2,2,2-trifluoro-1-[4-(3-fluoroazetidin-1-yl)-2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]ethanone

C12H12F4N4O — CID 134410764

IUPAC2,2,2-trifluoro-1-[4-(3-fluoroazetidin-1-yl)-2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]ethanone
SMILESCc1nc2c(c(N3CC(F)C3)n1)CN(C(=O)C(F)(F)F)C2
InChIInChI=1S/C12H12F4N4O/c1-6-17-9-5-20(11(21)12(14,15)16)4-8(9)10(18-6)19-2-7(13)3-19/h7H,2-5H2,1H3
InChIKeyFCLFUGCDOKELGQ-UHFFFAOYSA-N
MW304.25 g/mol
LogP1.35
Rot. Bonds1

About 2,2,2-trifluoro-1-[4-(3-fluoroazetidin-1-yl)-2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]ethanone

2,2,2-trifluoro-1-[4-(3-fluoroazetidin-1-yl)-2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]ethanone (PubChem CID 134410764) has the molecular formula C12H12F4N4O and a molecular weight of 304.25 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-[4-(3-fluoroazetidin-1-yl)-2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]ethanone.

Molecular Properties

Compound Name2,2,2-trifluoro-1-[4-(3-fluoroazetidin-1-yl)-2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]ethanone
PubChem CID134410764
Molecular FormulaC12H12F4N4O
Molecular Weight304.25 g/mol
Exact Mass304.09
IUPAC Name2,2,2-trifluoro-1-[4-(3-fluoroazetidin-1-yl)-2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]ethanone
SMILESCc1nc2c(c(N3CC(F)C3)n1)CN(C(=O)C(F)(F)F)C2
InChIInChI=1S/C12H12F4N4O/c1-6-17-9-5-20(11(21)12(14,15)16)4-8(9)10(18-6)19-2-7(13)3-19/h7H,2-5H2,1H3
InChIKeyFCLFUGCDOKELGQ-UHFFFAOYSA-N
XLogP1.35
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.25
LogP ≤ 51.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-[4-(3-fluoroazetidin-1-yl)-2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]ethanone?
The IUPAC name of 2,2,2-trifluoro-1-[4-(3-fluoroazetidin-1-yl)-2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]ethanone (CID 134410764) is 2,2,2-trifluoro-1-[4-(3-fluoroazetidin-1-yl)-2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]ethanone.
What is the SMILES notation for 2,2,2-trifluoro-1-[4-(3-fluoroazetidin-1-yl)-2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]ethanone?
The canonical SMILES for 2,2,2-trifluoro-1-[4-(3-fluoroazetidin-1-yl)-2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]ethanone is Cc1nc2c(c(N3CC(F)C3)n1)CN(C(=O)C(F)(F)F)C2.
What is the InChIKey of 2,2,2-trifluoro-1-[4-(3-fluoroazetidin-1-yl)-2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]ethanone?
The InChIKey is FCLFUGCDOKELGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F4N4O/c1-6-17-9-5-20(11(21)12(14,15)16)4-8(9)10(18-6)19-2-7(13)3-19/h7H,2-5H2,1H3.
What are the key properties of 2,2,2-trifluoro-1-[4-(3-fluoroazetidin-1-yl)-2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]ethanone?
2,2,2-trifluoro-1-[4-(3-fluoroazetidin-1-yl)-2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]ethanone has a molecular weight of 304.25 g/mol, XLogP of 1.35, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-1-[4-(3-fluoroazetidin-1-yl)-2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]ethanone is sourced from PubChem (CID 134410764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).