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

C18H18F2N4O — CID 165396617

IUPAC4-[7,7-difluoro-2-[(2S)-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]benzamide
SMILESC[C@H]1CCN1c1nc(-c2ccc(C(N)=O)cc2)c2c(n1)C(F)(F)CC2
InChIInChI=1S/C18H18F2N4O/c1-10-7-9-24(10)17-22-14(11-2-4-12(5-3-11)16(21)25)13-6-8-18(19,20)15(13)23-17/h2-5,10H,6-9H2,1H3,(H2,21,25)/t10-/m0/s1
InChIKeyPVYAURKOPNUIKI-JTQLQIEISA-N
MW344.37 g/mol
LogP2.88
Rot. Bonds3

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

4-[7,7-difluoro-2-[(2S)-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]benzamide (PubChem CID 165396617) has the molecular formula C18H18F2N4O and a molecular weight of 344.37 g/mol. Its IUPAC name is 4-[7,7-difluoro-2-[(2S)-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]benzamide.

Molecular Properties

Compound Name4-[7,7-difluoro-2-[(2S)-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]benzamide
PubChem CID165396617
Molecular FormulaC18H18F2N4O
Molecular Weight344.37 g/mol
Exact Mass344.14
IUPAC Name4-[7,7-difluoro-2-[(2S)-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]benzamide
SMILESC[C@H]1CCN1c1nc(-c2ccc(C(N)=O)cc2)c2c(n1)C(F)(F)CC2
InChIInChI=1S/C18H18F2N4O/c1-10-7-9-24(10)17-22-14(11-2-4-12(5-3-11)16(21)25)13-6-8-18(19,20)15(13)23-17/h2-5,10H,6-9H2,1H3,(H2,21,25)/t10-/m0/s1
InChIKeyPVYAURKOPNUIKI-JTQLQIEISA-N
XLogP2.88
TPSA72.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.37
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[7,7-difluoro-2-[(2S)-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]benzamide?
The IUPAC name of 4-[7,7-difluoro-2-[(2S)-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]benzamide (CID 165396617) is 4-[7,7-difluoro-2-[(2S)-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]benzamide.
What is the SMILES notation for 4-[7,7-difluoro-2-[(2S)-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]benzamide?
The canonical SMILES for 4-[7,7-difluoro-2-[(2S)-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]benzamide is C[C@H]1CCN1c1nc(-c2ccc(C(N)=O)cc2)c2c(n1)C(F)(F)CC2.
What is the InChIKey of 4-[7,7-difluoro-2-[(2S)-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]benzamide?
The InChIKey is PVYAURKOPNUIKI-JTQLQIEISA-N. The full InChI is InChI=1S/C18H18F2N4O/c1-10-7-9-24(10)17-22-14(11-2-4-12(5-3-11)16(21)25)13-6-8-18(19,20)15(13)23-17/h2-5,10H,6-9H2,1H3,(H2,21,25)/t10-/m0/s1.
What are the key properties of 4-[7,7-difluoro-2-[(2S)-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]benzamide?
4-[7,7-difluoro-2-[(2S)-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]benzamide has a molecular weight of 344.37 g/mol, XLogP of 2.88, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7,7-difluoro-2-[(2S)-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]benzamide is sourced from PubChem (CID 165396617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).