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

C29H30F2N4O4 — CID 142470894

IUPACN-(2,2-difluoroethyl)-2-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)-3-[4-[2-[4-[(2-methylmorpholin-4-yl)methyl]phenyl]ethynyl]phenyl]propanamide
SMILESCC1CN(Cc2ccc(C#Cc3ccc(CC(C(=O)NCC(F)F)c4nc[nH]c(=O)c4O)cc3)cc2)CCO1
InChIInChI=1S/C29H30F2N4O4/c1-19-16-35(12-13-39-19)17-23-10-6-21(7-11-23)3-2-20-4-8-22(9-5-20)14-24(28(37)32-15-25(30)31)26-27(36)29(38)34-18-33-26/h4-11,18-19,24-25,36H,12-17H2,1H3,(H,32,37)(H,33,34,38)
InChIKeyGIDJQQGRVMPZMV-UHFFFAOYSA-N
MW536.58 g/mol
LogP2.80
Rot. Bonds8

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

N-(2,2-difluoroethyl)-2-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)-3-[4-[2-[4-[(2-methylmorpholin-4-yl)methyl]phenyl]ethynyl]phenyl]propanamide (PubChem CID 142470894) has the molecular formula C29H30F2N4O4 and a molecular weight of 536.58 g/mol. Its IUPAC name is N-(2,2-difluoroethyl)-2-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)-3-[4-[2-[4-[(2-methylmorpholin-4-yl)methyl]phenyl]ethynyl]phenyl]propanamide.

Molecular Properties

Compound NameN-(2,2-difluoroethyl)-2-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)-3-[4-[2-[4-[(2-methylmorpholin-4-yl)methyl]phenyl]ethynyl]phenyl]propanamide
PubChem CID142470894
Molecular FormulaC29H30F2N4O4
Molecular Weight536.58 g/mol
Exact Mass536.22
IUPAC NameN-(2,2-difluoroethyl)-2-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)-3-[4-[2-[4-[(2-methylmorpholin-4-yl)methyl]phenyl]ethynyl]phenyl]propanamide
SMILESCC1CN(Cc2ccc(C#Cc3ccc(CC(C(=O)NCC(F)F)c4nc[nH]c(=O)c4O)cc3)cc2)CCO1
InChIInChI=1S/C29H30F2N4O4/c1-19-16-35(12-13-39-19)17-23-10-6-21(7-11-23)3-2-20-4-8-22(9-5-20)14-24(28(37)32-15-25(30)31)26-27(36)29(38)34-18-33-26/h4-11,18-19,24-25,36H,12-17H2,1H3,(H,32,37)(H,33,34,38)
InChIKeyGIDJQQGRVMPZMV-UHFFFAOYSA-N
XLogP2.80
TPSA107.55 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.58
LogP ≤ 52.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-(2,2-difluoroethyl)-2-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)-3-[4-[2-[4-[(2-methylmorpholin-4-yl)methyl]phenyl]ethynyl]phenyl]propanamide with MolForge

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

Launch Full Analysis

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-[(2-methylmorpholin-4-yl)methyl]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-[(2-methylmorpholin-4-yl)methyl]phenyl]ethynyl]phenyl]propanamide (CID 142470894) is N-(2,2-difluoroethyl)-2-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)-3-[4-[2-[4-[(2-methylmorpholin-4-yl)methyl]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-[(2-methylmorpholin-4-yl)methyl]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-[(2-methylmorpholin-4-yl)methyl]phenyl]ethynyl]phenyl]propanamide is CC1CN(Cc2ccc(C#Cc3ccc(CC(C(=O)NCC(F)F)c4nc[nH]c(=O)c4O)cc3)cc2)CCO1.
What is the InChIKey of N-(2,2-difluoroethyl)-2-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)-3-[4-[2-[4-[(2-methylmorpholin-4-yl)methyl]phenyl]ethynyl]phenyl]propanamide?
The InChIKey is GIDJQQGRVMPZMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30F2N4O4/c1-19-16-35(12-13-39-19)17-23-10-6-21(7-11-23)3-2-20-4-8-22(9-5-20)14-24(28(37)32-15-25(30)31)26-27(36)29(38)34-18-33-26/h4-11,18-19,24-25,36H,12-17H2,1H3,(H,32,37)(H,33,34,38).
What are the key properties of N-(2,2-difluoroethyl)-2-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)-3-[4-[2-[4-[(2-methylmorpholin-4-yl)methyl]phenyl]ethynyl]phenyl]propanamide?
N-(2,2-difluoroethyl)-2-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)-3-[4-[2-[4-[(2-methylmorpholin-4-yl)methyl]phenyl]ethynyl]phenyl]propanamide has a molecular weight of 536.58 g/mol, XLogP of 2.80, 8 rotatable bonds, 3 hydrogen bond donors, and 6 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-[(2-methylmorpholin-4-yl)methyl]phenyl]ethynyl]phenyl]propanamide is sourced from PubChem (CID 142470894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).