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

C25H23F2N3O4 — CID 142470871

IUPAC2,2-difluoro-N-[3-[4-[2-[4-(2-hydroxyethyl)phenyl]ethynyl]phenyl]-2-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)propyl]acetamide
SMILESO=C(NCC(Cc1ccc(C#Cc2ccc(CCO)cc2)cc1)c1nc[nH]c(=O)c1O)C(F)F
InChIInChI=1S/C25H23F2N3O4/c26-23(27)25(34)28-14-20(21-22(32)24(33)30-15-29-21)13-19-9-7-17(8-10-19)2-1-16-3-5-18(6-4-16)11-12-31/h3-10,15,20,23,31-32H,11-14H2,(H,28,34)(H,29,30,33)
InChIKeyINORSKXWPQZEOT-UHFFFAOYSA-N
MW467.47 g/mol
LogP2.12
Rot. Bonds8

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

2,2-difluoro-N-[3-[4-[2-[4-(2-hydroxyethyl)phenyl]ethynyl]phenyl]-2-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)propyl]acetamide (PubChem CID 142470871) has the molecular formula C25H23F2N3O4 and a molecular weight of 467.47 g/mol. Its IUPAC name is 2,2-difluoro-N-[3-[4-[2-[4-(2-hydroxyethyl)phenyl]ethynyl]phenyl]-2-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)propyl]acetamide.

Molecular Properties

Compound Name2,2-difluoro-N-[3-[4-[2-[4-(2-hydroxyethyl)phenyl]ethynyl]phenyl]-2-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)propyl]acetamide
PubChem CID142470871
Molecular FormulaC25H23F2N3O4
Molecular Weight467.47 g/mol
Exact Mass467.17
IUPAC Name2,2-difluoro-N-[3-[4-[2-[4-(2-hydroxyethyl)phenyl]ethynyl]phenyl]-2-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)propyl]acetamide
SMILESO=C(NCC(Cc1ccc(C#Cc2ccc(CCO)cc2)cc1)c1nc[nH]c(=O)c1O)C(F)F
InChIInChI=1S/C25H23F2N3O4/c26-23(27)25(34)28-14-20(21-22(32)24(33)30-15-29-21)13-19-9-7-17(8-10-19)2-1-16-3-5-18(6-4-16)11-12-31/h3-10,15,20,23,31-32H,11-14H2,(H,28,34)(H,29,30,33)
InChIKeyINORSKXWPQZEOT-UHFFFAOYSA-N
XLogP2.12
TPSA115.31 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.47
LogP ≤ 52.12
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 2,2-difluoro-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 2,2-difluoro-N-[3-[4-[2-[4-(2-hydroxyethyl)phenyl]ethynyl]phenyl]-2-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)propyl]acetamide (CID 142470871) is 2,2-difluoro-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 2,2-difluoro-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 2,2-difluoro-N-[3-[4-[2-[4-(2-hydroxyethyl)phenyl]ethynyl]phenyl]-2-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)propyl]acetamide is O=C(NCC(Cc1ccc(C#Cc2ccc(CCO)cc2)cc1)c1nc[nH]c(=O)c1O)C(F)F.
What is the InChIKey of 2,2-difluoro-N-[3-[4-[2-[4-(2-hydroxyethyl)phenyl]ethynyl]phenyl]-2-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)propyl]acetamide?
The InChIKey is INORSKXWPQZEOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F2N3O4/c26-23(27)25(34)28-14-20(21-22(32)24(33)30-15-29-21)13-19-9-7-17(8-10-19)2-1-16-3-5-18(6-4-16)11-12-31/h3-10,15,20,23,31-32H,11-14H2,(H,28,34)(H,29,30,33).
What are the key properties of 2,2-difluoro-N-[3-[4-[2-[4-(2-hydroxyethyl)phenyl]ethynyl]phenyl]-2-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)propyl]acetamide?
2,2-difluoro-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 467.47 g/mol, XLogP of 2.12, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-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 142470871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).