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

C26H26F2N4O4 — CID 142470889

IUPACN-(2,2-difluoroethyl)-3-[4-[2-[4-[(2-hydroxyethylamino)methyl]phenyl]ethynyl]phenyl]-2-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)propanamide
SMILESO=C(NCC(F)F)C(Cc1ccc(C#Cc2ccc(CNCCO)cc2)cc1)c1nc[nH]c(=O)c1O
InChIInChI=1S/C26H26F2N4O4/c27-22(28)15-30-25(35)21(23-24(34)26(36)32-16-31-23)13-19-7-3-17(4-8-19)1-2-18-5-9-20(10-6-18)14-29-11-12-33/h3-10,16,21-22,29,33-34H,11-15H2,(H,30,35)(H,31,32,36)
InChIKeyPCJUOXDMPUUZEC-UHFFFAOYSA-N
MW496.51 g/mol
LogP1.66
Rot. Bonds10

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

N-(2,2-difluoroethyl)-3-[4-[2-[4-[(2-hydroxyethylamino)methyl]phenyl]ethynyl]phenyl]-2-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)propanamide (PubChem CID 142470889) has the molecular formula C26H26F2N4O4 and a molecular weight of 496.51 g/mol. Its IUPAC name is N-(2,2-difluoroethyl)-3-[4-[2-[4-[(2-hydroxyethylamino)methyl]phenyl]ethynyl]phenyl]-2-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)propanamide.

Molecular Properties

Compound NameN-(2,2-difluoroethyl)-3-[4-[2-[4-[(2-hydroxyethylamino)methyl]phenyl]ethynyl]phenyl]-2-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)propanamide
PubChem CID142470889
Molecular FormulaC26H26F2N4O4
Molecular Weight496.51 g/mol
Exact Mass496.19
IUPAC NameN-(2,2-difluoroethyl)-3-[4-[2-[4-[(2-hydroxyethylamino)methyl]phenyl]ethynyl]phenyl]-2-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)propanamide
SMILESO=C(NCC(F)F)C(Cc1ccc(C#Cc2ccc(CNCCO)cc2)cc1)c1nc[nH]c(=O)c1O
InChIInChI=1S/C26H26F2N4O4/c27-22(28)15-30-25(35)21(23-24(34)26(36)32-16-31-23)13-19-7-3-17(4-8-19)1-2-18-5-9-20(10-6-18)14-29-11-12-33/h3-10,16,21-22,29,33-34H,11-15H2,(H,30,35)(H,31,32,36)
InChIKeyPCJUOXDMPUUZEC-UHFFFAOYSA-N
XLogP1.66
TPSA127.34 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.51
LogP ≤ 51.66
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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CID 142470877
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CID 142470878
CID 142470878
CID 142470879
CID 142470879
CID 142470881
CID 142470881
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CID 142470886
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CID 142470892
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CID 142470894
CID 142470894

Frequently Asked Questions

What is the IUPAC name of N-(2,2-difluoroethyl)-3-[4-[2-[4-[(2-hydroxyethylamino)methyl]phenyl]ethynyl]phenyl]-2-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)propanamide?
The IUPAC name of N-(2,2-difluoroethyl)-3-[4-[2-[4-[(2-hydroxyethylamino)methyl]phenyl]ethynyl]phenyl]-2-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)propanamide (CID 142470889) is N-(2,2-difluoroethyl)-3-[4-[2-[4-[(2-hydroxyethylamino)methyl]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-[4-[(2-hydroxyethylamino)methyl]phenyl]ethynyl]phenyl]-2-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)propanamide?
The canonical SMILES for N-(2,2-difluoroethyl)-3-[4-[2-[4-[(2-hydroxyethylamino)methyl]phenyl]ethynyl]phenyl]-2-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)propanamide is O=C(NCC(F)F)C(Cc1ccc(C#Cc2ccc(CNCCO)cc2)cc1)c1nc[nH]c(=O)c1O.
What is the InChIKey of N-(2,2-difluoroethyl)-3-[4-[2-[4-[(2-hydroxyethylamino)methyl]phenyl]ethynyl]phenyl]-2-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)propanamide?
The InChIKey is PCJUOXDMPUUZEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F2N4O4/c27-22(28)15-30-25(35)21(23-24(34)26(36)32-16-31-23)13-19-7-3-17(4-8-19)1-2-18-5-9-20(10-6-18)14-29-11-12-33/h3-10,16,21-22,29,33-34H,11-15H2,(H,30,35)(H,31,32,36).
What are the key properties of N-(2,2-difluoroethyl)-3-[4-[2-[4-[(2-hydroxyethylamino)methyl]phenyl]ethynyl]phenyl]-2-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)propanamide?
N-(2,2-difluoroethyl)-3-[4-[2-[4-[(2-hydroxyethylamino)methyl]phenyl]ethynyl]phenyl]-2-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)propanamide has a molecular weight of 496.51 g/mol, XLogP of 1.66, 10 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-difluoroethyl)-3-[4-[2-[4-[(2-hydroxyethylamino)methyl]phenyl]ethynyl]phenyl]-2-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)propanamide is sourced from PubChem (CID 142470889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).