2-fluoro-4-[2-[(2S,3R)-3-hydroxy-2-methylazetidin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]benzamide

C18H19FN4O2 — CID 165395904

IUPAC2-fluoro-4-[2-[(2S,3R)-3-hydroxy-2-methylazetidin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]benzamide
SMILESC[C@H]1[C@H](O)CN1c1nc2c(c(-c3ccc(C(N)=O)c(F)c3)n1)CCC2
InChIInChI=1S/C18H19FN4O2/c1-9-15(24)8-23(9)18-21-14-4-2-3-12(14)16(22-18)10-5-6-11(17(20)25)13(19)7-10/h5-7,9,15,24H,2-4,8H2,1H3,(H2,20,25)/t9-,15+/m0/s1
InChIKeyNZYFDRDXLKKOSA-BJOHPYRUSA-N
MW342.37 g/mol
LogP1.44
Rot. Bonds3

About 2-fluoro-4-[2-[(2S,3R)-3-hydroxy-2-methylazetidin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]benzamide

2-fluoro-4-[2-[(2S,3R)-3-hydroxy-2-methylazetidin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]benzamide (PubChem CID 165395904) has the molecular formula C18H19FN4O2 and a molecular weight of 342.37 g/mol. Its IUPAC name is 2-fluoro-4-[2-[(2S,3R)-3-hydroxy-2-methylazetidin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]benzamide.

Molecular Properties

Compound Name2-fluoro-4-[2-[(2S,3R)-3-hydroxy-2-methylazetidin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]benzamide
PubChem CID165395904
Molecular FormulaC18H19FN4O2
Molecular Weight342.37 g/mol
Exact Mass342.15
IUPAC Name2-fluoro-4-[2-[(2S,3R)-3-hydroxy-2-methylazetidin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]benzamide
SMILESC[C@H]1[C@H](O)CN1c1nc2c(c(-c3ccc(C(N)=O)c(F)c3)n1)CCC2
InChIInChI=1S/C18H19FN4O2/c1-9-15(24)8-23(9)18-21-14-4-2-3-12(14)16(22-18)10-5-6-11(17(20)25)13(19)7-10/h5-7,9,15,24H,2-4,8H2,1H3,(H2,20,25)/t9-,15+/m0/s1
InChIKeyNZYFDRDXLKKOSA-BJOHPYRUSA-N
XLogP1.44
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.37
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[2-[(2S,3R)-3-hydroxy-2-methylazetidin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]benzamide?
The IUPAC name of 2-fluoro-4-[2-[(2S,3R)-3-hydroxy-2-methylazetidin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]benzamide (CID 165395904) is 2-fluoro-4-[2-[(2S,3R)-3-hydroxy-2-methylazetidin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]benzamide.
What is the SMILES notation for 2-fluoro-4-[2-[(2S,3R)-3-hydroxy-2-methylazetidin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]benzamide?
The canonical SMILES for 2-fluoro-4-[2-[(2S,3R)-3-hydroxy-2-methylazetidin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]benzamide is C[C@H]1[C@H](O)CN1c1nc2c(c(-c3ccc(C(N)=O)c(F)c3)n1)CCC2.
What is the InChIKey of 2-fluoro-4-[2-[(2S,3R)-3-hydroxy-2-methylazetidin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]benzamide?
The InChIKey is NZYFDRDXLKKOSA-BJOHPYRUSA-N. The full InChI is InChI=1S/C18H19FN4O2/c1-9-15(24)8-23(9)18-21-14-4-2-3-12(14)16(22-18)10-5-6-11(17(20)25)13(19)7-10/h5-7,9,15,24H,2-4,8H2,1H3,(H2,20,25)/t9-,15+/m0/s1.
What are the key properties of 2-fluoro-4-[2-[(2S,3R)-3-hydroxy-2-methylazetidin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]benzamide?
2-fluoro-4-[2-[(2S,3R)-3-hydroxy-2-methylazetidin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]benzamide has a molecular weight of 342.37 g/mol, XLogP of 1.44, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[2-[(2S,3R)-3-hydroxy-2-methylazetidin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]benzamide is sourced from PubChem (CID 165395904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).