2-[3-[2-[(2S,3R)-3-fluoro-2-methylazetidin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]phenyl]cyclopropane-1-carboxylic acid

C21H22FN3O2 — CID 165396807

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

2-[3-[2-[(2S,3R)-3-fluoro-2-methylazetidin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]phenyl]cyclopropane-1-carboxylic acid (PubChem CID 165396807) has the molecular formula C21H22FN3O2 and a molecular weight of 367.42 g/mol. Its IUPAC name is 2-[3-[2-[(2S,3R)-3-fluoro-2-methylazetidin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]phenyl]cyclopropane-1-carboxylic acid.

Molecular Properties

• Compound Name: 2-[3-[2-[(2S,3R)-3-fluoro-2-methylazetidin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]phenyl]cyclopropane-1-carboxylic acid
• PubChem CID: 165396807
• Molecular Formula: C21H22FN3O2
• Molecular Weight: 367.42 g/mol
• Exact Mass: 367.17
• IUPAC Name: 2-[3-[2-[(2S,3R)-3-fluoro-2-methylazetidin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]phenyl]cyclopropane-1-carboxylic acid
• SMILES: C[C@H]1[C@H](F)CN1c1nc2c(c(-c3cccc(C4CC4C(=O)O)c3)n1)CCC2
• InChI: InChI=1S/C21H22FN3O2/c1-11-17(22)10-25(11)21-23-18-7-3-6-14(18)19(24-21)13-5-2-4-12(8-13)15-9-16(15)20(26)27/h2,4-5,8,11,15-17H,3,6-7,9-10H2,1H3,(H,26,27)/t11-,15?,16?,17+/m0/s1
• InChIKey: JMNDQANEBSIXMB-DHMPVRBDSA-N
• XLogP: 3.37
• TPSA: 66.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	367.42
LogP ≤ 5	3.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-[(2S,3R)-3-fluoro-2-methylazetidin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]phenyl]cyclopropane-1-carboxylic acid?

The IUPAC name of 2-[3-[2-[(2S,3R)-3-fluoro-2-methylazetidin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]phenyl]cyclopropane-1-carboxylic acid (CID 165396807) is 2-[3-[2-[(2S,3R)-3-fluoro-2-methylazetidin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]phenyl]cyclopropane-1-carboxylic acid.

What is the SMILES notation for 2-[3-[2-[(2S,3R)-3-fluoro-2-methylazetidin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]phenyl]cyclopropane-1-carboxylic acid?

The canonical SMILES for 2-[3-[2-[(2S,3R)-3-fluoro-2-methylazetidin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]phenyl]cyclopropane-1-carboxylic acid is C[C@H]1[C@H](F)CN1c1nc2c(c(-c3cccc(C4CC4C(=O)O)c3)n1)CCC2.

What is the InChIKey of 2-[3-[2-[(2S,3R)-3-fluoro-2-methylazetidin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]phenyl]cyclopropane-1-carboxylic acid?

The InChIKey is JMNDQANEBSIXMB-DHMPVRBDSA-N. The full InChI is InChI=1S/C21H22FN3O2/c1-11-17(22)10-25(11)21-23-18-7-3-6-14(18)19(24-21)13-5-2-4-12(8-13)15-9-16(15)20(26)27/h2,4-5,8,11,15-17H,3,6-7,9-10H2,1H3,(H,26,27)/t11-,15?,16?,17+/m0/s1.

What are the key properties of 2-[3-[2-[(2S,3R)-3-fluoro-2-methylazetidin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]phenyl]cyclopropane-1-carboxylic acid?

2-[3-[2-[(2S,3R)-3-fluoro-2-methylazetidin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]phenyl]cyclopropane-1-carboxylic acid has a molecular weight of 367.42 g/mol, XLogP of 3.37, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[2-[(2S,3R)-3-fluoro-2-methylazetidin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]phenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 165396807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).