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

C18H20F4N6O — CID 165395310

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

3-[2-[(2S)-3,3-difluoro-2-methylazetidin-1-yl]-7,7-difluoro-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-5-piperidin-4-yl-1,2,4-oxadiazole (PubChem CID 165395310) has the molecular formula C18H20F4N6O and a molecular weight of 412.39 g/mol. Its IUPAC name is 3-[2-[(2S)-3,3-difluoro-2-methylazetidin-1-yl]-7,7-difluoro-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-5-piperidin-4-yl-1,2,4-oxadiazole.

Molecular Properties

• Compound Name: 3-[2-[(2S)-3,3-difluoro-2-methylazetidin-1-yl]-7,7-difluoro-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-5-piperidin-4-yl-1,2,4-oxadiazole
• PubChem CID: 165395310
• Molecular Formula: C18H20F4N6O
• Molecular Weight: 412.39 g/mol
• Exact Mass: 412.16
• IUPAC Name: 3-[2-[(2S)-3,3-difluoro-2-methylazetidin-1-yl]-7,7-difluoro-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-5-piperidin-4-yl-1,2,4-oxadiazole
• SMILES: C[C@@H]1N(c2nc(-c3noc(C4CCNCC4)n3)c3c(n2)C(F)(F)CC3)CC1(F)F
• InChI: InChI=1S/C18H20F4N6O/c1-9-18(21,22)8-28(9)16-24-12(11-2-5-17(19,20)13(11)25-16)14-26-15(29-27-14)10-3-6-23-7-4-10/h9-10,23H,2-8H2,1H3/t9-/m0/s1
• InChIKey: MTIJOGQYLIWLJO-VIFPVBQESA-N
• XLogP: 2.88
• TPSA: 79.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	412.39
LogP ≤ 5	2.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 3-[2-[(2S)-3,3-difluoro-2-methylazetidin-1-yl]-7,7-difluoro-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-5-piperidin-4-yl-1,2,4-oxadiazole (CID 165395310) is 3-[2-[(2S)-3,3-difluoro-2-methylazetidin-1-yl]-7,7-difluoro-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-5-piperidin-4-yl-1,2,4-oxadiazole.

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

The canonical SMILES for 3-[2-[(2S)-3,3-difluoro-2-methylazetidin-1-yl]-7,7-difluoro-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-5-piperidin-4-yl-1,2,4-oxadiazole is C[C@@H]1N(c2nc(-c3noc(C4CCNCC4)n3)c3c(n2)C(F)(F)CC3)CC1(F)F.

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

The InChIKey is MTIJOGQYLIWLJO-VIFPVBQESA-N. The full InChI is InChI=1S/C18H20F4N6O/c1-9-18(21,22)8-28(9)16-24-12(11-2-5-17(19,20)13(11)25-16)14-26-15(29-27-14)10-3-6-23-7-4-10/h9-10,23H,2-8H2,1H3/t9-/m0/s1.

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

3-[2-[(2S)-3,3-difluoro-2-methylazetidin-1-yl]-7,7-difluoro-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-5-piperidin-4-yl-1,2,4-oxadiazole has a molecular weight of 412.39 g/mol, XLogP of 2.88, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[(2S)-3,3-difluoro-2-methylazetidin-1-yl]-7,7-difluoro-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-5-piperidin-4-yl-1,2,4-oxadiazole is sourced from PubChem (CID 165395310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).