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

C25H23F2N3O4 — CID 142470962

IUPACN-(2,2-difluoroethyl)-2-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)-3-[4-[2-[4-(methoxymethyl)phenyl]ethynyl]phenyl]propanamide
SMILESCOCc1ccc(C#Cc2ccc(CC(C(=O)NCC(F)F)c3nc[nH]c(=O)c3O)cc2)cc1
InChIInChI=1S/C25H23F2N3O4/c1-34-14-19-10-6-17(7-11-19)3-2-16-4-8-18(9-5-16)12-20(24(32)28-13-21(26)27)22-23(31)25(33)30-15-29-22/h4-11,15,20-21,31H,12-14H2,1H3,(H,28,32)(H,29,30,33)
InChIKeyWSXVSTLWHNMVIZ-UHFFFAOYSA-N
MW467.47 g/mol
LogP2.73
Rot. Bonds8

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

N-(2,2-difluoroethyl)-2-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)-3-[4-[2-[4-(methoxymethyl)phenyl]ethynyl]phenyl]propanamide (PubChem CID 142470962) has the molecular formula C25H23F2N3O4 and a molecular weight of 467.47 g/mol. Its IUPAC name is N-(2,2-difluoroethyl)-2-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)-3-[4-[2-[4-(methoxymethyl)phenyl]ethynyl]phenyl]propanamide.

Molecular Properties

Compound NameN-(2,2-difluoroethyl)-2-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)-3-[4-[2-[4-(methoxymethyl)phenyl]ethynyl]phenyl]propanamide
PubChem CID142470962
Molecular FormulaC25H23F2N3O4
Molecular Weight467.47 g/mol
Exact Mass467.17
IUPAC NameN-(2,2-difluoroethyl)-2-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)-3-[4-[2-[4-(methoxymethyl)phenyl]ethynyl]phenyl]propanamide
SMILESCOCc1ccc(C#Cc2ccc(CC(C(=O)NCC(F)F)c3nc[nH]c(=O)c3O)cc2)cc1
InChIInChI=1S/C25H23F2N3O4/c1-34-14-19-10-6-17(7-11-19)3-2-16-4-8-18(9-5-16)12-20(24(32)28-13-21(26)27)22-23(31)25(33)30-15-29-22/h4-11,15,20-21,31H,12-14H2,1H3,(H,28,32)(H,29,30,33)
InChIKeyWSXVSTLWHNMVIZ-UHFFFAOYSA-N
XLogP2.73
TPSA104.31 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.47
LogP ≤ 52.73
H-Bond Donors ≤ 53
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)-2-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)-3-[4-[2-[4-(methoxymethyl)phenyl]ethynyl]phenyl]propanamide?
The IUPAC name of N-(2,2-difluoroethyl)-2-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)-3-[4-[2-[4-(methoxymethyl)phenyl]ethynyl]phenyl]propanamide (CID 142470962) is N-(2,2-difluoroethyl)-2-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)-3-[4-[2-[4-(methoxymethyl)phenyl]ethynyl]phenyl]propanamide.
What is the SMILES notation for N-(2,2-difluoroethyl)-2-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)-3-[4-[2-[4-(methoxymethyl)phenyl]ethynyl]phenyl]propanamide?
The canonical SMILES for N-(2,2-difluoroethyl)-2-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)-3-[4-[2-[4-(methoxymethyl)phenyl]ethynyl]phenyl]propanamide is COCc1ccc(C#Cc2ccc(CC(C(=O)NCC(F)F)c3nc[nH]c(=O)c3O)cc2)cc1.
What is the InChIKey of N-(2,2-difluoroethyl)-2-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)-3-[4-[2-[4-(methoxymethyl)phenyl]ethynyl]phenyl]propanamide?
The InChIKey is WSXVSTLWHNMVIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F2N3O4/c1-34-14-19-10-6-17(7-11-19)3-2-16-4-8-18(9-5-16)12-20(24(32)28-13-21(26)27)22-23(31)25(33)30-15-29-22/h4-11,15,20-21,31H,12-14H2,1H3,(H,28,32)(H,29,30,33).
What are the key properties of N-(2,2-difluoroethyl)-2-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)-3-[4-[2-[4-(methoxymethyl)phenyl]ethynyl]phenyl]propanamide?
N-(2,2-difluoroethyl)-2-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)-3-[4-[2-[4-(methoxymethyl)phenyl]ethynyl]phenyl]propanamide has a molecular weight of 467.47 g/mol, XLogP of 2.73, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-difluoroethyl)-2-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)-3-[4-[2-[4-(methoxymethyl)phenyl]ethynyl]phenyl]propanamide is sourced from PubChem (CID 142470962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).