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

C30H31F2N5O4 — CID 142470881

IUPAC3-[4-[2-[4-[(4-acetylpiperazin-1-yl)methyl]phenyl]ethynyl]phenyl]-N-(2,2-difluoroethyl)-2-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)propanamide
SMILESCC(=O)N1CCN(Cc2ccc(C#Cc3ccc(CC(C(=O)NCC(F)F)c4nc[nH]c(=O)c4O)cc3)cc2)CC1
InChIInChI=1S/C30H31F2N5O4/c1-20(38)37-14-12-36(13-15-37)18-24-10-6-22(7-11-24)3-2-21-4-8-23(9-5-21)16-25(29(40)33-17-26(31)32)27-28(39)30(41)35-19-34-27/h4-11,19,25-26,39H,12-18H2,1H3,(H,33,40)(H,34,35,41)
InChIKeyLQYQZBZYIWQOMT-UHFFFAOYSA-N
MW563.61 g/mol
LogP2.25
Rot. Bonds8

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

3-[4-[2-[4-[(4-acetylpiperazin-1-yl)methyl]phenyl]ethynyl]phenyl]-N-(2,2-difluoroethyl)-2-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)propanamide (PubChem CID 142470881) has the molecular formula C30H31F2N5O4 and a molecular weight of 563.61 g/mol. Its IUPAC name is 3-[4-[2-[4-[(4-acetylpiperazin-1-yl)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-[(4-acetylpiperazin-1-yl)methyl]phenyl]ethynyl]phenyl]-N-(2,2-difluoroethyl)-2-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)propanamide
PubChem CID142470881
Molecular FormulaC30H31F2N5O4
Molecular Weight563.61 g/mol
Exact Mass563.23
IUPAC Name3-[4-[2-[4-[(4-acetylpiperazin-1-yl)methyl]phenyl]ethynyl]phenyl]-N-(2,2-difluoroethyl)-2-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)propanamide
SMILESCC(=O)N1CCN(Cc2ccc(C#Cc3ccc(CC(C(=O)NCC(F)F)c4nc[nH]c(=O)c4O)cc3)cc2)CC1
InChIInChI=1S/C30H31F2N5O4/c1-20(38)37-14-12-36(13-15-37)18-24-10-6-22(7-11-24)3-2-21-4-8-23(9-5-21)16-25(29(40)33-17-26(31)32)27-28(39)30(41)35-19-34-27/h4-11,19,25-26,39H,12-18H2,1H3,(H,33,40)(H,34,35,41)
InChIKeyLQYQZBZYIWQOMT-UHFFFAOYSA-N
XLogP2.25
TPSA118.63 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.61
LogP ≤ 52.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[4-[2-[4-[(4-acetylpiperazin-1-yl)methyl]phenyl]ethynyl]phenyl]-N-(2,2-difluoroethyl)-2-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)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 3-[4-[2-[4-[(4-acetylpiperazin-1-yl)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-[(4-acetylpiperazin-1-yl)methyl]phenyl]ethynyl]phenyl]-N-(2,2-difluoroethyl)-2-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)propanamide (CID 142470881) is 3-[4-[2-[4-[(4-acetylpiperazin-1-yl)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-[(4-acetylpiperazin-1-yl)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-[(4-acetylpiperazin-1-yl)methyl]phenyl]ethynyl]phenyl]-N-(2,2-difluoroethyl)-2-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)propanamide is CC(=O)N1CCN(Cc2ccc(C#Cc3ccc(CC(C(=O)NCC(F)F)c4nc[nH]c(=O)c4O)cc3)cc2)CC1.
What is the InChIKey of 3-[4-[2-[4-[(4-acetylpiperazin-1-yl)methyl]phenyl]ethynyl]phenyl]-N-(2,2-difluoroethyl)-2-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)propanamide?
The InChIKey is LQYQZBZYIWQOMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31F2N5O4/c1-20(38)37-14-12-36(13-15-37)18-24-10-6-22(7-11-24)3-2-21-4-8-23(9-5-21)16-25(29(40)33-17-26(31)32)27-28(39)30(41)35-19-34-27/h4-11,19,25-26,39H,12-18H2,1H3,(H,33,40)(H,34,35,41).
What are the key properties of 3-[4-[2-[4-[(4-acetylpiperazin-1-yl)methyl]phenyl]ethynyl]phenyl]-N-(2,2-difluoroethyl)-2-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)propanamide?
3-[4-[2-[4-[(4-acetylpiperazin-1-yl)methyl]phenyl]ethynyl]phenyl]-N-(2,2-difluoroethyl)-2-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)propanamide has a molecular weight of 563.61 g/mol, XLogP of 2.25, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-[4-[(4-acetylpiperazin-1-yl)methyl]phenyl]ethynyl]phenyl]-N-(2,2-difluoroethyl)-2-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)propanamide is sourced from PubChem (CID 142470881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).