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

C17H20F2N6O — CID 165395305

IUPAC3-[7,7-difluoro-2-[(2S)-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-5-[(3R)-pyrrolidin-3-yl]-1,2,4-oxadiazole
SMILESC[C@H]1CCN1c1nc(-c2noc([C@@H]3CCNC3)n2)c2c(n1)C(F)(F)CC2
InChIInChI=1S/C17H20F2N6O/c1-9-4-7-25(9)16-21-12(11-2-5-17(18,19)13(11)22-16)14-23-15(26-24-14)10-3-6-20-8-10/h9-10,20H,2-8H2,1H3/t9-,10+/m0/s1
InChIKeyLYSZTCIBRZTMSK-VHSXEESVSA-N
MW362.38 g/mol
LogP2.24
Rot. Bonds3

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

3-[7,7-difluoro-2-[(2S)-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-5-[(3R)-pyrrolidin-3-yl]-1,2,4-oxadiazole (PubChem CID 165395305) has the molecular formula C17H20F2N6O and a molecular weight of 362.38 g/mol. Its IUPAC name is 3-[7,7-difluoro-2-[(2S)-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-5-[(3R)-pyrrolidin-3-yl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[7,7-difluoro-2-[(2S)-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-5-[(3R)-pyrrolidin-3-yl]-1,2,4-oxadiazole
PubChem CID165395305
Molecular FormulaC17H20F2N6O
Molecular Weight362.38 g/mol
Exact Mass362.17
IUPAC Name3-[7,7-difluoro-2-[(2S)-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-5-[(3R)-pyrrolidin-3-yl]-1,2,4-oxadiazole
SMILESC[C@H]1CCN1c1nc(-c2noc([C@@H]3CCNC3)n2)c2c(n1)C(F)(F)CC2
InChIInChI=1S/C17H20F2N6O/c1-9-4-7-25(9)16-21-12(11-2-5-17(18,19)13(11)22-16)14-23-15(26-24-14)10-3-6-20-8-10/h9-10,20H,2-8H2,1H3/t9-,10+/m0/s1
InChIKeyLYSZTCIBRZTMSK-VHSXEESVSA-N
XLogP2.24
TPSA79.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.38
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-[7,7-difluoro-2-[(2S)-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-5-[(3R)-pyrrolidin-3-yl]-1,2,4-oxadiazole with MolForge

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Related Compounds

2-[3-[7,7-difluoro-2-[(2S)-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]-2-methyl-1-piperazin-1-ylpropan-1-one
CID 165395283
5-(azetidin-3-yl)-3-[7,7-difluoro-2-[(2S)-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-1,2,4-oxadiazole
CID 165395284
[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
(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
5-(azetidin-3-yl)-3-[2-[(2S)-3,3-difluoro-2-methylazetidin-1-yl]-7,7-difluoro-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-1,2,4-oxadiazole
CID 165395290
3-[7,7-difluoro-2-[(2S)-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-5-piperidin-4-yl-1,2,4-oxadiazole
CID 165395294
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-(4-methylpiperazin-1-yl)ethanone
CID 165395299
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-piperazin-1-ylethanone
CID 165395300
3-[2-[(2S)-3,3-difluoro-2-methylazetidin-1-yl]-7,7-difluoro-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-5-[(3S)-pyrrolidin-3-yl]-1,2,4-oxadiazole
CID 165395303
5-cyclopropyl-3-[7,7-difluoro-2-[(2S)-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-1,2,4-oxadiazole
CID 165395309
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
3-[2-[(2S)-3,3-difluoro-2-methylazetidin-1-yl]-7,7-difluoro-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-5-[(3R)-pyrrolidin-3-yl]-1,2,4-oxadiazole
CID 165395312

Frequently Asked Questions

What is the IUPAC name of 3-[7,7-difluoro-2-[(2S)-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-5-[(3R)-pyrrolidin-3-yl]-1,2,4-oxadiazole?
The IUPAC name of 3-[7,7-difluoro-2-[(2S)-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-5-[(3R)-pyrrolidin-3-yl]-1,2,4-oxadiazole (CID 165395305) is 3-[7,7-difluoro-2-[(2S)-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-5-[(3R)-pyrrolidin-3-yl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-[7,7-difluoro-2-[(2S)-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-5-[(3R)-pyrrolidin-3-yl]-1,2,4-oxadiazole?
The canonical SMILES for 3-[7,7-difluoro-2-[(2S)-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-5-[(3R)-pyrrolidin-3-yl]-1,2,4-oxadiazole is C[C@H]1CCN1c1nc(-c2noc([C@@H]3CCNC3)n2)c2c(n1)C(F)(F)CC2.
What is the InChIKey of 3-[7,7-difluoro-2-[(2S)-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-5-[(3R)-pyrrolidin-3-yl]-1,2,4-oxadiazole?
The InChIKey is LYSZTCIBRZTMSK-VHSXEESVSA-N. The full InChI is InChI=1S/C17H20F2N6O/c1-9-4-7-25(9)16-21-12(11-2-5-17(18,19)13(11)22-16)14-23-15(26-24-14)10-3-6-20-8-10/h9-10,20H,2-8H2,1H3/t9-,10+/m0/s1.
What are the key properties of 3-[7,7-difluoro-2-[(2S)-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-5-[(3R)-pyrrolidin-3-yl]-1,2,4-oxadiazole?
3-[7,7-difluoro-2-[(2S)-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-5-[(3R)-pyrrolidin-3-yl]-1,2,4-oxadiazole has a molecular weight of 362.38 g/mol, XLogP of 2.24, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7,7-difluoro-2-[(2S)-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-5-[(3R)-pyrrolidin-3-yl]-1,2,4-oxadiazole is sourced from PubChem (CID 165395305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).