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

C29H31FN4O4 — CID 142470920

IUPAC2-fluoro-N-[2-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)-3-[4-[2-[4-[[(3R)-3-methoxypyrrolidin-1-yl]methyl]phenyl]ethynyl]phenyl]propyl]acetamide
SMILESCO[C@@H]1CCN(Cc2ccc(C#Cc3ccc(CC(CNC(=O)CF)c4nc[nH]c(=O)c4O)cc3)cc2)C1
InChIInChI=1S/C29H31FN4O4/c1-38-25-12-13-34(18-25)17-23-10-6-21(7-11-23)3-2-20-4-8-22(9-5-20)14-24(16-31-26(35)15-30)27-28(36)29(37)33-19-32-27/h4-11,19,24-25,36H,12-18H2,1H3,(H,31,35)(H,32,33,37)/t24?,25-/m1/s1
InChIKeyDGTJMXYLPFDKBE-WUBHUQEYSA-N
MW518.59 g/mol
LogP2.51
Rot. Bonds9

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

2-fluoro-N-[2-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)-3-[4-[2-[4-[[(3R)-3-methoxypyrrolidin-1-yl]methyl]phenyl]ethynyl]phenyl]propyl]acetamide (PubChem CID 142470920) has the molecular formula C29H31FN4O4 and a molecular weight of 518.59 g/mol. Its IUPAC name is 2-fluoro-N-[2-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)-3-[4-[2-[4-[[(3R)-3-methoxypyrrolidin-1-yl]methyl]phenyl]ethynyl]phenyl]propyl]acetamide.

Molecular Properties

Compound Name2-fluoro-N-[2-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)-3-[4-[2-[4-[[(3R)-3-methoxypyrrolidin-1-yl]methyl]phenyl]ethynyl]phenyl]propyl]acetamide
PubChem CID142470920
Molecular FormulaC29H31FN4O4
Molecular Weight518.59 g/mol
Exact Mass518.23
IUPAC Name2-fluoro-N-[2-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)-3-[4-[2-[4-[[(3R)-3-methoxypyrrolidin-1-yl]methyl]phenyl]ethynyl]phenyl]propyl]acetamide
SMILESCO[C@@H]1CCN(Cc2ccc(C#Cc3ccc(CC(CNC(=O)CF)c4nc[nH]c(=O)c4O)cc3)cc2)C1
InChIInChI=1S/C29H31FN4O4/c1-38-25-12-13-34(18-25)17-23-10-6-21(7-11-23)3-2-20-4-8-22(9-5-20)14-24(16-31-26(35)15-30)27-28(36)29(37)33-19-32-27/h4-11,19,24-25,36H,12-18H2,1H3,(H,31,35)(H,32,33,37)/t24?,25-/m1/s1
InChIKeyDGTJMXYLPFDKBE-WUBHUQEYSA-N
XLogP2.51
TPSA107.55 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.59
LogP ≤ 52.51
H-Bond Donors ≤ 53
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-[2-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)-3-[4-[2-[4-[[(3R)-3-methoxypyrrolidin-1-yl]methyl]phenyl]ethynyl]phenyl]propyl]acetamide?
The IUPAC name of 2-fluoro-N-[2-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)-3-[4-[2-[4-[[(3R)-3-methoxypyrrolidin-1-yl]methyl]phenyl]ethynyl]phenyl]propyl]acetamide (CID 142470920) is 2-fluoro-N-[2-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)-3-[4-[2-[4-[[(3R)-3-methoxypyrrolidin-1-yl]methyl]phenyl]ethynyl]phenyl]propyl]acetamide.
What is the SMILES notation for 2-fluoro-N-[2-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)-3-[4-[2-[4-[[(3R)-3-methoxypyrrolidin-1-yl]methyl]phenyl]ethynyl]phenyl]propyl]acetamide?
The canonical SMILES for 2-fluoro-N-[2-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)-3-[4-[2-[4-[[(3R)-3-methoxypyrrolidin-1-yl]methyl]phenyl]ethynyl]phenyl]propyl]acetamide is CO[C@@H]1CCN(Cc2ccc(C#Cc3ccc(CC(CNC(=O)CF)c4nc[nH]c(=O)c4O)cc3)cc2)C1.
What is the InChIKey of 2-fluoro-N-[2-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)-3-[4-[2-[4-[[(3R)-3-methoxypyrrolidin-1-yl]methyl]phenyl]ethynyl]phenyl]propyl]acetamide?
The InChIKey is DGTJMXYLPFDKBE-WUBHUQEYSA-N. The full InChI is InChI=1S/C29H31FN4O4/c1-38-25-12-13-34(18-25)17-23-10-6-21(7-11-23)3-2-20-4-8-22(9-5-20)14-24(16-31-26(35)15-30)27-28(36)29(37)33-19-32-27/h4-11,19,24-25,36H,12-18H2,1H3,(H,31,35)(H,32,33,37)/t24?,25-/m1/s1.
What are the key properties of 2-fluoro-N-[2-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)-3-[4-[2-[4-[[(3R)-3-methoxypyrrolidin-1-yl]methyl]phenyl]ethynyl]phenyl]propyl]acetamide?
2-fluoro-N-[2-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)-3-[4-[2-[4-[[(3R)-3-methoxypyrrolidin-1-yl]methyl]phenyl]ethynyl]phenyl]propyl]acetamide has a molecular weight of 518.59 g/mol, XLogP of 2.51, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[2-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)-3-[4-[2-[4-[[(3R)-3-methoxypyrrolidin-1-yl]methyl]phenyl]ethynyl]phenyl]propyl]acetamide is sourced from PubChem (CID 142470920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).