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

C25H24F2N4O4 — CID 142471049

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

3-[4-[2-[4-(2-amino-1-hydroxyethyl)phenyl]ethynyl]phenyl]-N-(2,2-difluoroethyl)-2-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)propanamide (PubChem CID 142471049) has the molecular formula C25H24F2N4O4 and a molecular weight of 482.49 g/mol. Its IUPAC name is 3-[4-[2-[4-(2-amino-1-hydroxyethyl)phenyl]ethynyl]phenyl]-N-(2,2-difluoroethyl)-2-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)propanamide.

Molecular Properties

• Compound Name: 3-[4-[2-[4-(2-amino-1-hydroxyethyl)phenyl]ethynyl]phenyl]-N-(2,2-difluoroethyl)-2-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)propanamide
• PubChem CID: 142471049
• Molecular Formula: C25H24F2N4O4
• Molecular Weight: 482.49 g/mol
• Exact Mass: 482.18
• IUPAC Name: 3-[4-[2-[4-(2-amino-1-hydroxyethyl)phenyl]ethynyl]phenyl]-N-(2,2-difluoroethyl)-2-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)propanamide
• SMILES: NCC(O)c1ccc(C#Cc2ccc(CC(C(=O)NCC(F)F)c3nc[nH]c(=O)c3O)cc2)cc1
• InChI: InChI=1S/C25H24F2N4O4/c26-21(27)13-29-24(34)19(22-23(33)25(35)31-14-30-22)11-17-5-3-15(4-6-17)1-2-16-7-9-18(10-8-16)20(32)12-28/h3-10,14,19-21,32-33H,11-13,28H2,(H,29,34)(H,30,31,35)
• InChIKey: WLYIOXLAWZUDHT-UHFFFAOYSA-N
• XLogP: 1.58
• TPSA: 141.33 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	482.49
LogP ≤ 5	1.58
H-Bond Donors ≤ 5	5
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 3-[4-[2-[4-(2-amino-1-hydroxyethyl)phenyl]ethynyl]phenyl]-N-(2,2-difluoroethyl)-2-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)propanamide?

The IUPAC name of 3-[4-[2-[4-(2-amino-1-hydroxyethyl)phenyl]ethynyl]phenyl]-N-(2,2-difluoroethyl)-2-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)propanamide (CID 142471049) is 3-[4-[2-[4-(2-amino-1-hydroxyethyl)phenyl]ethynyl]phenyl]-N-(2,2-difluoroethyl)-2-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)propanamide.

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

The canonical SMILES for 3-[4-[2-[4-(2-amino-1-hydroxyethyl)phenyl]ethynyl]phenyl]-N-(2,2-difluoroethyl)-2-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)propanamide is NCC(O)c1ccc(C#Cc2ccc(CC(C(=O)NCC(F)F)c3nc[nH]c(=O)c3O)cc2)cc1.

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

The InChIKey is WLYIOXLAWZUDHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F2N4O4/c26-21(27)13-29-24(34)19(22-23(33)25(35)31-14-30-22)11-17-5-3-15(4-6-17)1-2-16-7-9-18(10-8-16)20(32)12-28/h3-10,14,19-21,32-33H,11-13,28H2,(H,29,34)(H,30,31,35).

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

3-[4-[2-[4-(2-amino-1-hydroxyethyl)phenyl]ethynyl]phenyl]-N-(2,2-difluoroethyl)-2-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)propanamide has a molecular weight of 482.49 g/mol, XLogP of 1.58, 8 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[2-[4-(2-amino-1-hydroxyethyl)phenyl]ethynyl]phenyl]-N-(2,2-difluoroethyl)-2-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)propanamide is sourced from PubChem (CID 142471049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).