N-[1-[[4-[2-[3-fluoro-4-[1-hydroxy-3-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)propan-2-yl]phenyl]ethynyl]phenyl]methyl]piperidin-4-yl]-2-hydroxyacetamide

C29H31FN4O5 — CID 146447082

IUPACN-[1-[[4-[2-[3-fluoro-4-[1-hydroxy-3-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)propan-2-yl]phenyl]ethynyl]phenyl]methyl]piperidin-4-yl]-2-hydroxyacetamide
SMILESO=C(CO)NC1CCN(Cc2ccc(C#Cc3ccc(C(CO)Cc4nc[nH]c(=O)c4O)c(F)c3)cc2)CC1
InChIInChI=1S/C29H31FN4O5/c30-25-13-20(7-8-24(25)22(16-35)14-26-28(38)29(39)32-18-31-26)4-1-19-2-5-21(6-3-19)15-34-11-9-23(10-12-34)33-27(37)17-36/h2-3,5-8,13,18,22-23,35-36,38H,9-12,14-17H2,(H,33,37)(H,31,32,39)
InChIKeyYVCNZXKAYKBIHO-UHFFFAOYSA-N
MW534.59 g/mol
LogP1.41
Rot. Bonds8

About N-[1-[[4-[2-[3-fluoro-4-[1-hydroxy-3-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)propan-2-yl]phenyl]ethynyl]phenyl]methyl]piperidin-4-yl]-2-hydroxyacetamide

N-[1-[[4-[2-[3-fluoro-4-[1-hydroxy-3-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)propan-2-yl]phenyl]ethynyl]phenyl]methyl]piperidin-4-yl]-2-hydroxyacetamide (PubChem CID 146447082) has the molecular formula C29H31FN4O5 and a molecular weight of 534.59 g/mol. Its IUPAC name is N-[1-[[4-[2-[3-fluoro-4-[1-hydroxy-3-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)propan-2-yl]phenyl]ethynyl]phenyl]methyl]piperidin-4-yl]-2-hydroxyacetamide.

Molecular Properties

Compound NameN-[1-[[4-[2-[3-fluoro-4-[1-hydroxy-3-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)propan-2-yl]phenyl]ethynyl]phenyl]methyl]piperidin-4-yl]-2-hydroxyacetamide
PubChem CID146447082
Molecular FormulaC29H31FN4O5
Molecular Weight534.59 g/mol
Exact Mass534.23
IUPAC NameN-[1-[[4-[2-[3-fluoro-4-[1-hydroxy-3-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)propan-2-yl]phenyl]ethynyl]phenyl]methyl]piperidin-4-yl]-2-hydroxyacetamide
SMILESO=C(CO)NC1CCN(Cc2ccc(C#Cc3ccc(C(CO)Cc4nc[nH]c(=O)c4O)c(F)c3)cc2)CC1
InChIInChI=1S/C29H31FN4O5/c30-25-13-20(7-8-24(25)22(16-35)14-26-28(38)29(39)32-18-31-26)4-1-19-2-5-21(6-3-19)15-34-11-9-23(10-12-34)33-27(37)17-36/h2-3,5-8,13,18,22-23,35-36,38H,9-12,14-17H2,(H,33,37)(H,31,32,39)
InChIKeyYVCNZXKAYKBIHO-UHFFFAOYSA-N
XLogP1.41
TPSA138.78 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.59
LogP ≤ 51.41
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-[1-[[4-[2-[3-fluoro-4-[1-hydroxy-3-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)propan-2-yl]phenyl]ethynyl]phenyl]methyl]piperidin-4-yl]-2-hydroxyacetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 146447326
CID 146447326
CID 178855909
CID 178855909
CID 178855910
CID 178855910
CID 178855912
CID 178855912
CID 142470871
CID 142470871
CID 142470872
CID 142470872
CID 142470877
CID 142470877
CID 142470879
CID 142470879
CID 142470913
CID 142470913
CID 142470916
CID 142470916
CID 142470919
CID 142470919
CID 142470922
CID 142470922

Frequently Asked Questions

What is the IUPAC name of N-[1-[[4-[2-[3-fluoro-4-[1-hydroxy-3-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)propan-2-yl]phenyl]ethynyl]phenyl]methyl]piperidin-4-yl]-2-hydroxyacetamide?
The IUPAC name of N-[1-[[4-[2-[3-fluoro-4-[1-hydroxy-3-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)propan-2-yl]phenyl]ethynyl]phenyl]methyl]piperidin-4-yl]-2-hydroxyacetamide (CID 146447082) is N-[1-[[4-[2-[3-fluoro-4-[1-hydroxy-3-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)propan-2-yl]phenyl]ethynyl]phenyl]methyl]piperidin-4-yl]-2-hydroxyacetamide.
What is the SMILES notation for N-[1-[[4-[2-[3-fluoro-4-[1-hydroxy-3-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)propan-2-yl]phenyl]ethynyl]phenyl]methyl]piperidin-4-yl]-2-hydroxyacetamide?
The canonical SMILES for N-[1-[[4-[2-[3-fluoro-4-[1-hydroxy-3-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)propan-2-yl]phenyl]ethynyl]phenyl]methyl]piperidin-4-yl]-2-hydroxyacetamide is O=C(CO)NC1CCN(Cc2ccc(C#Cc3ccc(C(CO)Cc4nc[nH]c(=O)c4O)c(F)c3)cc2)CC1.
What is the InChIKey of N-[1-[[4-[2-[3-fluoro-4-[1-hydroxy-3-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)propan-2-yl]phenyl]ethynyl]phenyl]methyl]piperidin-4-yl]-2-hydroxyacetamide?
The InChIKey is YVCNZXKAYKBIHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31FN4O5/c30-25-13-20(7-8-24(25)22(16-35)14-26-28(38)29(39)32-18-31-26)4-1-19-2-5-21(6-3-19)15-34-11-9-23(10-12-34)33-27(37)17-36/h2-3,5-8,13,18,22-23,35-36,38H,9-12,14-17H2,(H,33,37)(H,31,32,39).
What are the key properties of N-[1-[[4-[2-[3-fluoro-4-[1-hydroxy-3-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)propan-2-yl]phenyl]ethynyl]phenyl]methyl]piperidin-4-yl]-2-hydroxyacetamide?
N-[1-[[4-[2-[3-fluoro-4-[1-hydroxy-3-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)propan-2-yl]phenyl]ethynyl]phenyl]methyl]piperidin-4-yl]-2-hydroxyacetamide has a molecular weight of 534.59 g/mol, XLogP of 1.41, 8 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[[4-[2-[3-fluoro-4-[1-hydroxy-3-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)propan-2-yl]phenyl]ethynyl]phenyl]methyl]piperidin-4-yl]-2-hydroxyacetamide is sourced from PubChem (CID 146447082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).