2-[2-(2-hydroxyethyl)-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-1-[5-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,3,4-oxadiazol-2-yl]ethanone

C28H31F3N8O3 — CID 147051295

About 2-[2-(2-hydroxyethyl)-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-1-[5-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,3,4-oxadiazol-2-yl]ethanone

2-[2-(2-hydroxyethyl)-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-1-[5-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,3,4-oxadiazol-2-yl]ethanone (PubChem CID 147051295) has the molecular formula C28H31F3N8O3 and a molecular weight of 584.60 g/mol. Its IUPAC name is 2-[2-(2-hydroxyethyl)-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-1-[5-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,3,4-oxadiazol-2-yl]ethanone.

Molecular Properties

• Compound Name: 2-[2-(2-hydroxyethyl)-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-1-[5-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,3,4-oxadiazol-2-yl]ethanone
• PubChem CID: 147051295
• Molecular Formula: C28H31F3N8O3
• Molecular Weight: 584.60 g/mol
• Exact Mass: 584.25
• IUPAC Name: 2-[2-(2-hydroxyethyl)-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-1-[5-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,3,4-oxadiazol-2-yl]ethanone
• SMILES: Cn1cc(Nc2nccc(-c3ccc4c(c3)CN(CCO)CCC4CC(=O)c3nnc(C(C)(C)C(F)(F)F)o3)n2)cn1
• InChI: InChI=1S/C28H31F3N8O3/c1-27(2,28(29,30)31)25-37-36-24(42-25)23(41)13-17-7-9-39(10-11-40)15-19-12-18(4-5-21(17)19)22-6-8-32-26(35-22)34-20-14-33-38(3)16-20/h4-6,8,12,14,16-17,40H,7,9-11,13,15H2,1-3H3,(H,32,34,35)
• InChIKey: BBIYTFCKPNLZFT-UHFFFAOYSA-N
• XLogP: 4.40
• TPSA: 135.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.60
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-hydroxyethyl)-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-1-[5-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,3,4-oxadiazol-2-yl]ethanone?

The IUPAC name of 2-[2-(2-hydroxyethyl)-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-1-[5-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,3,4-oxadiazol-2-yl]ethanone (CID 147051295) is 2-[2-(2-hydroxyethyl)-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-1-[5-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,3,4-oxadiazol-2-yl]ethanone.

What is the SMILES notation for 2-[2-(2-hydroxyethyl)-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-1-[5-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,3,4-oxadiazol-2-yl]ethanone?

The canonical SMILES for 2-[2-(2-hydroxyethyl)-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-1-[5-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,3,4-oxadiazol-2-yl]ethanone is Cn1cc(Nc2nccc(-c3ccc4c(c3)CN(CCO)CCC4CC(=O)c3nnc(C(C)(C)C(F)(F)F)o3)n2)cn1.

What is the InChIKey of 2-[2-(2-hydroxyethyl)-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-1-[5-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,3,4-oxadiazol-2-yl]ethanone?

The InChIKey is BBIYTFCKPNLZFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F3N8O3/c1-27(2,28(29,30)31)25-37-36-24(42-25)23(41)13-17-7-9-39(10-11-40)15-19-12-18(4-5-21(17)19)22-6-8-32-26(35-22)34-20-14-33-38(3)16-20/h4-6,8,12,14,16-17,40H,7,9-11,13,15H2,1-3H3,(H,32,34,35).

What are the key properties of 2-[2-(2-hydroxyethyl)-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-1-[5-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,3,4-oxadiazol-2-yl]ethanone?

2-[2-(2-hydroxyethyl)-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-1-[5-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,3,4-oxadiazol-2-yl]ethanone has a molecular weight of 584.60 g/mol, XLogP of 4.40, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(2-hydroxyethyl)-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-1-[5-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,3,4-oxadiazol-2-yl]ethanone is sourced from PubChem (CID 147051295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).