N-(2,2-difluoroethyl)-3-[4-[2-[4-[(3-hydroxyazetidin-1-yl)methyl]phenyl]ethynyl]phenyl]-2-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)propanamide

C27H26F2N4O4 — CID 142470904

About N-(2,2-difluoroethyl)-3-[4-[2-[4-[(3-hydroxyazetidin-1-yl)methyl]phenyl]ethynyl]phenyl]-2-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)propanamide

N-(2,2-difluoroethyl)-3-[4-[2-[4-[(3-hydroxyazetidin-1-yl)methyl]phenyl]ethynyl]phenyl]-2-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)propanamide (PubChem CID 142470904) has the molecular formula C27H26F2N4O4 and a molecular weight of 508.53 g/mol. Its IUPAC name is N-(2,2-difluoroethyl)-3-[4-[2-[4-[(3-hydroxyazetidin-1-yl)methyl]phenyl]ethynyl]phenyl]-2-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)propanamide.

Molecular Properties

• Compound Name: N-(2,2-difluoroethyl)-3-[4-[2-[4-[(3-hydroxyazetidin-1-yl)methyl]phenyl]ethynyl]phenyl]-2-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)propanamide
• PubChem CID: 142470904
• Molecular Formula: C27H26F2N4O4
• Molecular Weight: 508.53 g/mol
• Exact Mass: 508.19
• IUPAC Name: N-(2,2-difluoroethyl)-3-[4-[2-[4-[(3-hydroxyazetidin-1-yl)methyl]phenyl]ethynyl]phenyl]-2-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)propanamide
• SMILES: O=C(NCC(F)F)C(Cc1ccc(C#Cc2ccc(CN3CC(O)C3)cc2)cc1)c1nc[nH]c(=O)c1O
• InChI: InChI=1S/C27H26F2N4O4/c28-23(29)12-30-26(36)22(24-25(35)27(37)32-16-31-24)11-19-7-3-17(4-8-19)1-2-18-5-9-20(10-6-18)13-33-14-21(34)15-33/h3-10,16,21-23,34-35H,11-15H2,(H,30,36)(H,31,32,37)
• InChIKey: UJSQXMRKWAHSPK-UHFFFAOYSA-N
• XLogP: 1.76
• TPSA: 118.55 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.53
LogP ≤ 5	1.76
H-Bond Donors ≤ 5	4
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 N-(2,2-difluoroethyl)-3-[4-[2-[4-[(3-hydroxyazetidin-1-yl)methyl]phenyl]ethynyl]phenyl]-2-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)propanamide?

The IUPAC name of N-(2,2-difluoroethyl)-3-[4-[2-[4-[(3-hydroxyazetidin-1-yl)methyl]phenyl]ethynyl]phenyl]-2-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)propanamide (CID 142470904) is N-(2,2-difluoroethyl)-3-[4-[2-[4-[(3-hydroxyazetidin-1-yl)methyl]phenyl]ethynyl]phenyl]-2-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)propanamide.

What is the SMILES notation for N-(2,2-difluoroethyl)-3-[4-[2-[4-[(3-hydroxyazetidin-1-yl)methyl]phenyl]ethynyl]phenyl]-2-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)propanamide?

The canonical SMILES for N-(2,2-difluoroethyl)-3-[4-[2-[4-[(3-hydroxyazetidin-1-yl)methyl]phenyl]ethynyl]phenyl]-2-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)propanamide is O=C(NCC(F)F)C(Cc1ccc(C#Cc2ccc(CN3CC(O)C3)cc2)cc1)c1nc[nH]c(=O)c1O.

What is the InChIKey of N-(2,2-difluoroethyl)-3-[4-[2-[4-[(3-hydroxyazetidin-1-yl)methyl]phenyl]ethynyl]phenyl]-2-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)propanamide?

The InChIKey is UJSQXMRKWAHSPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F2N4O4/c28-23(29)12-30-26(36)22(24-25(35)27(37)32-16-31-24)11-19-7-3-17(4-8-19)1-2-18-5-9-20(10-6-18)13-33-14-21(34)15-33/h3-10,16,21-23,34-35H,11-15H2,(H,30,36)(H,31,32,37).

What are the key properties of N-(2,2-difluoroethyl)-3-[4-[2-[4-[(3-hydroxyazetidin-1-yl)methyl]phenyl]ethynyl]phenyl]-2-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)propanamide?

N-(2,2-difluoroethyl)-3-[4-[2-[4-[(3-hydroxyazetidin-1-yl)methyl]phenyl]ethynyl]phenyl]-2-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)propanamide has a molecular weight of 508.53 g/mol, XLogP of 1.76, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,2-difluoroethyl)-3-[4-[2-[4-[(3-hydroxyazetidin-1-yl)methyl]phenyl]ethynyl]phenyl]-2-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)propanamide is sourced from PubChem (CID 142470904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).