5-(1-fluoro-2-methylpropan-2-yl)-N-[8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(oxetan-3-yl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-1,3,4-oxadiazole-2-carboxamide

C28H32FN9O3 — CID 135355758

IUPAC5-(1-fluoro-2-methylpropan-2-yl)-N-[8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(oxetan-3-yl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-1,3,4-oxadiazole-2-carboxamide
SMILESCn1cc(Nc2nccc(-c3ccc4c(c3)CN(C3COC3)CCC4NC(=O)c3nnc(C(C)(C)CF)o3)n2)cn1
InChIInChI=1S/C28H32FN9O3/c1-28(2,16-29)26-36-35-25(41-26)24(39)33-23-7-9-38(20-14-40-15-20)12-18-10-17(4-5-21(18)23)22-6-8-30-27(34-22)32-19-11-31-37(3)13-19/h4-6,8,10-11,13,20,23H,7,9,12,14-16H2,1-3H3,(H,33,39)(H,30,32,34)
InChIKeyAOKJFVSDXZPXGV-UHFFFAOYSA-N
MW561.62 g/mol
LogP3.33
Rot. Bonds8

About 5-(1-fluoro-2-methylpropan-2-yl)-N-[8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(oxetan-3-yl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-1,3,4-oxadiazole-2-carboxamide

5-(1-fluoro-2-methylpropan-2-yl)-N-[8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(oxetan-3-yl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-1,3,4-oxadiazole-2-carboxamide (PubChem CID 135355758) has the molecular formula C28H32FN9O3 and a molecular weight of 561.62 g/mol. Its IUPAC name is 5-(1-fluoro-2-methylpropan-2-yl)-N-[8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(oxetan-3-yl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-1,3,4-oxadiazole-2-carboxamide.

Molecular Properties

Compound Name5-(1-fluoro-2-methylpropan-2-yl)-N-[8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(oxetan-3-yl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-1,3,4-oxadiazole-2-carboxamide
PubChem CID135355758
Molecular FormulaC28H32FN9O3
Molecular Weight561.62 g/mol
Exact Mass561.26
IUPAC Name5-(1-fluoro-2-methylpropan-2-yl)-N-[8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(oxetan-3-yl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-1,3,4-oxadiazole-2-carboxamide
SMILESCn1cc(Nc2nccc(-c3ccc4c(c3)CN(C3COC3)CCC4NC(=O)c3nnc(C(C)(C)CF)o3)n2)cn1
InChIInChI=1S/C28H32FN9O3/c1-28(2,16-29)26-36-35-25(41-26)24(39)33-23-7-9-38(20-14-40-15-20)12-18-10-17(4-5-21(18)23)22-6-8-30-27(34-22)32-19-11-31-37(3)13-19/h4-6,8,10-11,13,20,23H,7,9,12,14-16H2,1-3H3,(H,33,39)(H,30,32,34)
InChIKeyAOKJFVSDXZPXGV-UHFFFAOYSA-N
XLogP3.33
TPSA136.12 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.62
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 5-(1-fluoro-2-methylpropan-2-yl)-N-[8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(oxetan-3-yl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-1,3,4-oxadiazole-2-carboxamide?
The IUPAC name of 5-(1-fluoro-2-methylpropan-2-yl)-N-[8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(oxetan-3-yl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-1,3,4-oxadiazole-2-carboxamide (CID 135355758) is 5-(1-fluoro-2-methylpropan-2-yl)-N-[8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(oxetan-3-yl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-1,3,4-oxadiazole-2-carboxamide.
What is the SMILES notation for 5-(1-fluoro-2-methylpropan-2-yl)-N-[8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(oxetan-3-yl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-1,3,4-oxadiazole-2-carboxamide?
The canonical SMILES for 5-(1-fluoro-2-methylpropan-2-yl)-N-[8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(oxetan-3-yl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-1,3,4-oxadiazole-2-carboxamide is Cn1cc(Nc2nccc(-c3ccc4c(c3)CN(C3COC3)CCC4NC(=O)c3nnc(C(C)(C)CF)o3)n2)cn1.
What is the InChIKey of 5-(1-fluoro-2-methylpropan-2-yl)-N-[8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(oxetan-3-yl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-1,3,4-oxadiazole-2-carboxamide?
The InChIKey is AOKJFVSDXZPXGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32FN9O3/c1-28(2,16-29)26-36-35-25(41-26)24(39)33-23-7-9-38(20-14-40-15-20)12-18-10-17(4-5-21(18)23)22-6-8-30-27(34-22)32-19-11-31-37(3)13-19/h4-6,8,10-11,13,20,23H,7,9,12,14-16H2,1-3H3,(H,33,39)(H,30,32,34).
What are the key properties of 5-(1-fluoro-2-methylpropan-2-yl)-N-[8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(oxetan-3-yl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-1,3,4-oxadiazole-2-carboxamide?
5-(1-fluoro-2-methylpropan-2-yl)-N-[8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(oxetan-3-yl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-1,3,4-oxadiazole-2-carboxamide has a molecular weight of 561.62 g/mol, XLogP of 3.33, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-fluoro-2-methylpropan-2-yl)-N-[8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(oxetan-3-yl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-1,3,4-oxadiazole-2-carboxamide is sourced from PubChem (CID 135355758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).