2-[(3R)-1-[7,7-difluoro-2-[(2S)-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]pyrrolidin-3-yl]acetic acid

C17H22F2N4O2 — CID 163211852

IUPAC2-[(3R)-1-[7,7-difluoro-2-[(2S)-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]pyrrolidin-3-yl]acetic acid
SMILESC[C@H]1CCN1c1nc(N2CC[C@H](CC(=O)O)C2)c2c(n1)C(F)(F)CC2
InChIInChI=1S/C17H22F2N4O2/c1-10-3-7-23(10)16-20-14-12(2-5-17(14,18)19)15(21-16)22-6-4-11(9-22)8-13(24)25/h10-11H,2-9H2,1H3,(H,24,25)/t10-,11+/m0/s1
InChIKeyPZTBTCUOQGBJRE-WDEREUQCSA-N
MW352.39 g/mol
LogP2.41
Rot. Bonds4

About 2-[(3R)-1-[7,7-difluoro-2-[(2S)-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]pyrrolidin-3-yl]acetic acid

2-[(3R)-1-[7,7-difluoro-2-[(2S)-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]pyrrolidin-3-yl]acetic acid (PubChem CID 163211852) has the molecular formula C17H22F2N4O2 and a molecular weight of 352.39 g/mol. Its IUPAC name is 2-[(3R)-1-[7,7-difluoro-2-[(2S)-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]pyrrolidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(3R)-1-[7,7-difluoro-2-[(2S)-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]pyrrolidin-3-yl]acetic acid
PubChem CID163211852
Molecular FormulaC17H22F2N4O2
Molecular Weight352.39 g/mol
Exact Mass352.17
IUPAC Name2-[(3R)-1-[7,7-difluoro-2-[(2S)-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]pyrrolidin-3-yl]acetic acid
SMILESC[C@H]1CCN1c1nc(N2CC[C@H](CC(=O)O)C2)c2c(n1)C(F)(F)CC2
InChIInChI=1S/C17H22F2N4O2/c1-10-3-7-23(10)16-20-14-12(2-5-17(14,18)19)15(21-16)22-6-4-11(9-22)8-13(24)25/h10-11H,2-9H2,1H3,(H,24,25)/t10-,11+/m0/s1
InChIKeyPZTBTCUOQGBJRE-WDEREUQCSA-N
XLogP2.41
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[(3R)-1-[7,7-difluoro-2-[(2S)-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]pyrrolidin-3-yl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-1-[7,7-difluoro-2-[(2S)-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]pyrrolidin-3-yl]acetic acid?
The IUPAC name of 2-[(3R)-1-[7,7-difluoro-2-[(2S)-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]pyrrolidin-3-yl]acetic acid (CID 163211852) is 2-[(3R)-1-[7,7-difluoro-2-[(2S)-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]pyrrolidin-3-yl]acetic acid.
What is the SMILES notation for 2-[(3R)-1-[7,7-difluoro-2-[(2S)-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]pyrrolidin-3-yl]acetic acid?
The canonical SMILES for 2-[(3R)-1-[7,7-difluoro-2-[(2S)-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]pyrrolidin-3-yl]acetic acid is C[C@H]1CCN1c1nc(N2CC[C@H](CC(=O)O)C2)c2c(n1)C(F)(F)CC2.
What is the InChIKey of 2-[(3R)-1-[7,7-difluoro-2-[(2S)-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]pyrrolidin-3-yl]acetic acid?
The InChIKey is PZTBTCUOQGBJRE-WDEREUQCSA-N. The full InChI is InChI=1S/C17H22F2N4O2/c1-10-3-7-23(10)16-20-14-12(2-5-17(14,18)19)15(21-16)22-6-4-11(9-22)8-13(24)25/h10-11H,2-9H2,1H3,(H,24,25)/t10-,11+/m0/s1.
What are the key properties of 2-[(3R)-1-[7,7-difluoro-2-[(2S)-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]pyrrolidin-3-yl]acetic acid?
2-[(3R)-1-[7,7-difluoro-2-[(2S)-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]pyrrolidin-3-yl]acetic acid has a molecular weight of 352.39 g/mol, XLogP of 2.41, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-1-[7,7-difluoro-2-[(2S)-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]pyrrolidin-3-yl]acetic acid is sourced from PubChem (CID 163211852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).