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

C16H18F2N6O — CID 165395284

IUPAC5-(azetidin-3-yl)-3-[7,7-difluoro-2-[(2S)-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-1,2,4-oxadiazole
SMILESC[C@H]1CCN1c1nc(-c2noc(C3CNC3)n2)c2c(n1)C(F)(F)CC2
InChIInChI=1S/C16H18F2N6O/c1-8-3-5-24(8)15-20-11(10-2-4-16(17,18)12(10)21-15)13-22-14(25-23-13)9-6-19-7-9/h8-9,19H,2-7H2,1H3/t8-/m0/s1
InChIKeyAECQFGJDIXPGOF-QMMMGPOBSA-N
MW348.36 g/mol
LogP1.85
Rot. Bonds3

About 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

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 (PubChem CID 165395284) has the molecular formula C16H18F2N6O and a molecular weight of 348.36 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-(azetidin-3-yl)-3-[7,7-difluoro-2-[(2S)-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-1,2,4-oxadiazole
PubChem CID165395284
Molecular FormulaC16H18F2N6O
Molecular Weight348.36 g/mol
Exact Mass348.15
IUPAC Name5-(azetidin-3-yl)-3-[7,7-difluoro-2-[(2S)-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-1,2,4-oxadiazole
SMILESC[C@H]1CCN1c1nc(-c2noc(C3CNC3)n2)c2c(n1)C(F)(F)CC2
InChIInChI=1S/C16H18F2N6O/c1-8-3-5-24(8)15-20-11(10-2-4-16(17,18)12(10)21-15)13-22-14(25-23-13)9-6-19-7-9/h8-9,19H,2-7H2,1H3/t8-/m0/s1
InChIKeyAECQFGJDIXPGOF-QMMMGPOBSA-N
XLogP1.85
TPSA79.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.36
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@H]1CCN1c1nc(-c2noc(C3CNC3)n2)c2c(n1)C(F)(F)CC2.
What is the InChIKey of 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?
The InChIKey is AECQFGJDIXPGOF-QMMMGPOBSA-N. The full InChI is InChI=1S/C16H18F2N6O/c1-8-3-5-24(8)15-20-11(10-2-4-16(17,18)12(10)21-15)13-22-14(25-23-13)9-6-19-7-9/h8-9,19H,2-7H2,1H3/t8-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 348.36 g/mol, XLogP of 1.85, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 165395284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).