(2S)-2-[3-[7,7-difluoro-2-(2-methylazetidin-1-yl)-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]-1-morpholin-4-ylbutan-1-one

C21H26F2N6O3 — CID 165395289

About (2S)-2-[3-[7,7-difluoro-2-(2-methylazetidin-1-yl)-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]-1-morpholin-4-ylbutan-1-one

(2S)-2-[3-[7,7-difluoro-2-(2-methylazetidin-1-yl)-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]-1-morpholin-4-ylbutan-1-one (PubChem CID 165395289) has the molecular formula C21H26F2N6O3 and a molecular weight of 448.47 g/mol. Its IUPAC name is (2S)-2-[3-[7,7-difluoro-2-(2-methylazetidin-1-yl)-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]-1-morpholin-4-ylbutan-1-one.

Molecular Properties

• Compound Name: (2S)-2-[3-[7,7-difluoro-2-(2-methylazetidin-1-yl)-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]-1-morpholin-4-ylbutan-1-one
• PubChem CID: 165395289
• Molecular Formula: C21H26F2N6O3
• Molecular Weight: 448.47 g/mol
• Exact Mass: 448.20
• IUPAC Name: (2S)-2-[3-[7,7-difluoro-2-(2-methylazetidin-1-yl)-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]-1-morpholin-4-ylbutan-1-one
• SMILES: CC[C@H](C(=O)N1CCOCC1)c1nc(-c2nc(N3CCC3C)nc3c2CCC3(F)F)no1
• InChI: InChI=1S/C21H26F2N6O3/c1-3-13(19(30)28-8-10-31-11-9-28)18-26-17(27-32-18)15-14-4-6-21(22,23)16(14)25-20(24-15)29-7-5-12(29)2/h12-13H,3-11H2,1-2H3/t12?,13-/m0/s1
• InChIKey: QORAACHQQIXPGK-ABLWVSNPSA-N
• XLogP: 2.52
• TPSA: 97.48 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	448.47
LogP ≤ 5	2.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-[7,7-difluoro-2-(2-methylazetidin-1-yl)-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]-1-morpholin-4-ylbutan-1-one?

The IUPAC name of (2S)-2-[3-[7,7-difluoro-2-(2-methylazetidin-1-yl)-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]-1-morpholin-4-ylbutan-1-one (CID 165395289) is (2S)-2-[3-[7,7-difluoro-2-(2-methylazetidin-1-yl)-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]-1-morpholin-4-ylbutan-1-one.

What is the SMILES notation for (2S)-2-[3-[7,7-difluoro-2-(2-methylazetidin-1-yl)-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]-1-morpholin-4-ylbutan-1-one?

The canonical SMILES for (2S)-2-[3-[7,7-difluoro-2-(2-methylazetidin-1-yl)-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]-1-morpholin-4-ylbutan-1-one is CC[C@H](C(=O)N1CCOCC1)c1nc(-c2nc(N3CCC3C)nc3c2CCC3(F)F)no1.

What is the InChIKey of (2S)-2-[3-[7,7-difluoro-2-(2-methylazetidin-1-yl)-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]-1-morpholin-4-ylbutan-1-one?

The InChIKey is QORAACHQQIXPGK-ABLWVSNPSA-N. The full InChI is InChI=1S/C21H26F2N6O3/c1-3-13(19(30)28-8-10-31-11-9-28)18-26-17(27-32-18)15-14-4-6-21(22,23)16(14)25-20(24-15)29-7-5-12(29)2/h12-13H,3-11H2,1-2H3/t12?,13-/m0/s1.

What are the key properties of (2S)-2-[3-[7,7-difluoro-2-(2-methylazetidin-1-yl)-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]-1-morpholin-4-ylbutan-1-one?

(2S)-2-[3-[7,7-difluoro-2-(2-methylazetidin-1-yl)-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]-1-morpholin-4-ylbutan-1-one has a molecular weight of 448.47 g/mol, XLogP of 2.52, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[3-[7,7-difluoro-2-(2-methylazetidin-1-yl)-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]-1-morpholin-4-ylbutan-1-one is sourced from PubChem (CID 165395289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).