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

C21H27F2N7O2 — CID 165395283

IUPAC2-[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
SMILESC[C@H]1CCN1c1nc(-c2noc(C(C)(C)C(=O)N3CCNCC3)n2)c2c(n1)C(F)(F)CC2
InChIInChI=1S/C21H27F2N7O2/c1-12-5-9-30(12)19-25-14(13-4-6-21(22,23)15(13)26-19)16-27-17(32-28-16)20(2,3)18(31)29-10-7-24-8-11-29/h12,24H,4-11H2,1-3H3/t12-/m0/s1
InChIKeyLBHNBFLQKYGWPD-LBPRGKRZSA-N
MW447.49 g/mol
LogP1.87
Rot. Bonds4

About 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

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 (PubChem CID 165395283) has the molecular formula C21H27F2N7O2 and a molecular weight of 447.49 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID165395283
Molecular FormulaC21H27F2N7O2
Molecular Weight447.49 g/mol
Exact Mass447.22
IUPAC Name2-[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
SMILESC[C@H]1CCN1c1nc(-c2noc(C(C)(C)C(=O)N3CCNCC3)n2)c2c(n1)C(F)(F)CC2
InChIInChI=1S/C21H27F2N7O2/c1-12-5-9-30(12)19-25-14(13-4-6-21(22,23)15(13)26-19)16-27-17(32-28-16)20(2,3)18(31)29-10-7-24-8-11-29/h12,24H,4-11H2,1-3H3/t12-/m0/s1
InChIKeyLBHNBFLQKYGWPD-LBPRGKRZSA-N
XLogP1.87
TPSA100.28 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.49
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

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-morpholin-4-ylethanone
CID 165395295
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
2-methyl-2-[3-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]-1-piperazin-1-ylpropan-1-one
CID 165395301
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
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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@H]1CCN1c1nc(-c2noc(C(C)(C)C(=O)N3CCNCC3)n2)c2c(n1)C(F)(F)CC2.
What is the InChIKey of 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?
The InChIKey is LBHNBFLQKYGWPD-LBPRGKRZSA-N. The full InChI is InChI=1S/C21H27F2N7O2/c1-12-5-9-30(12)19-25-14(13-4-6-21(22,23)15(13)26-19)16-27-17(32-28-16)20(2,3)18(31)29-10-7-24-8-11-29/h12,24H,4-11H2,1-3H3/t12-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 447.49 g/mol, XLogP of 1.87, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 165395283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).