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

C27H28F2N4O5S — CID 142470878

IUPACN-(2,2-difluoroethyl)-2-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)-3-[4-[2-[4-[(2-methylsulfonylethylamino)methyl]phenyl]ethynyl]phenyl]propanamide
SMILESCS(=O)(=O)CCNCc1ccc(C#Cc2ccc(CC(C(=O)NCC(F)F)c3nc[nH]c(=O)c3O)cc2)cc1
InChIInChI=1S/C27H28F2N4O5S/c1-39(37,38)13-12-30-15-21-10-6-19(7-11-21)3-2-18-4-8-20(9-5-18)14-22(26(35)31-16-23(28)29)24-25(34)27(36)33-17-32-24/h4-11,17,22-23,30,34H,12-16H2,1H3,(H,31,35)(H,32,33,36)
InChIKeyNSTOLXHMPZQMOQ-UHFFFAOYSA-N
MW558.61 g/mol
LogP1.72
Rot. Bonds11

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

N-(2,2-difluoroethyl)-2-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)-3-[4-[2-[4-[(2-methylsulfonylethylamino)methyl]phenyl]ethynyl]phenyl]propanamide (PubChem CID 142470878) has the molecular formula C27H28F2N4O5S and a molecular weight of 558.61 g/mol. Its IUPAC name is N-(2,2-difluoroethyl)-2-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)-3-[4-[2-[4-[(2-methylsulfonylethylamino)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-methylsulfonylethylamino)methyl]phenyl]ethynyl]phenyl]propanamide
PubChem CID142470878
Molecular FormulaC27H28F2N4O5S
Molecular Weight558.61 g/mol
Exact Mass558.17
IUPAC NameN-(2,2-difluoroethyl)-2-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)-3-[4-[2-[4-[(2-methylsulfonylethylamino)methyl]phenyl]ethynyl]phenyl]propanamide
SMILESCS(=O)(=O)CCNCc1ccc(C#Cc2ccc(CC(C(=O)NCC(F)F)c3nc[nH]c(=O)c3O)cc2)cc1
InChIInChI=1S/C27H28F2N4O5S/c1-39(37,38)13-12-30-15-21-10-6-19(7-11-21)3-2-18-4-8-20(9-5-18)14-22(26(35)31-16-23(28)29)24-25(34)27(36)33-17-32-24/h4-11,17,22-23,30,34H,12-16H2,1H3,(H,31,35)(H,32,33,36)
InChIKeyNSTOLXHMPZQMOQ-UHFFFAOYSA-N
XLogP1.72
TPSA141.25 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.61
LogP ≤ 51.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[(2-methylsulfonylethylamino)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-methylsulfonylethylamino)methyl]phenyl]ethynyl]phenyl]propanamide (CID 142470878) is N-(2,2-difluoroethyl)-2-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)-3-[4-[2-[4-[(2-methylsulfonylethylamino)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-methylsulfonylethylamino)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-methylsulfonylethylamino)methyl]phenyl]ethynyl]phenyl]propanamide is CS(=O)(=O)CCNCc1ccc(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-[(2-methylsulfonylethylamino)methyl]phenyl]ethynyl]phenyl]propanamide?
The InChIKey is NSTOLXHMPZQMOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F2N4O5S/c1-39(37,38)13-12-30-15-21-10-6-19(7-11-21)3-2-18-4-8-20(9-5-18)14-22(26(35)31-16-23(28)29)24-25(34)27(36)33-17-32-24/h4-11,17,22-23,30,34H,12-16H2,1H3,(H,31,35)(H,32,33,36).
What are the key properties of N-(2,2-difluoroethyl)-2-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)-3-[4-[2-[4-[(2-methylsulfonylethylamino)methyl]phenyl]ethynyl]phenyl]propanamide?
N-(2,2-difluoroethyl)-2-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)-3-[4-[2-[4-[(2-methylsulfonylethylamino)methyl]phenyl]ethynyl]phenyl]propanamide has a molecular weight of 558.61 g/mol, XLogP of 1.72, 11 rotatable bonds, 4 hydrogen bond donors, and 7 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-methylsulfonylethylamino)methyl]phenyl]ethynyl]phenyl]propanamide is sourced from PubChem (CID 142470878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).