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-methylpiperidin-1-yl)ethanone

C21H26F2N6O2 — CID 175789277

IUPAC2-[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-methylpiperidin-1-yl)ethanone
SMILESCC1CCN(C(=O)Cc2nc(-c3nc(N4CC[C@@H]4C)nc4c3CCC4(F)F)no2)CC1
InChIInChI=1S/C21H26F2N6O2/c1-12-4-8-28(9-5-12)16(30)11-15-24-19(27-31-15)17-14-3-7-21(22,23)18(14)26-20(25-17)29-10-6-13(29)2/h12-13H,3-11H2,1-2H3/t13-/m0/s1
InChIKeyJJSSJCHLGUYPDW-ZDUSSCGKSA-N
MW432.48 g/mol
LogP2.96
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]-1-(4-methylpiperidin-1-yl)ethanone

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-methylpiperidin-1-yl)ethanone (PubChem CID 175789277) has the molecular formula C21H26F2N6O2 and a molecular weight of 432.48 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]-1-(4-methylpiperidin-1-yl)ethanone.

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]-1-(4-methylpiperidin-1-yl)ethanone
PubChem CID175789277
Molecular FormulaC21H26F2N6O2
Molecular Weight432.48 g/mol
Exact Mass432.21
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]-1-(4-methylpiperidin-1-yl)ethanone
SMILESCC1CCN(C(=O)Cc2nc(-c3nc(N4CC[C@@H]4C)nc4c3CCC4(F)F)no2)CC1
InChIInChI=1S/C21H26F2N6O2/c1-12-4-8-28(9-5-12)16(30)11-15-24-19(27-31-15)17-14-3-7-21(22,23)18(14)26-20(25-17)29-10-6-13(29)2/h12-13H,3-11H2,1-2H3/t13-/m0/s1
InChIKeyJJSSJCHLGUYPDW-ZDUSSCGKSA-N
XLogP2.96
TPSA88.25 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.48
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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]-1-(4-methylpiperidin-1-yl)ethanone with MolForge

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Related Compounds

2-[4-[7,7-difluoro-2-[(2S)-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]phenoxy]-1-piperazin-1-ylethanone
CID 168954060
4-[4-[7,7-difluoro-2-[(2S)-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]pyrazol-1-yl]piperidine-1-carboxylic acid
CID 175316124
7,7-difluoro-4-(1H-imidazol-5-yl)-2-(2-methylazetidin-1-yl)-5,6-dihydrocyclopenta[d]pyrimidine
CID 175295297
4-chloro-7,7-difluoro-2-[(2S)-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidine
CID 165396021
1-[(1S,5R)-3-[7,7-difluoro-2-(2-methylazetidin-1-yl)-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]propan-2-one
CID 164958210
N-[[5-[7,7-difluoro-2-[(2S)-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-2,3-dihydro-1-benzofuran-7-yl]methyl]methanesulfonamide
CID 165395760
3-[4-[7,7-difluoro-2-[(2S)-2-methylpyrrolidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]phenyl]oxetan-3-amine
CID 165396646
1-[(1R,5S)-3-[8,8-difluoro-2-(2-methylazetidin-1-yl)-6,7-dihydro-5H-quinazolin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]propan-2-one
CID 164958212
methyl 2-[1-[8,8-difluoro-2-[(2S)-2-methylazetidin-1-yl]-6,7-dihydro-5H-quinazolin-4-yl]azetidin-3-yl]acetate
CID 164544789
8,8-difluoro-2-(2-methylazetidin-1-yl)-4-(1-piperidin-4-ylpyrazol-4-yl)-6,7-dihydro-5H-quinazoline
CID 175480726
3-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-(4-methylpiperidin-1-yl)propan-1-one
CID 5130333
2-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-[(3R)-3-methylpiperidin-1-yl]ethanone
CID 92687613

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]-1-(4-methylpiperidin-1-yl)ethanone?
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]-1-(4-methylpiperidin-1-yl)ethanone (CID 175789277) 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]-1-(4-methylpiperidin-1-yl)ethanone.
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]-1-(4-methylpiperidin-1-yl)ethanone?
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]-1-(4-methylpiperidin-1-yl)ethanone is CC1CCN(C(=O)Cc2nc(-c3nc(N4CC[C@@H]4C)nc4c3CCC4(F)F)no2)CC1.
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]-1-(4-methylpiperidin-1-yl)ethanone?
The InChIKey is JJSSJCHLGUYPDW-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H26F2N6O2/c1-12-4-8-28(9-5-12)16(30)11-15-24-19(27-31-15)17-14-3-7-21(22,23)18(14)26-20(25-17)29-10-6-13(29)2/h12-13H,3-11H2,1-2H3/t13-/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]-1-(4-methylpiperidin-1-yl)ethanone?
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-methylpiperidin-1-yl)ethanone has a molecular weight of 432.48 g/mol, XLogP of 2.96, 4 rotatable bonds, 0 hydrogen bond donors, and 7 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]-1-(4-methylpiperidin-1-yl)ethanone is sourced from PubChem (CID 175789277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).