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

C19H22F2N6O3 — CID 165395295

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

2-[3-[7,7-difluoro-2-[(2S)-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]-1-morpholin-4-ylethanone (PubChem CID 165395295) has the molecular formula C19H22F2N6O3 and a molecular weight of 420.42 g/mol. Its IUPAC name is 2-[3-[7,7-difluoro-2-[(2S)-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]-1-morpholin-4-ylethanone.

Molecular Properties

• Compound Name: 2-[3-[7,7-difluoro-2-[(2S)-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]-1-morpholin-4-ylethanone
• PubChem CID: 165395295
• Molecular Formula: C19H22F2N6O3
• Molecular Weight: 420.42 g/mol
• Exact Mass: 420.17
• IUPAC Name: 2-[3-[7,7-difluoro-2-[(2S)-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]-1-morpholin-4-ylethanone
• SMILES: C[C@H]1CCN1c1nc(-c2noc(CC(=O)N3CCOCC3)n2)c2c(n1)C(F)(F)CC2
• InChI: InChI=1S/C19H22F2N6O3/c1-11-3-5-27(11)18-23-15(12-2-4-19(20,21)16(12)24-18)17-22-13(30-25-17)10-14(28)26-6-8-29-9-7-26/h11H,2-10H2,1H3/t11-/m0/s1
• InChIKey: USVPSJBNDMIZOX-NSHDSACASA-N
• XLogP: 1.56
• TPSA: 97.48 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	420.42
LogP ≤ 5	1.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 2-[3-[7,7-difluoro-2-[(2S)-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]-1-morpholin-4-ylethanone (CID 165395295) is 2-[3-[7,7-difluoro-2-[(2S)-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]-1-morpholin-4-ylethanone.

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

The canonical SMILES for 2-[3-[7,7-difluoro-2-[(2S)-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]-1-morpholin-4-ylethanone is C[C@H]1CCN1c1nc(-c2noc(CC(=O)N3CCOCC3)n2)c2c(n1)C(F)(F)CC2.

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

The InChIKey is USVPSJBNDMIZOX-NSHDSACASA-N. The full InChI is InChI=1S/C19H22F2N6O3/c1-11-3-5-27(11)18-23-15(12-2-4-19(20,21)16(12)24-18)17-22-13(30-25-17)10-14(28)26-6-8-29-9-7-26/h11H,2-10H2,1H3/t11-/m0/s1.

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

2-[3-[7,7-difluoro-2-[(2S)-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]-1-morpholin-4-ylethanone has a molecular weight of 420.42 g/mol, XLogP of 1.56, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[7,7-difluoro-2-[(2S)-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]-1-morpholin-4-ylethanone is sourced from PubChem (CID 165395295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).