CID 138706717
2-[4-[[8-(3,8-diazabicyclo[3.2.1]octan-3-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone;hydrochloride
CID 129246930
2-[4-[[8-[8-(cyclopropylmethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 129269858
2-[4-[[8-[(1S,5R,8R)-8-methyl-1-[(E)-1-(methylideneamino)prop-1-en-2-yl]-3-azabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 129269563
2-[4-[[8-[8-(3,3-difluorocyclobutanecarbonyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 129269857
1-(4-methylpiperazin-1-yl)-2-[4-[[8-[8-[3-(trifluoromethyl)cyclobutanecarbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]ethanone
CID 129269998
1-(4-methylpiperazin-1-yl)-2-[4-[[8-[8-[3-(trifluoromethyl)azetidine-1-carbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]ethanone
CID 129246860
[1-[2-[[1-(2-aminoethyl)pyrazol-4-yl]methyl]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-4-(4-methylsulfanylphenyl)piperidin-4-yl]methanol;2-[3-(4-ethylpyrazol-1-yl)-1-[2-[[1-[[1-[1-(oxetan-3-yl)piperidin-4-yl]triazol-4-yl]methyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]azetidin-3-yl]acetonitrile
CID 158364306

Frequently Asked Questions

What is the IUPAC name of 3-[[1-[2-[4-[[8-[3-(cyanomethyl)-3-(4-ethylpyrazol-1-yl)azetidin-1-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]acetyl]piperidin-4-yl]amino]-2,2-dimethylpropanenitrile?
The IUPAC name of 3-[[1-[2-[4-[[8-[3-(cyanomethyl)-3-(4-ethylpyrazol-1-yl)azetidin-1-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]acetyl]piperidin-4-yl]amino]-2,2-dimethylpropanenitrile (CID 134341894) is 3-[[1-[2-[4-[[8-[3-(cyanomethyl)-3-(4-ethylpyrazol-1-yl)azetidin-1-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]acetyl]piperidin-4-yl]amino]-2,2-dimethylpropanenitrile.
What is the SMILES notation for 3-[[1-[2-[4-[[8-[3-(cyanomethyl)-3-(4-ethylpyrazol-1-yl)azetidin-1-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]acetyl]piperidin-4-yl]amino]-2,2-dimethylpropanenitrile?
The canonical SMILES for 3-[[1-[2-[4-[[8-[3-(cyanomethyl)-3-(4-ethylpyrazol-1-yl)azetidin-1-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]acetyl]piperidin-4-yl]amino]-2,2-dimethylpropanenitrile is CCc1cnn(C2(CC#N)CN(c3cccn4nc(Nc5cnn(CC(=O)N6CCC(NCC(C)(C)C#N)CC6)c5)nc34)C2)c1.
What is the InChIKey of 3-[[1-[2-[4-[[8-[3-(cyanomethyl)-3-(4-ethylpyrazol-1-yl)azetidin-1-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]acetyl]piperidin-4-yl]amino]-2,2-dimethylpropanenitrile?
The InChIKey is GDJRCOMOYJTQQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39N13O/c1-4-23-14-36-44(16-23)31(9-10-32)21-41(22-31)26-6-5-11-43-28(26)38-29(39-43)37-25-15-35-42(17-25)18-27(45)40-12-7-24(8-13-40)34-20-30(2,3)19-33/h5-6,11,14-17,24,34H,4,7-9,12-13,18,20-22H2,1-3H3,(H,37,39).
What are the key properties of 3-[[1-[2-[4-[[8-[3-(cyanomethyl)-3-(4-ethylpyrazol-1-yl)azetidin-1-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]acetyl]piperidin-4-yl]amino]-2,2-dimethylpropanenitrile?
3-[[1-[2-[4-[[8-[3-(cyanomethyl)-3-(4-ethylpyrazol-1-yl)azetidin-1-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]acetyl]piperidin-4-yl]amino]-2,2-dimethylpropanenitrile has a molecular weight of 609.74 g/mol, XLogP of 2.69, 11 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-[2-[4-[[8-[3-(cyanomethyl)-3-(4-ethylpyrazol-1-yl)azetidin-1-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]acetyl]piperidin-4-yl]amino]-2,2-dimethylpropanenitrile is sourced from PubChem (CID 134341894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).