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

C28H33BrN12O2 — CID 134341977

IUPAC2-[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
SMILESN#CCC1(n2cc(Br)cn2)CN(c2cccn3nc(Nc4cnn(CC(=O)N5CCN(C6CCOCC6)CC5)c4)nc23)C1
InChIInChI=1S/C28H33BrN12O2/c29-21-14-32-41(16-21)28(5-6-30)19-38(20-28)24-2-1-7-40-26(24)34-27(35-40)33-22-15-31-39(17-22)18-25(42)37-10-8-36(9-11-37)23-3-12-43-13-4-23/h1-2,7,14-17,23H,3-5,8-13,18-20H2,(H,33,35)
InChIKeyIHHRDQIOHOEEAY-UHFFFAOYSA-N
MW649.56 g/mol
LogP2.08
Rot. Bonds8

About 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

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 (PubChem CID 134341977) has the molecular formula C28H33BrN12O2 and a molecular weight of 649.56 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID134341977
Molecular FormulaC28H33BrN12O2
Molecular Weight649.56 g/mol
Exact Mass648.20
IUPAC Name2-[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
SMILESN#CCC1(n2cc(Br)cn2)CN(c2cccn3nc(Nc4cnn(CC(=O)N5CCN(C6CCOCC6)CC5)c4)nc23)C1
InChIInChI=1S/C28H33BrN12O2/c29-21-14-32-41(16-21)28(5-6-30)19-38(20-28)24-2-1-7-40-26(24)34-27(35-40)33-22-15-31-39(17-22)18-25(42)37-10-8-36(9-11-37)23-3-12-43-13-4-23/h1-2,7,14-17,23H,3-5,8-13,18-20H2,(H,33,35)
InChIKeyIHHRDQIOHOEEAY-UHFFFAOYSA-N
XLogP2.08
TPSA137.67 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.56
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Analyze 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 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-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
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-[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
1-[3-[2-[[1-[2-(4-cyclohexylpiperazin-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]-4,4,4-trifluorobutan-1-one
CID 129270039
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-[8-[hydroxy-[3-(trifluoromethyl)azetidin-1-yl]methyl]-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-(oxetan-3-yl)piperazin-1-yl]ethanone
CID 137444311
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-[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
4,4,4-trifluoro-1-[3-[2-[[1-[2-oxo-2-[4-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-5-yl)piperazin-1-yl]ethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]butan-1-one
CID 140929210
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is N#CCC1(n2cc(Br)cn2)CN(c2cccn3nc(Nc4cnn(CC(=O)N5CCN(C6CCOCC6)CC5)c4)nc23)C1.
What is the InChIKey of 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?
The InChIKey is IHHRDQIOHOEEAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33BrN12O2/c29-21-14-32-41(16-21)28(5-6-30)19-38(20-28)24-2-1-7-40-26(24)34-27(35-40)33-22-15-31-39(17-22)18-25(42)37-10-8-36(9-11-37)23-3-12-43-13-4-23/h1-2,7,14-17,23H,3-5,8-13,18-20H2,(H,33,35).
What are the key properties of 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?
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 has a molecular weight of 649.56 g/mol, XLogP of 2.08, 8 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 134341977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).