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

C29H33N9O — CID 138706717

About 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

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 (PubChem CID 138706717) has the molecular formula C29H33N9O and a molecular weight of 523.65 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 138706717
• Molecular Formula: C29H33N9O
• Molecular Weight: 523.65 g/mol
• Exact Mass: 523.28
• IUPAC Name: 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
• SMILES: CCc1cnn(C2(CC#N)CN(c3cccn4nc(Nc5ccc6c(c5)CCN(C5CCOC5)C6)nc34)C2)c1
• InChI: InChI=1S/C29H33N9O/c1-2-21-15-31-38(16-21)29(9-10-30)19-36(20-29)26-4-3-11-37-27(26)33-28(34-37)32-24-6-5-23-17-35(12-7-22(23)14-24)25-8-13-39-18-25/h3-6,11,14-16,25H,2,7-9,12-13,17-20H2,1H3,(H,32,34)
• InChIKey: RQAKSKAPKYSRBJ-UHFFFAOYSA-N
• XLogP: 3.51
• TPSA: 99.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.65
LogP ≤ 5	3.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CCc1cnn(C2(CC#N)CN(c3cccn4nc(Nc5ccc6c(c5)CCN(C5CCOC5)C6)nc34)C2)c1.

What is the InChIKey of 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?

The InChIKey is RQAKSKAPKYSRBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N9O/c1-2-21-15-31-38(16-21)29(9-10-30)19-36(20-29)26-4-3-11-37-27(26)33-28(34-37)32-24-6-5-23-17-35(12-7-22(23)14-24)25-8-13-39-18-25/h3-6,11,14-16,25H,2,7-9,12-13,17-20H2,1H3,(H,32,34).

What are the key properties of 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?

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 has a molecular weight of 523.65 g/mol, XLogP of 3.51, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 138706717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).