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

C20H20FN3O2 — CID 167207076

IUPAC2-[3-[2-(3-fluoroazetidin-1-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]phenyl]cyclopropane-1-carboxylic acid
SMILESO=C(O)C1CC1c1cccc(-c2nc(N3CC(F)C3)nc3c2CCC3)c1
InChIInChI=1S/C20H20FN3O2/c21-13-9-24(10-13)20-22-17-6-2-5-14(17)18(23-20)12-4-1-3-11(7-12)15-8-16(15)19(25)26/h1,3-4,7,13,15-16H,2,5-6,8-10H2,(H,25,26)
InChIKeyWWXOVOQWBXKDJI-UHFFFAOYSA-N
MW353.40 g/mol
LogP2.98
Rot. Bonds4

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

2-[3-[2-(3-fluoroazetidin-1-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]phenyl]cyclopropane-1-carboxylic acid (PubChem CID 167207076) has the molecular formula C20H20FN3O2 and a molecular weight of 353.40 g/mol. Its IUPAC name is 2-[3-[2-(3-fluoroazetidin-1-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]phenyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name2-[3-[2-(3-fluoroazetidin-1-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]phenyl]cyclopropane-1-carboxylic acid
PubChem CID167207076
Molecular FormulaC20H20FN3O2
Molecular Weight353.40 g/mol
Exact Mass353.15
IUPAC Name2-[3-[2-(3-fluoroazetidin-1-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]phenyl]cyclopropane-1-carboxylic acid
SMILESO=C(O)C1CC1c1cccc(-c2nc(N3CC(F)C3)nc3c2CCC3)c1
InChIInChI=1S/C20H20FN3O2/c21-13-9-24(10-13)20-22-17-6-2-5-14(17)18(23-20)12-4-1-3-11(7-12)15-8-16(15)19(25)26/h1,3-4,7,13,15-16H,2,5-6,8-10H2,(H,25,26)
InChIKeyWWXOVOQWBXKDJI-UHFFFAOYSA-N
XLogP2.98
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.40
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-(3-fluoroazetidin-1-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]phenyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 2-[3-[2-(3-fluoroazetidin-1-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]phenyl]cyclopropane-1-carboxylic acid (CID 167207076) is 2-[3-[2-(3-fluoroazetidin-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-(3-fluoroazetidin-1-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]phenyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 2-[3-[2-(3-fluoroazetidin-1-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]phenyl]cyclopropane-1-carboxylic acid is O=C(O)C1CC1c1cccc(-c2nc(N3CC(F)C3)nc3c2CCC3)c1.
What is the InChIKey of 2-[3-[2-(3-fluoroazetidin-1-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]phenyl]cyclopropane-1-carboxylic acid?
The InChIKey is WWXOVOQWBXKDJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN3O2/c21-13-9-24(10-13)20-22-17-6-2-5-14(17)18(23-20)12-4-1-3-11(7-12)15-8-16(15)19(25)26/h1,3-4,7,13,15-16H,2,5-6,8-10H2,(H,25,26).
What are the key properties of 2-[3-[2-(3-fluoroazetidin-1-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]phenyl]cyclopropane-1-carboxylic acid?
2-[3-[2-(3-fluoroazetidin-1-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]phenyl]cyclopropane-1-carboxylic acid has a molecular weight of 353.40 g/mol, XLogP of 2.98, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-(3-fluoroazetidin-1-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]phenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 167207076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).