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

C21H25F2N7O2 — CID 165395285

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

[1-[3-[7,7-difluoro-2-[(2S)-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]cyclopropyl]-piperazin-1-ylmethanone (PubChem CID 165395285) has the molecular formula C21H25F2N7O2 and a molecular weight of 445.47 g/mol. Its IUPAC name is [1-[3-[7,7-difluoro-2-[(2S)-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]cyclopropyl]-piperazin-1-ylmethanone.

Molecular Properties

• Compound Name: [1-[3-[7,7-difluoro-2-[(2S)-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]cyclopropyl]-piperazin-1-ylmethanone
• PubChem CID: 165395285
• Molecular Formula: C21H25F2N7O2
• Molecular Weight: 445.47 g/mol
• Exact Mass: 445.20
• IUPAC Name: [1-[3-[7,7-difluoro-2-[(2S)-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]cyclopropyl]-piperazin-1-ylmethanone
• SMILES: C[C@H]1CCN1c1nc(-c2noc(C3(C(=O)N4CCNCC4)CC3)n2)c2c(n1)C(F)(F)CC2
• InChI: InChI=1S/C21H25F2N7O2/c1-12-3-9-30(12)19-25-14(13-2-4-21(22,23)15(13)26-19)16-27-17(32-28-16)20(5-6-20)18(31)29-10-7-24-8-11-29/h12,24H,2-11H2,1H3/t12-/m0/s1
• InChIKey: NNLKHCKDHJCFNF-LBPRGKRZSA-N
• XLogP: 1.63
• TPSA: 100.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	445.47
LogP ≤ 5	1.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of [1-[3-[7,7-difluoro-2-[(2S)-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]cyclopropyl]-piperazin-1-ylmethanone (CID 165395285) is [1-[3-[7,7-difluoro-2-[(2S)-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]cyclopropyl]-piperazin-1-ylmethanone.

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

The canonical SMILES for [1-[3-[7,7-difluoro-2-[(2S)-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]cyclopropyl]-piperazin-1-ylmethanone is C[C@H]1CCN1c1nc(-c2noc(C3(C(=O)N4CCNCC4)CC3)n2)c2c(n1)C(F)(F)CC2.

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

The InChIKey is NNLKHCKDHJCFNF-LBPRGKRZSA-N. The full InChI is InChI=1S/C21H25F2N7O2/c1-12-3-9-30(12)19-25-14(13-2-4-21(22,23)15(13)26-19)16-27-17(32-28-16)20(5-6-20)18(31)29-10-7-24-8-11-29/h12,24H,2-11H2,1H3/t12-/m0/s1.

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

[1-[3-[7,7-difluoro-2-[(2S)-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]cyclopropyl]-piperazin-1-ylmethanone has a molecular weight of 445.47 g/mol, XLogP of 1.63, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[3-[7,7-difluoro-2-[(2S)-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]cyclopropyl]-piperazin-1-ylmethanone is sourced from PubChem (CID 165395285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).