6-(3,3-difluoroazetidin-1-yl)-2-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]pyrimidine-4-carboxamide

C21H19F2N5O3 — CID 123604083

About 6-(3,3-difluoroazetidin-1-yl)-2-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]pyrimidine-4-carboxamide

6-(3,3-difluoroazetidin-1-yl)-2-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]pyrimidine-4-carboxamide (PubChem CID 123604083) has the molecular formula C21H19F2N5O3 and a molecular weight of 427.41 g/mol. Its IUPAC name is 6-(3,3-difluoroazetidin-1-yl)-2-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]pyrimidine-4-carboxamide.

Molecular Properties

• Compound Name: 6-(3,3-difluoroazetidin-1-yl)-2-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]pyrimidine-4-carboxamide
• PubChem CID: 123604083
• Molecular Formula: C21H19F2N5O3
• Molecular Weight: 427.41 g/mol
• Exact Mass: 427.15
• IUPAC Name: 6-(3,3-difluoroazetidin-1-yl)-2-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]pyrimidine-4-carboxamide
• SMILES: CN1CCC(O)(C#Cc2cccc(-c3nc(C(N)=O)cc(N4CC(F)(F)C4)n3)c2)C1=O
• InChI: InChI=1S/C21H19F2N5O3/c1-27-8-7-20(31,19(27)30)6-5-13-3-2-4-14(9-13)18-25-15(17(24)29)10-16(26-18)28-11-21(22,23)12-28/h2-4,9-10,31H,7-8,11-12H2,1H3,(H2,24,29)
• InChIKey: UQLHCKKXGCEYIF-UHFFFAOYSA-N
• XLogP: 0.64
• TPSA: 112.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	427.41
LogP ≤ 5	0.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-(3,3-difluoroazetidin-1-yl)-2-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]pyrimidine-4-carboxamide?

The IUPAC name of 6-(3,3-difluoroazetidin-1-yl)-2-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]pyrimidine-4-carboxamide (CID 123604083) is 6-(3,3-difluoroazetidin-1-yl)-2-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]pyrimidine-4-carboxamide.

What is the SMILES notation for 6-(3,3-difluoroazetidin-1-yl)-2-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]pyrimidine-4-carboxamide?

The canonical SMILES for 6-(3,3-difluoroazetidin-1-yl)-2-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]pyrimidine-4-carboxamide is CN1CCC(O)(C#Cc2cccc(-c3nc(C(N)=O)cc(N4CC(F)(F)C4)n3)c2)C1=O.

What is the InChIKey of 6-(3,3-difluoroazetidin-1-yl)-2-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]pyrimidine-4-carboxamide?

The InChIKey is UQLHCKKXGCEYIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F2N5O3/c1-27-8-7-20(31,19(27)30)6-5-13-3-2-4-14(9-13)18-25-15(17(24)29)10-16(26-18)28-11-21(22,23)12-28/h2-4,9-10,31H,7-8,11-12H2,1H3,(H2,24,29).

What are the key properties of 6-(3,3-difluoroazetidin-1-yl)-2-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]pyrimidine-4-carboxamide?

6-(3,3-difluoroazetidin-1-yl)-2-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]pyrimidine-4-carboxamide has a molecular weight of 427.41 g/mol, XLogP of 0.64, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(3,3-difluoroazetidin-1-yl)-2-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]pyrimidine-4-carboxamide is sourced from PubChem (CID 123604083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).