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

C28H30F2N4O4 — CID 142470908

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

N-(2,2-difluoroethyl)-2-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)-3-[4-[2-[4-[[2-methoxyethyl(methyl)amino]methyl]phenyl]ethynyl]phenyl]propanamide (PubChem CID 142470908) has the molecular formula C28H30F2N4O4 and a molecular weight of 524.57 g/mol. Its IUPAC name is N-(2,2-difluoroethyl)-2-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)-3-[4-[2-[4-[[2-methoxyethyl(methyl)amino]methyl]phenyl]ethynyl]phenyl]propanamide.

Molecular Properties

• Compound Name: N-(2,2-difluoroethyl)-2-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)-3-[4-[2-[4-[[2-methoxyethyl(methyl)amino]methyl]phenyl]ethynyl]phenyl]propanamide
• PubChem CID: 142470908
• Molecular Formula: C28H30F2N4O4
• Molecular Weight: 524.57 g/mol
• Exact Mass: 524.22
• IUPAC Name: N-(2,2-difluoroethyl)-2-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)-3-[4-[2-[4-[[2-methoxyethyl(methyl)amino]methyl]phenyl]ethynyl]phenyl]propanamide
• SMILES: COCCN(C)Cc1ccc(C#Cc2ccc(CC(C(=O)NCC(F)F)c3nc[nH]c(=O)c3O)cc2)cc1
• InChI: InChI=1S/C28H30F2N4O4/c1-34(13-14-38-2)17-22-11-7-20(8-12-22)4-3-19-5-9-21(10-6-19)15-23(27(36)31-16-24(29)30)25-26(35)28(37)33-18-32-25/h5-12,18,23-24,35H,13-17H2,1-2H3,(H,31,36)(H,32,33,37)
• InChIKey: NPJAQUREQWOHPW-UHFFFAOYSA-N
• XLogP: 2.66
• TPSA: 107.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.57
LogP ≤ 5	2.66
H-Bond Donors ≤ 5	3
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)-2-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)-3-[4-[2-[4-[[2-methoxyethyl(methyl)amino]methyl]phenyl]ethynyl]phenyl]propanamide?

The IUPAC name of N-(2,2-difluoroethyl)-2-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)-3-[4-[2-[4-[[2-methoxyethyl(methyl)amino]methyl]phenyl]ethynyl]phenyl]propanamide (CID 142470908) is N-(2,2-difluoroethyl)-2-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)-3-[4-[2-[4-[[2-methoxyethyl(methyl)amino]methyl]phenyl]ethynyl]phenyl]propanamide.

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

The canonical SMILES for N-(2,2-difluoroethyl)-2-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)-3-[4-[2-[4-[[2-methoxyethyl(methyl)amino]methyl]phenyl]ethynyl]phenyl]propanamide is COCCN(C)Cc1ccc(C#Cc2ccc(CC(C(=O)NCC(F)F)c3nc[nH]c(=O)c3O)cc2)cc1.

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

The InChIKey is NPJAQUREQWOHPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F2N4O4/c1-34(13-14-38-2)17-22-11-7-20(8-12-22)4-3-19-5-9-21(10-6-19)15-23(27(36)31-16-24(29)30)25-26(35)28(37)33-18-32-25/h5-12,18,23-24,35H,13-17H2,1-2H3,(H,31,36)(H,32,33,37).

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

N-(2,2-difluoroethyl)-2-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)-3-[4-[2-[4-[[2-methoxyethyl(methyl)amino]methyl]phenyl]ethynyl]phenyl]propanamide has a molecular weight of 524.57 g/mol, XLogP of 2.66, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,2-difluoroethyl)-2-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)-3-[4-[2-[4-[[2-methoxyethyl(methyl)amino]methyl]phenyl]ethynyl]phenyl]propanamide is sourced from PubChem (CID 142470908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).