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

C18H22F2N6O — CID 165395294

IUPAC3-[7,7-difluoro-2-[(2S)-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-5-piperidin-4-yl-1,2,4-oxadiazole
SMILESC[C@H]1CCN1c1nc(-c2noc(C3CCNCC3)n2)c2c(n1)C(F)(F)CC2
InChIInChI=1S/C18H22F2N6O/c1-10-5-9-26(10)17-22-13(12-2-6-18(19,20)14(12)23-17)15-24-16(27-25-15)11-3-7-21-8-4-11/h10-11,21H,2-9H2,1H3/t10-/m0/s1
InChIKeyMHXYKENEBDSTNJ-JTQLQIEISA-N
MW376.41 g/mol
LogP2.63
Rot. Bonds3

About 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

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 (PubChem CID 165395294) has the molecular formula C18H22F2N6O and a molecular weight of 376.41 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[7,7-difluoro-2-[(2S)-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-5-piperidin-4-yl-1,2,4-oxadiazole
PubChem CID165395294
Molecular FormulaC18H22F2N6O
Molecular Weight376.41 g/mol
Exact Mass376.18
IUPAC Name3-[7,7-difluoro-2-[(2S)-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-5-piperidin-4-yl-1,2,4-oxadiazole
SMILESC[C@H]1CCN1c1nc(-c2noc(C3CCNCC3)n2)c2c(n1)C(F)(F)CC2
InChIInChI=1S/C18H22F2N6O/c1-10-5-9-26(10)17-22-13(12-2-6-18(19,20)14(12)23-17)15-24-16(27-25-15)11-3-7-21-8-4-11/h10-11,21H,2-9H2,1H3/t10-/m0/s1
InChIKeyMHXYKENEBDSTNJ-JTQLQIEISA-N
XLogP2.63
TPSA79.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.41
LogP ≤ 52.63
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-piperidin-4-yl-1,2,4-oxadiazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-piperidin-4-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-piperidin-4-yl-1,2,4-oxadiazole (CID 165395294) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@H]1CCN1c1nc(-c2noc(C3CCNCC3)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-piperidin-4-yl-1,2,4-oxadiazole?
The InChIKey is MHXYKENEBDSTNJ-JTQLQIEISA-N. The full InChI is InChI=1S/C18H22F2N6O/c1-10-5-9-26(10)17-22-13(12-2-6-18(19,20)14(12)23-17)15-24-16(27-25-15)11-3-7-21-8-4-11/h10-11,21H,2-9H2,1H3/t10-/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-piperidin-4-yl-1,2,4-oxadiazole?
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 has a molecular weight of 376.41 g/mol, XLogP of 2.63, 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-piperidin-4-yl-1,2,4-oxadiazole is sourced from PubChem (CID 165395294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).