2-fluoro-N-[3-[4-[2-[4-(2-hydroxyethyl)phenyl]ethynyl]phenyl]-2-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)propyl]acetamide

C25H24FN3O4 — CID 142470913

IUPAC2-fluoro-N-[3-[4-[2-[4-(2-hydroxyethyl)phenyl]ethynyl]phenyl]-2-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)propyl]acetamide
SMILESO=C(CF)NCC(Cc1ccc(C#Cc2ccc(CCO)cc2)cc1)c1nc[nH]c(=O)c1O
InChIInChI=1S/C25H24FN3O4/c26-14-22(31)27-15-21(23-24(32)25(33)29-16-28-23)13-20-9-7-18(8-10-20)2-1-17-3-5-19(6-4-17)11-12-30/h3-10,16,21,30,32H,11-15H2,(H,27,31)(H,28,29,33)
InChIKeyPCONRBZAMBCJAT-UHFFFAOYSA-N
MW449.48 g/mol
LogP1.82
Rot. Bonds8

About 2-fluoro-N-[3-[4-[2-[4-(2-hydroxyethyl)phenyl]ethynyl]phenyl]-2-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)propyl]acetamide

2-fluoro-N-[3-[4-[2-[4-(2-hydroxyethyl)phenyl]ethynyl]phenyl]-2-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)propyl]acetamide (PubChem CID 142470913) has the molecular formula C25H24FN3O4 and a molecular weight of 449.48 g/mol. Its IUPAC name is 2-fluoro-N-[3-[4-[2-[4-(2-hydroxyethyl)phenyl]ethynyl]phenyl]-2-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)propyl]acetamide.

Molecular Properties

Compound Name2-fluoro-N-[3-[4-[2-[4-(2-hydroxyethyl)phenyl]ethynyl]phenyl]-2-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)propyl]acetamide
PubChem CID142470913
Molecular FormulaC25H24FN3O4
Molecular Weight449.48 g/mol
Exact Mass449.18
IUPAC Name2-fluoro-N-[3-[4-[2-[4-(2-hydroxyethyl)phenyl]ethynyl]phenyl]-2-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)propyl]acetamide
SMILESO=C(CF)NCC(Cc1ccc(C#Cc2ccc(CCO)cc2)cc1)c1nc[nH]c(=O)c1O
InChIInChI=1S/C25H24FN3O4/c26-14-22(31)27-15-21(23-24(32)25(33)29-16-28-23)13-20-9-7-18(8-10-20)2-1-17-3-5-19(6-4-17)11-12-30/h3-10,16,21,30,32H,11-15H2,(H,27,31)(H,28,29,33)
InChIKeyPCONRBZAMBCJAT-UHFFFAOYSA-N
XLogP1.82
TPSA115.31 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.48
LogP ≤ 51.82
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 2-fluoro-N-[3-[4-[2-[4-(2-hydroxyethyl)phenyl]ethynyl]phenyl]-2-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)propyl]acetamide?
The IUPAC name of 2-fluoro-N-[3-[4-[2-[4-(2-hydroxyethyl)phenyl]ethynyl]phenyl]-2-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)propyl]acetamide (CID 142470913) is 2-fluoro-N-[3-[4-[2-[4-(2-hydroxyethyl)phenyl]ethynyl]phenyl]-2-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)propyl]acetamide.
What is the SMILES notation for 2-fluoro-N-[3-[4-[2-[4-(2-hydroxyethyl)phenyl]ethynyl]phenyl]-2-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)propyl]acetamide?
The canonical SMILES for 2-fluoro-N-[3-[4-[2-[4-(2-hydroxyethyl)phenyl]ethynyl]phenyl]-2-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)propyl]acetamide is O=C(CF)NCC(Cc1ccc(C#Cc2ccc(CCO)cc2)cc1)c1nc[nH]c(=O)c1O.
What is the InChIKey of 2-fluoro-N-[3-[4-[2-[4-(2-hydroxyethyl)phenyl]ethynyl]phenyl]-2-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)propyl]acetamide?
The InChIKey is PCONRBZAMBCJAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FN3O4/c26-14-22(31)27-15-21(23-24(32)25(33)29-16-28-23)13-20-9-7-18(8-10-20)2-1-17-3-5-19(6-4-17)11-12-30/h3-10,16,21,30,32H,11-15H2,(H,27,31)(H,28,29,33).
What are the key properties of 2-fluoro-N-[3-[4-[2-[4-(2-hydroxyethyl)phenyl]ethynyl]phenyl]-2-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)propyl]acetamide?
2-fluoro-N-[3-[4-[2-[4-(2-hydroxyethyl)phenyl]ethynyl]phenyl]-2-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)propyl]acetamide has a molecular weight of 449.48 g/mol, XLogP of 1.82, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[3-[4-[2-[4-(2-hydroxyethyl)phenyl]ethynyl]phenyl]-2-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)propyl]acetamide is sourced from PubChem (CID 142470913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).