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

C27H27FN4O4 — CID 142470916

IUPAC2-fluoro-N-[3-[4-[2-[4-[(3-hydroxyazetidin-1-yl)methyl]phenyl]ethynyl]phenyl]-2-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)propyl]acetamide
SMILESO=C(CF)NCC(Cc1ccc(C#Cc2ccc(CN3CC(O)C3)cc2)cc1)c1nc[nH]c(=O)c1O
InChIInChI=1S/C27H27FN4O4/c28-12-24(34)29-13-22(25-26(35)27(36)31-17-30-25)11-20-7-3-18(4-8-20)1-2-19-5-9-21(10-6-19)14-32-15-23(33)16-32/h3-10,17,22-23,33,35H,11-16H2,(H,29,34)(H,30,31,36)
InChIKeyFOMXIOCHEPGZFQ-UHFFFAOYSA-N
MW490.54 g/mol
LogP1.46
Rot. Bonds8

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

2-fluoro-N-[3-[4-[2-[4-[(3-hydroxyazetidin-1-yl)methyl]phenyl]ethynyl]phenyl]-2-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)propyl]acetamide (PubChem CID 142470916) has the molecular formula C27H27FN4O4 and a molecular weight of 490.54 g/mol. Its IUPAC name is 2-fluoro-N-[3-[4-[2-[4-[(3-hydroxyazetidin-1-yl)methyl]phenyl]ethynyl]phenyl]-2-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)propyl]acetamide.

Molecular Properties

Compound Name2-fluoro-N-[3-[4-[2-[4-[(3-hydroxyazetidin-1-yl)methyl]phenyl]ethynyl]phenyl]-2-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)propyl]acetamide
PubChem CID142470916
Molecular FormulaC27H27FN4O4
Molecular Weight490.54 g/mol
Exact Mass490.20
IUPAC Name2-fluoro-N-[3-[4-[2-[4-[(3-hydroxyazetidin-1-yl)methyl]phenyl]ethynyl]phenyl]-2-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)propyl]acetamide
SMILESO=C(CF)NCC(Cc1ccc(C#Cc2ccc(CN3CC(O)C3)cc2)cc1)c1nc[nH]c(=O)c1O
InChIInChI=1S/C27H27FN4O4/c28-12-24(34)29-13-22(25-26(35)27(36)31-17-30-25)11-20-7-3-18(4-8-20)1-2-19-5-9-21(10-6-19)14-32-15-23(33)16-32/h3-10,17,22-23,33,35H,11-16H2,(H,29,34)(H,30,31,36)
InChIKeyFOMXIOCHEPGZFQ-UHFFFAOYSA-N
XLogP1.46
TPSA118.55 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.54
LogP ≤ 51.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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-[(3-hydroxyazetidin-1-yl)methyl]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-[(3-hydroxyazetidin-1-yl)methyl]phenyl]ethynyl]phenyl]-2-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)propyl]acetamide (CID 142470916) is 2-fluoro-N-[3-[4-[2-[4-[(3-hydroxyazetidin-1-yl)methyl]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-[(3-hydroxyazetidin-1-yl)methyl]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-[(3-hydroxyazetidin-1-yl)methyl]phenyl]ethynyl]phenyl]-2-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)propyl]acetamide is O=C(CF)NCC(Cc1ccc(C#Cc2ccc(CN3CC(O)C3)cc2)cc1)c1nc[nH]c(=O)c1O.
What is the InChIKey of 2-fluoro-N-[3-[4-[2-[4-[(3-hydroxyazetidin-1-yl)methyl]phenyl]ethynyl]phenyl]-2-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)propyl]acetamide?
The InChIKey is FOMXIOCHEPGZFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FN4O4/c28-12-24(34)29-13-22(25-26(35)27(36)31-17-30-25)11-20-7-3-18(4-8-20)1-2-19-5-9-21(10-6-19)14-32-15-23(33)16-32/h3-10,17,22-23,33,35H,11-16H2,(H,29,34)(H,30,31,36).
What are the key properties of 2-fluoro-N-[3-[4-[2-[4-[(3-hydroxyazetidin-1-yl)methyl]phenyl]ethynyl]phenyl]-2-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)propyl]acetamide?
2-fluoro-N-[3-[4-[2-[4-[(3-hydroxyazetidin-1-yl)methyl]phenyl]ethynyl]phenyl]-2-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)propyl]acetamide has a molecular weight of 490.54 g/mol, XLogP of 1.46, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[3-[4-[2-[4-[(3-hydroxyazetidin-1-yl)methyl]phenyl]ethynyl]phenyl]-2-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)propyl]acetamide is sourced from PubChem (CID 142470916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).