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

C16H17F2N5O — CID 165395309

IUPAC5-cyclopropyl-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(C3CC3)n2)c2c(n1)C(F)(F)CC2
InChIInChI=1S/C16H17F2N5O/c1-8-5-7-23(8)15-19-11(10-4-6-16(17,18)12(10)20-15)13-21-14(24-22-13)9-2-3-9/h8-9H,2-7H2,1H3/t8-/m0/s1
InChIKeyDPLZTORIVQCFLQ-QMMMGPOBSA-N
MW333.34 g/mol
LogP3.04
Rot. Bonds3

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

5-cyclopropyl-3-[7,7-difluoro-2-[(2S)-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-1,2,4-oxadiazole (PubChem CID 165395309) has the molecular formula C16H17F2N5O and a molecular weight of 333.34 g/mol. Its IUPAC name is 5-cyclopropyl-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-cyclopropyl-3-[7,7-difluoro-2-[(2S)-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-1,2,4-oxadiazole
PubChem CID165395309
Molecular FormulaC16H17F2N5O
Molecular Weight333.34 g/mol
Exact Mass333.14
IUPAC Name5-cyclopropyl-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(C3CC3)n2)c2c(n1)C(F)(F)CC2
InChIInChI=1S/C16H17F2N5O/c1-8-5-7-23(8)15-19-11(10-4-6-16(17,18)12(10)20-15)13-21-14(24-22-13)9-2-3-9/h8-9H,2-7H2,1H3/t8-/m0/s1
InChIKeyDPLZTORIVQCFLQ-QMMMGPOBSA-N
XLogP3.04
TPSA67.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.34
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-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-cyclopropyl-3-[7,7-difluoro-2-[(2S)-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-1,2,4-oxadiazole (CID 165395309) is 5-cyclopropyl-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-cyclopropyl-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-cyclopropyl-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(C3CC3)n2)c2c(n1)C(F)(F)CC2.
What is the InChIKey of 5-cyclopropyl-3-[7,7-difluoro-2-[(2S)-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-1,2,4-oxadiazole?
The InChIKey is DPLZTORIVQCFLQ-QMMMGPOBSA-N. The full InChI is InChI=1S/C16H17F2N5O/c1-8-5-7-23(8)15-19-11(10-4-6-16(17,18)12(10)20-15)13-21-14(24-22-13)9-2-3-9/h8-9H,2-7H2,1H3/t8-/m0/s1.
What are the key properties of 5-cyclopropyl-3-[7,7-difluoro-2-[(2S)-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-1,2,4-oxadiazole?
5-cyclopropyl-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 333.34 g/mol, XLogP of 3.04, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-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 165395309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).