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

C25H23F2N3O4 — CID 142470875

IUPACN-(2,2-difluoroethyl)-3-[4-[2-[3-(2-hydroxyethyl)phenyl]ethynyl]phenyl]-2-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)propanamide
SMILESO=C(NCC(F)F)C(Cc1ccc(C#Cc2cccc(CCO)c2)cc1)c1nc[nH]c(=O)c1O
InChIInChI=1S/C25H23F2N3O4/c26-21(27)14-28-24(33)20(22-23(32)25(34)30-15-29-22)13-19-8-5-16(6-9-19)4-7-17-2-1-3-18(12-17)10-11-31/h1-3,5-6,8-9,12,15,20-21,31-32H,10-11,13-14H2,(H,28,33)(H,29,30,34)
InChIKeyIFFDEWCLVUPHCP-UHFFFAOYSA-N
MW467.47 g/mol
LogP2.12
Rot. Bonds8

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

N-(2,2-difluoroethyl)-3-[4-[2-[3-(2-hydroxyethyl)phenyl]ethynyl]phenyl]-2-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)propanamide (PubChem CID 142470875) has the molecular formula C25H23F2N3O4 and a molecular weight of 467.47 g/mol. Its IUPAC name is N-(2,2-difluoroethyl)-3-[4-[2-[3-(2-hydroxyethyl)phenyl]ethynyl]phenyl]-2-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)propanamide.

Molecular Properties

Compound NameN-(2,2-difluoroethyl)-3-[4-[2-[3-(2-hydroxyethyl)phenyl]ethynyl]phenyl]-2-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)propanamide
PubChem CID142470875
Molecular FormulaC25H23F2N3O4
Molecular Weight467.47 g/mol
Exact Mass467.17
IUPAC NameN-(2,2-difluoroethyl)-3-[4-[2-[3-(2-hydroxyethyl)phenyl]ethynyl]phenyl]-2-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)propanamide
SMILESO=C(NCC(F)F)C(Cc1ccc(C#Cc2cccc(CCO)c2)cc1)c1nc[nH]c(=O)c1O
InChIInChI=1S/C25H23F2N3O4/c26-21(27)14-28-24(33)20(22-23(32)25(34)30-15-29-22)13-19-8-5-16(6-9-19)4-7-17-2-1-3-18(12-17)10-11-31/h1-3,5-6,8-9,12,15,20-21,31-32H,10-11,13-14H2,(H,28,33)(H,29,30,34)
InChIKeyIFFDEWCLVUPHCP-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 N-(2,2-difluoroethyl)-3-[4-[2-[3-(2-hydroxyethyl)phenyl]ethynyl]phenyl]-2-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)propanamide?
The IUPAC name of N-(2,2-difluoroethyl)-3-[4-[2-[3-(2-hydroxyethyl)phenyl]ethynyl]phenyl]-2-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)propanamide (CID 142470875) is N-(2,2-difluoroethyl)-3-[4-[2-[3-(2-hydroxyethyl)phenyl]ethynyl]phenyl]-2-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)propanamide.
What is the SMILES notation for N-(2,2-difluoroethyl)-3-[4-[2-[3-(2-hydroxyethyl)phenyl]ethynyl]phenyl]-2-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)propanamide?
The canonical SMILES for N-(2,2-difluoroethyl)-3-[4-[2-[3-(2-hydroxyethyl)phenyl]ethynyl]phenyl]-2-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)propanamide is O=C(NCC(F)F)C(Cc1ccc(C#Cc2cccc(CCO)c2)cc1)c1nc[nH]c(=O)c1O.
What is the InChIKey of N-(2,2-difluoroethyl)-3-[4-[2-[3-(2-hydroxyethyl)phenyl]ethynyl]phenyl]-2-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)propanamide?
The InChIKey is IFFDEWCLVUPHCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F2N3O4/c26-21(27)14-28-24(33)20(22-23(32)25(34)30-15-29-22)13-19-8-5-16(6-9-19)4-7-17-2-1-3-18(12-17)10-11-31/h1-3,5-6,8-9,12,15,20-21,31-32H,10-11,13-14H2,(H,28,33)(H,29,30,34).
What are the key properties of N-(2,2-difluoroethyl)-3-[4-[2-[3-(2-hydroxyethyl)phenyl]ethynyl]phenyl]-2-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)propanamide?
N-(2,2-difluoroethyl)-3-[4-[2-[3-(2-hydroxyethyl)phenyl]ethynyl]phenyl]-2-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)propanamide 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 N-(2,2-difluoroethyl)-3-[4-[2-[3-(2-hydroxyethyl)phenyl]ethynyl]phenyl]-2-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)propanamide is sourced from PubChem (CID 142470875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).