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

C18H24F2N4O2 — CID 176733136

IUPAC2-[1-[7,7-difluoro-2-[(2S)-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]piperidin-4-yl]acetic acid
SMILESC[C@H]1CCN1c1nc(N2CCC(CC(=O)O)CC2)c2c(n1)C(F)(F)CC2
InChIInChI=1S/C18H24F2N4O2/c1-11-3-9-24(11)17-21-15-13(2-6-18(15,19)20)16(22-17)23-7-4-12(5-8-23)10-14(25)26/h11-12H,2-10H2,1H3,(H,25,26)/t11-/m0/s1
InChIKeyMWGPEPBLZLNUNW-NSHDSACASA-N
MW366.41 g/mol
LogP2.80
Rot. Bonds4

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

2-[1-[7,7-difluoro-2-[(2S)-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]piperidin-4-yl]acetic acid (PubChem CID 176733136) has the molecular formula C18H24F2N4O2 and a molecular weight of 366.41 g/mol. Its IUPAC name is 2-[1-[7,7-difluoro-2-[(2S)-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]piperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[7,7-difluoro-2-[(2S)-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]piperidin-4-yl]acetic acid
PubChem CID176733136
Molecular FormulaC18H24F2N4O2
Molecular Weight366.41 g/mol
Exact Mass366.19
IUPAC Name2-[1-[7,7-difluoro-2-[(2S)-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]piperidin-4-yl]acetic acid
SMILESC[C@H]1CCN1c1nc(N2CCC(CC(=O)O)CC2)c2c(n1)C(F)(F)CC2
InChIInChI=1S/C18H24F2N4O2/c1-11-3-9-24(11)17-21-15-13(2-6-18(15,19)20)16(22-17)23-7-4-12(5-8-23)10-14(25)26/h11-12H,2-10H2,1H3,(H,25,26)/t11-/m0/s1
InChIKeyMWGPEPBLZLNUNW-NSHDSACASA-N
XLogP2.80
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.41
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

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CID 129309787
US11634410, Example 45
CID 129309799
US11634410, Example 41
CID 129309858
US11634410, Example 33
CID 129309859
US10174007, Example 42
CID 129309861
US10174007, Example 43
CID 138374780
US10988463, Example 42
CID 142773158
US10988463, Example 41
CID 142773173
US10988463, Example 43
CID 142773188

Frequently Asked Questions

What is the IUPAC name of 2-[1-[7,7-difluoro-2-[(2S)-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]piperidin-4-yl]acetic acid?
The IUPAC name of 2-[1-[7,7-difluoro-2-[(2S)-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]piperidin-4-yl]acetic acid (CID 176733136) is 2-[1-[7,7-difluoro-2-[(2S)-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]piperidin-4-yl]acetic acid.
What is the SMILES notation for 2-[1-[7,7-difluoro-2-[(2S)-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]piperidin-4-yl]acetic acid?
The canonical SMILES for 2-[1-[7,7-difluoro-2-[(2S)-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]piperidin-4-yl]acetic acid is C[C@H]1CCN1c1nc(N2CCC(CC(=O)O)CC2)c2c(n1)C(F)(F)CC2.
What is the InChIKey of 2-[1-[7,7-difluoro-2-[(2S)-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]piperidin-4-yl]acetic acid?
The InChIKey is MWGPEPBLZLNUNW-NSHDSACASA-N. The full InChI is InChI=1S/C18H24F2N4O2/c1-11-3-9-24(11)17-21-15-13(2-6-18(15,19)20)16(22-17)23-7-4-12(5-8-23)10-14(25)26/h11-12H,2-10H2,1H3,(H,25,26)/t11-/m0/s1.
What are the key properties of 2-[1-[7,7-difluoro-2-[(2S)-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]piperidin-4-yl]acetic acid?
2-[1-[7,7-difluoro-2-[(2S)-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]piperidin-4-yl]acetic acid has a molecular weight of 366.41 g/mol, XLogP of 2.80, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[7,7-difluoro-2-[(2S)-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]piperidin-4-yl]acetic acid is sourced from PubChem (CID 176733136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).