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

C26H23F2N5O3 — CID 142470892

IUPAC3-[4-[2-[4-[(cyanomethylamino)methyl]phenyl]ethynyl]phenyl]-N-(2,2-difluoroethyl)-2-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)propanamide
SMILESN#CCNCc1ccc(C#Cc2ccc(CC(C(=O)NCC(F)F)c3nc[nH]c(=O)c3O)cc2)cc1
InChIInChI=1S/C26H23F2N5O3/c27-22(28)15-31-25(35)21(23-24(34)26(36)33-16-32-23)13-19-7-3-17(4-8-19)1-2-18-5-9-20(10-6-18)14-30-12-11-29/h3-10,16,21-22,30,34H,12-15H2,(H,31,35)(H,32,33,36)
InChIKeyYNLUMZAEWTUJAG-UHFFFAOYSA-N
MW491.50 g/mol
LogP2.20
Rot. Bonds9

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

3-[4-[2-[4-[(cyanomethylamino)methyl]phenyl]ethynyl]phenyl]-N-(2,2-difluoroethyl)-2-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)propanamide (PubChem CID 142470892) has the molecular formula C26H23F2N5O3 and a molecular weight of 491.50 g/mol. Its IUPAC name is 3-[4-[2-[4-[(cyanomethylamino)methyl]phenyl]ethynyl]phenyl]-N-(2,2-difluoroethyl)-2-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)propanamide.

Molecular Properties

Compound Name3-[4-[2-[4-[(cyanomethylamino)methyl]phenyl]ethynyl]phenyl]-N-(2,2-difluoroethyl)-2-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)propanamide
PubChem CID142470892
Molecular FormulaC26H23F2N5O3
Molecular Weight491.50 g/mol
Exact Mass491.18
IUPAC Name3-[4-[2-[4-[(cyanomethylamino)methyl]phenyl]ethynyl]phenyl]-N-(2,2-difluoroethyl)-2-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)propanamide
SMILESN#CCNCc1ccc(C#Cc2ccc(CC(C(=O)NCC(F)F)c3nc[nH]c(=O)c3O)cc2)cc1
InChIInChI=1S/C26H23F2N5O3/c27-22(28)15-31-25(35)21(23-24(34)26(36)33-16-32-23)13-19-7-3-17(4-8-19)1-2-18-5-9-20(10-6-18)14-30-12-11-29/h3-10,16,21-22,30,34H,12-15H2,(H,31,35)(H,32,33,36)
InChIKeyYNLUMZAEWTUJAG-UHFFFAOYSA-N
XLogP2.20
TPSA130.90 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.50
LogP ≤ 52.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[4-[(cyanomethylamino)methyl]phenyl]ethynyl]phenyl]-N-(2,2-difluoroethyl)-2-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)propanamide?
The IUPAC name of 3-[4-[2-[4-[(cyanomethylamino)methyl]phenyl]ethynyl]phenyl]-N-(2,2-difluoroethyl)-2-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)propanamide (CID 142470892) is 3-[4-[2-[4-[(cyanomethylamino)methyl]phenyl]ethynyl]phenyl]-N-(2,2-difluoroethyl)-2-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)propanamide.
What is the SMILES notation for 3-[4-[2-[4-[(cyanomethylamino)methyl]phenyl]ethynyl]phenyl]-N-(2,2-difluoroethyl)-2-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)propanamide?
The canonical SMILES for 3-[4-[2-[4-[(cyanomethylamino)methyl]phenyl]ethynyl]phenyl]-N-(2,2-difluoroethyl)-2-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)propanamide is N#CCNCc1ccc(C#Cc2ccc(CC(C(=O)NCC(F)F)c3nc[nH]c(=O)c3O)cc2)cc1.
What is the InChIKey of 3-[4-[2-[4-[(cyanomethylamino)methyl]phenyl]ethynyl]phenyl]-N-(2,2-difluoroethyl)-2-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)propanamide?
The InChIKey is YNLUMZAEWTUJAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F2N5O3/c27-22(28)15-31-25(35)21(23-24(34)26(36)33-16-32-23)13-19-7-3-17(4-8-19)1-2-18-5-9-20(10-6-18)14-30-12-11-29/h3-10,16,21-22,30,34H,12-15H2,(H,31,35)(H,32,33,36).
What are the key properties of 3-[4-[2-[4-[(cyanomethylamino)methyl]phenyl]ethynyl]phenyl]-N-(2,2-difluoroethyl)-2-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)propanamide?
3-[4-[2-[4-[(cyanomethylamino)methyl]phenyl]ethynyl]phenyl]-N-(2,2-difluoroethyl)-2-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)propanamide has a molecular weight of 491.50 g/mol, XLogP of 2.20, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-[4-[(cyanomethylamino)methyl]phenyl]ethynyl]phenyl]-N-(2,2-difluoroethyl)-2-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)propanamide is sourced from PubChem (CID 142470892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).