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

C29H34F2N8O3 — CID 146857404

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

1-[5-(1,1-difluoro-2-methylpropan-2-yl)-1,3,4-oxadiazol-2-yl]-2-[2-[(2S)-2-hydroxypropyl]-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]ethanone (PubChem CID 146857404) has the molecular formula C29H34F2N8O3 and a molecular weight of 580.64 g/mol. Its IUPAC name is 1-[5-(1,1-difluoro-2-methylpropan-2-yl)-1,3,4-oxadiazol-2-yl]-2-[2-[(2S)-2-hydroxypropyl]-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]ethanone.

Molecular Properties

• Compound Name: 1-[5-(1,1-difluoro-2-methylpropan-2-yl)-1,3,4-oxadiazol-2-yl]-2-[2-[(2S)-2-hydroxypropyl]-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]ethanone
• PubChem CID: 146857404
• Molecular Formula: C29H34F2N8O3
• Molecular Weight: 580.64 g/mol
• Exact Mass: 580.27
• IUPAC Name: 1-[5-(1,1-difluoro-2-methylpropan-2-yl)-1,3,4-oxadiazol-2-yl]-2-[2-[(2S)-2-hydroxypropyl]-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]ethanone
• SMILES: C[C@H](O)CN1CCC(CC(=O)c2nnc(C(C)(C)C(F)F)o2)c2ccc(-c3ccnc(Nc4cnn(C)c4)n3)cc2C1
• InChI: InChI=1S/C29H34F2N8O3/c1-17(40)14-39-10-8-18(12-24(41)25-36-37-27(42-25)29(2,3)26(30)31)22-6-5-19(11-20(22)15-39)23-7-9-32-28(35-23)34-21-13-33-38(4)16-21/h5-7,9,11,13,16-18,26,40H,8,10,12,14-15H2,1-4H3,(H,32,34,35)/t17-,18?/m0/s1
• InChIKey: SJWIONWPRNAZJN-ZENAZSQFSA-N
• XLogP: 4.49
• TPSA: 135.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.64
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of 1-[5-(1,1-difluoro-2-methylpropan-2-yl)-1,3,4-oxadiazol-2-yl]-2-[2-[(2S)-2-hydroxypropyl]-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]ethanone (CID 146857404) is 1-[5-(1,1-difluoro-2-methylpropan-2-yl)-1,3,4-oxadiazol-2-yl]-2-[2-[(2S)-2-hydroxypropyl]-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]ethanone.

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

The canonical SMILES for 1-[5-(1,1-difluoro-2-methylpropan-2-yl)-1,3,4-oxadiazol-2-yl]-2-[2-[(2S)-2-hydroxypropyl]-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]ethanone is C[C@H](O)CN1CCC(CC(=O)c2nnc(C(C)(C)C(F)F)o2)c2ccc(-c3ccnc(Nc4cnn(C)c4)n3)cc2C1.

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

The InChIKey is SJWIONWPRNAZJN-ZENAZSQFSA-N. The full InChI is InChI=1S/C29H34F2N8O3/c1-17(40)14-39-10-8-18(12-24(41)25-36-37-27(42-25)29(2,3)26(30)31)22-6-5-19(11-20(22)15-39)23-7-9-32-28(35-23)34-21-13-33-38(4)16-21/h5-7,9,11,13,16-18,26,40H,8,10,12,14-15H2,1-4H3,(H,32,34,35)/t17-,18?/m0/s1.

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

1-[5-(1,1-difluoro-2-methylpropan-2-yl)-1,3,4-oxadiazol-2-yl]-2-[2-[(2S)-2-hydroxypropyl]-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]ethanone has a molecular weight of 580.64 g/mol, XLogP of 4.49, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-(1,1-difluoro-2-methylpropan-2-yl)-1,3,4-oxadiazol-2-yl]-2-[2-[(2S)-2-hydroxypropyl]-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]ethanone is sourced from PubChem (CID 146857404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).