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

C25H23F2N3O5 — CID 142471055

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

N-(2,2-difluoroethyl)-3-[4-[2-[4-(1,2-dihydroxyethyl)phenyl]ethynyl]phenyl]-2-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)propanamide (PubChem CID 142471055) has the molecular formula C25H23F2N3O5 and a molecular weight of 483.47 g/mol. Its IUPAC name is N-(2,2-difluoroethyl)-3-[4-[2-[4-(1,2-dihydroxyethyl)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-(1,2-dihydroxyethyl)phenyl]ethynyl]phenyl]-2-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)propanamide
• PubChem CID: 142471055
• Molecular Formula: C25H23F2N3O5
• Molecular Weight: 483.47 g/mol
• Exact Mass: 483.16
• IUPAC Name: N-(2,2-difluoroethyl)-3-[4-[2-[4-(1,2-dihydroxyethyl)phenyl]ethynyl]phenyl]-2-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)propanamide
• SMILES: O=C(NCC(F)F)C(Cc1ccc(C#Cc2ccc(C(O)CO)cc2)cc1)c1nc[nH]c(=O)c1O
• InChI: InChI=1S/C25H23F2N3O5/c26-21(27)12-28-24(34)19(22-23(33)25(35)30-14-29-22)11-17-5-3-15(4-6-17)1-2-16-7-9-18(10-8-16)20(32)13-31/h3-10,14,19-21,31-33H,11-13H2,(H,28,34)(H,29,30,35)
• InChIKey: FXHMDCFQZQKAFT-UHFFFAOYSA-N
• XLogP: 1.61
• TPSA: 135.54 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	483.47
LogP ≤ 5	1.61
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 N-(2,2-difluoroethyl)-3-[4-[2-[4-(1,2-dihydroxyethyl)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-(1,2-dihydroxyethyl)phenyl]ethynyl]phenyl]-2-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)propanamide (CID 142471055) is N-(2,2-difluoroethyl)-3-[4-[2-[4-(1,2-dihydroxyethyl)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-(1,2-dihydroxyethyl)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-(1,2-dihydroxyethyl)phenyl]ethynyl]phenyl]-2-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)propanamide is O=C(NCC(F)F)C(Cc1ccc(C#Cc2ccc(C(O)CO)cc2)cc1)c1nc[nH]c(=O)c1O.

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

The InChIKey is FXHMDCFQZQKAFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F2N3O5/c26-21(27)12-28-24(34)19(22-23(33)25(35)30-14-29-22)11-17-5-3-15(4-6-17)1-2-16-7-9-18(10-8-16)20(32)13-31/h3-10,14,19-21,31-33H,11-13H2,(H,28,34)(H,29,30,35).

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

N-(2,2-difluoroethyl)-3-[4-[2-[4-(1,2-dihydroxyethyl)phenyl]ethynyl]phenyl]-2-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)propanamide has a molecular weight of 483.47 g/mol, XLogP of 1.61, 8 rotatable bonds, 5 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-(1,2-dihydroxyethyl)phenyl]ethynyl]phenyl]-2-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)propanamide is sourced from PubChem (CID 142471055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).