3-[2-[3-[4-(3,3-difluoroazetidin-1-yl)pyrido[3,2-d]pyrimidin-6-yl]phenyl]ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one

C23H19F2N5O2 — CID 155341231

IUPAC3-[2-[3-[4-(3,3-difluoroazetidin-1-yl)pyrido[3,2-d]pyrimidin-6-yl]phenyl]ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one
SMILESCN1CCC(O)(C#Cc2cccc(-c3ccc4ncnc(N5CC(F)(F)C5)c4n3)c2)C1=O
InChIInChI=1S/C23H19F2N5O2/c1-29-10-9-22(32,21(29)31)8-7-15-3-2-4-16(11-15)17-5-6-18-19(28-17)20(27-14-26-18)30-12-23(24,25)13-30/h2-6,11,14,32H,9-10,12-13H2,1H3
InChIKeyUGDKQKPDPMXPTK-UHFFFAOYSA-N
MW435.43 g/mol
LogP2.09
Rot. Bonds2

About 3-[2-[3-[4-(3,3-difluoroazetidin-1-yl)pyrido[3,2-d]pyrimidin-6-yl]phenyl]ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one

3-[2-[3-[4-(3,3-difluoroazetidin-1-yl)pyrido[3,2-d]pyrimidin-6-yl]phenyl]ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one (PubChem CID 155341231) has the molecular formula C23H19F2N5O2 and a molecular weight of 435.43 g/mol. Its IUPAC name is 3-[2-[3-[4-(3,3-difluoroazetidin-1-yl)pyrido[3,2-d]pyrimidin-6-yl]phenyl]ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one.

Molecular Properties

Compound Name3-[2-[3-[4-(3,3-difluoroazetidin-1-yl)pyrido[3,2-d]pyrimidin-6-yl]phenyl]ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one
PubChem CID155341231
Molecular FormulaC23H19F2N5O2
Molecular Weight435.43 g/mol
Exact Mass435.15
IUPAC Name3-[2-[3-[4-(3,3-difluoroazetidin-1-yl)pyrido[3,2-d]pyrimidin-6-yl]phenyl]ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one
SMILESCN1CCC(O)(C#Cc2cccc(-c3ccc4ncnc(N5CC(F)(F)C5)c4n3)c2)C1=O
InChIInChI=1S/C23H19F2N5O2/c1-29-10-9-22(32,21(29)31)8-7-15-3-2-4-16(11-15)17-5-6-18-19(28-17)20(27-14-26-18)30-12-23(24,25)13-30/h2-6,11,14,32H,9-10,12-13H2,1H3
InChIKeyUGDKQKPDPMXPTK-UHFFFAOYSA-N
XLogP2.09
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.43
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[3-[4-(3,3-difluoroazetidin-1-yl)pyrido[3,2-d]pyrimidin-6-yl]phenyl]ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one?
The IUPAC name of 3-[2-[3-[4-(3,3-difluoroazetidin-1-yl)pyrido[3,2-d]pyrimidin-6-yl]phenyl]ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one (CID 155341231) is 3-[2-[3-[4-(3,3-difluoroazetidin-1-yl)pyrido[3,2-d]pyrimidin-6-yl]phenyl]ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one.
What is the SMILES notation for 3-[2-[3-[4-(3,3-difluoroazetidin-1-yl)pyrido[3,2-d]pyrimidin-6-yl]phenyl]ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one?
The canonical SMILES for 3-[2-[3-[4-(3,3-difluoroazetidin-1-yl)pyrido[3,2-d]pyrimidin-6-yl]phenyl]ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one is CN1CCC(O)(C#Cc2cccc(-c3ccc4ncnc(N5CC(F)(F)C5)c4n3)c2)C1=O.
What is the InChIKey of 3-[2-[3-[4-(3,3-difluoroazetidin-1-yl)pyrido[3,2-d]pyrimidin-6-yl]phenyl]ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one?
The InChIKey is UGDKQKPDPMXPTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F2N5O2/c1-29-10-9-22(32,21(29)31)8-7-15-3-2-4-16(11-15)17-5-6-18-19(28-17)20(27-14-26-18)30-12-23(24,25)13-30/h2-6,11,14,32H,9-10,12-13H2,1H3.
What are the key properties of 3-[2-[3-[4-(3,3-difluoroazetidin-1-yl)pyrido[3,2-d]pyrimidin-6-yl]phenyl]ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one?
3-[2-[3-[4-(3,3-difluoroazetidin-1-yl)pyrido[3,2-d]pyrimidin-6-yl]phenyl]ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one has a molecular weight of 435.43 g/mol, XLogP of 2.09, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[3-[4-(3,3-difluoroazetidin-1-yl)pyrido[3,2-d]pyrimidin-6-yl]phenyl]ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one is sourced from PubChem (CID 155341231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).