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

C24H21F2N3O4 — CID 142471114

IUPACN-(2,2-difluoroethyl)-3-[4-[2-[4-(hydroxymethyl)phenyl]ethynyl]phenyl]-2-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)propanamide
SMILESO=C(NCC(F)F)C(Cc1ccc(C#Cc2ccc(CO)cc2)cc1)c1nc[nH]c(=O)c1O
InChIInChI=1S/C24H21F2N3O4/c25-20(26)12-27-23(32)19(21-22(31)24(33)29-14-28-21)11-17-7-3-15(4-8-17)1-2-16-5-9-18(13-30)10-6-16/h3-10,14,19-20,30-31H,11-13H2,(H,27,32)(H,28,29,33)
InChIKeyIAIIYMYQJJLUOB-UHFFFAOYSA-N
MW453.45 g/mol
LogP2.08
Rot. Bonds7

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

N-(2,2-difluoroethyl)-3-[4-[2-[4-(hydroxymethyl)phenyl]ethynyl]phenyl]-2-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)propanamide (PubChem CID 142471114) has the molecular formula C24H21F2N3O4 and a molecular weight of 453.45 g/mol. Its IUPAC name is N-(2,2-difluoroethyl)-3-[4-[2-[4-(hydroxymethyl)phenyl]ethynyl]phenyl]-2-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)propanamide.

Molecular Properties

Compound NameN-(2,2-difluoroethyl)-3-[4-[2-[4-(hydroxymethyl)phenyl]ethynyl]phenyl]-2-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)propanamide
PubChem CID142471114
Molecular FormulaC24H21F2N3O4
Molecular Weight453.45 g/mol
Exact Mass453.15
IUPAC NameN-(2,2-difluoroethyl)-3-[4-[2-[4-(hydroxymethyl)phenyl]ethynyl]phenyl]-2-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)propanamide
SMILESO=C(NCC(F)F)C(Cc1ccc(C#Cc2ccc(CO)cc2)cc1)c1nc[nH]c(=O)c1O
InChIInChI=1S/C24H21F2N3O4/c25-20(26)12-27-23(32)19(21-22(31)24(33)29-14-28-21)11-17-7-3-15(4-8-17)1-2-16-5-9-18(13-30)10-6-16/h3-10,14,19-20,30-31H,11-13H2,(H,27,32)(H,28,29,33)
InChIKeyIAIIYMYQJJLUOB-UHFFFAOYSA-N
XLogP2.08
TPSA115.31 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.45
LogP ≤ 52.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2,2-difluoroethyl)-3-[4-[2-[4-(hydroxymethyl)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-(hydroxymethyl)phenyl]ethynyl]phenyl]-2-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)propanamide (CID 142471114) is N-(2,2-difluoroethyl)-3-[4-[2-[4-(hydroxymethyl)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-(hydroxymethyl)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-(hydroxymethyl)phenyl]ethynyl]phenyl]-2-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)propanamide is O=C(NCC(F)F)C(Cc1ccc(C#Cc2ccc(CO)cc2)cc1)c1nc[nH]c(=O)c1O.
What is the InChIKey of N-(2,2-difluoroethyl)-3-[4-[2-[4-(hydroxymethyl)phenyl]ethynyl]phenyl]-2-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)propanamide?
The InChIKey is IAIIYMYQJJLUOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F2N3O4/c25-20(26)12-27-23(32)19(21-22(31)24(33)29-14-28-21)11-17-7-3-15(4-8-17)1-2-16-5-9-18(13-30)10-6-16/h3-10,14,19-20,30-31H,11-13H2,(H,27,32)(H,28,29,33).
What are the key properties of N-(2,2-difluoroethyl)-3-[4-[2-[4-(hydroxymethyl)phenyl]ethynyl]phenyl]-2-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)propanamide?
N-(2,2-difluoroethyl)-3-[4-[2-[4-(hydroxymethyl)phenyl]ethynyl]phenyl]-2-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)propanamide has a molecular weight of 453.45 g/mol, XLogP of 2.08, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-difluoroethyl)-3-[4-[2-[4-(hydroxymethyl)phenyl]ethynyl]phenyl]-2-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)propanamide is sourced from PubChem (CID 142471114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).