N-[1-[[4-[2-[3-fluoro-4-[(2S)-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 146447077

IUPACN-[1-[[4-[2-[3-fluoro-4-[(2S)-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@@H](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)/t22-/m1/s1
InChIKeyYVCNZXKAYKBIHO-JOCHJYFZSA-N
MW534.59 g/mol
LogP1.41
Rot. Bonds8

About N-[1-[[4-[2-[3-fluoro-4-[(2S)-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-[(2S)-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 146447077) 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-[(2S)-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-[(2S)-1-hydroxy-3-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)propan-2-yl]phenyl]ethynyl]phenyl]methyl]piperidin-4-yl]-2-hydroxyacetamide
PubChem CID146447077
Molecular FormulaC29H31FN4O5
Molecular Weight534.59 g/mol
Exact Mass534.23
IUPAC NameN-[1-[[4-[2-[3-fluoro-4-[(2S)-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@@H](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)/t22-/m1/s1
InChIKeyYVCNZXKAYKBIHO-JOCHJYFZSA-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'}

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Frequently Asked Questions

What is the IUPAC name of N-[1-[[4-[2-[3-fluoro-4-[(2S)-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-[(2S)-1-hydroxy-3-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)propan-2-yl]phenyl]ethynyl]phenyl]methyl]piperidin-4-yl]-2-hydroxyacetamide (CID 146447077) is N-[1-[[4-[2-[3-fluoro-4-[(2S)-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-[(2S)-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-[(2S)-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@@H](CO)Cc4nc[nH]c(=O)c4O)c(F)c3)cc2)CC1.
What is the InChIKey of N-[1-[[4-[2-[3-fluoro-4-[(2S)-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-JOCHJYFZSA-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)/t22-/m1/s1.
What are the key properties of N-[1-[[4-[2-[3-fluoro-4-[(2S)-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-[(2S)-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-[(2S)-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 146447077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).