4-[[2-[4-(2-ethynyl-1,3-thiazole-4-carbonyl)piperazine-1-carbonyl]-4-pyridinyl]methyl]-7-fluoro-2H-phthalazin-1-one

C25H19FN6O3S — CID 178065175

IUPAC4-[[2-[4-(2-ethynyl-1,3-thiazole-4-carbonyl)piperazine-1-carbonyl]-4-pyridinyl]methyl]-7-fluoro-2H-phthalazin-1-one
SMILESC#Cc1nc(C(=O)N2CCN(C(=O)c3cc(Cc4n[nH]c(=O)c5cc(F)ccc45)ccn3)CC2)cs1
InChIInChI=1S/C25H19FN6O3S/c1-2-22-28-21(14-36-22)25(35)32-9-7-31(8-10-32)24(34)20-12-15(5-6-27-20)11-19-17-4-3-16(26)13-18(17)23(33)30-29-19/h1,3-6,12-14H,7-11H2,(H,30,33)
InChIKeyXZRDSUNXELLIMI-UHFFFAOYSA-N
MW502.53 g/mol
LogP2.08
Rot. Bonds4

About 4-[[2-[4-(2-ethynyl-1,3-thiazole-4-carbonyl)piperazine-1-carbonyl]-4-pyridinyl]methyl]-7-fluoro-2H-phthalazin-1-one

4-[[2-[4-(2-ethynyl-1,3-thiazole-4-carbonyl)piperazine-1-carbonyl]-4-pyridinyl]methyl]-7-fluoro-2H-phthalazin-1-one (PubChem CID 178065175) has the molecular formula C25H19FN6O3S and a molecular weight of 502.53 g/mol. Its IUPAC name is 4-[[2-[4-(2-ethynyl-1,3-thiazole-4-carbonyl)piperazine-1-carbonyl]-4-pyridinyl]methyl]-7-fluoro-2H-phthalazin-1-one.

Molecular Properties

Compound Name4-[[2-[4-(2-ethynyl-1,3-thiazole-4-carbonyl)piperazine-1-carbonyl]-4-pyridinyl]methyl]-7-fluoro-2H-phthalazin-1-one
PubChem CID178065175
Molecular FormulaC25H19FN6O3S
Molecular Weight502.53 g/mol
Exact Mass502.12
IUPAC Name4-[[2-[4-(2-ethynyl-1,3-thiazole-4-carbonyl)piperazine-1-carbonyl]-4-pyridinyl]methyl]-7-fluoro-2H-phthalazin-1-one
SMILESC#Cc1nc(C(=O)N2CCN(C(=O)c3cc(Cc4n[nH]c(=O)c5cc(F)ccc45)ccn3)CC2)cs1
InChIInChI=1S/C25H19FN6O3S/c1-2-22-28-21(14-36-22)25(35)32-9-7-31(8-10-32)24(34)20-12-15(5-6-27-20)11-19-17-4-3-16(26)13-18(17)23(33)30-29-19/h1,3-6,12-14H,7-11H2,(H,30,33)
InChIKeyXZRDSUNXELLIMI-UHFFFAOYSA-N
XLogP2.08
TPSA112.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.53
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

8-[[3-[4-(2-ethynyl-1,3-thiazole-4-carbonyl)piperazine-1-carbonyl]-4-fluorophenyl]methyl]-6H-pyrido[2,3-d]pyridazin-5-one
CID 178065190
6-[4-[3-[(7-fluoro-4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 169220103
6-[4-[4-[(7-cyclobutyloxy-4-oxo-3H-phthalazin-1-yl)methyl]pyridine-2-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 169220378
4-[[3-[3-(difluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]-4-fluorophenyl]methyl]-7-fluoro-2H-phthalazin-1-one
CID 129262011
7-fluoro-4-[[4-fluoro-3-(4-hydroxy-1-pyrimidin-2-yl-1,4-azaphosphinan-4-ium-4-yl)phenyl]methyl]-2H-phthalazin-1-one
CID 90314853
7-fluoro-4-[[4-fluoro-3-[3-[(propan-2-ylamino)methyl]azetidine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one;hydrochloride
CID 142736924
4-[[3-[4-(cyclopropanecarbonyl)piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one
CID 23725625
4-[[4-[4-(pyridine-4-carbonyl)piperazine-1-carbonyl]thiophen-2-yl]methyl]-2H-phthalazin-1-one
CID 118708509
2-(1-benzothiophen-3-yl)-2-[4-(2-ethynyl-1,3-thiazole-4-carbonyl)-2-oxopiperazin-1-yl]-N-[2-(4-fluorophenyl)ethyl]acetamide
CID 178078465
2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoacetamide
CID 167751548
4-[[4-(4-benzoylpiperazine-1-carbonyl)thiophen-2-yl]methyl]-2H-phthalazin-1-one
CID 118708496
1-cyclopropyl-2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]-1,4-diazepan-1-yl]ethane-1,2-dione
CID 57344118

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[4-(2-ethynyl-1,3-thiazole-4-carbonyl)piperazine-1-carbonyl]-4-pyridinyl]methyl]-7-fluoro-2H-phthalazin-1-one?
The IUPAC name of 4-[[2-[4-(2-ethynyl-1,3-thiazole-4-carbonyl)piperazine-1-carbonyl]-4-pyridinyl]methyl]-7-fluoro-2H-phthalazin-1-one (CID 178065175) is 4-[[2-[4-(2-ethynyl-1,3-thiazole-4-carbonyl)piperazine-1-carbonyl]-4-pyridinyl]methyl]-7-fluoro-2H-phthalazin-1-one.
What is the SMILES notation for 4-[[2-[4-(2-ethynyl-1,3-thiazole-4-carbonyl)piperazine-1-carbonyl]-4-pyridinyl]methyl]-7-fluoro-2H-phthalazin-1-one?
The canonical SMILES for 4-[[2-[4-(2-ethynyl-1,3-thiazole-4-carbonyl)piperazine-1-carbonyl]-4-pyridinyl]methyl]-7-fluoro-2H-phthalazin-1-one is C#Cc1nc(C(=O)N2CCN(C(=O)c3cc(Cc4n[nH]c(=O)c5cc(F)ccc45)ccn3)CC2)cs1.
What is the InChIKey of 4-[[2-[4-(2-ethynyl-1,3-thiazole-4-carbonyl)piperazine-1-carbonyl]-4-pyridinyl]methyl]-7-fluoro-2H-phthalazin-1-one?
The InChIKey is XZRDSUNXELLIMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19FN6O3S/c1-2-22-28-21(14-36-22)25(35)32-9-7-31(8-10-32)24(34)20-12-15(5-6-27-20)11-19-17-4-3-16(26)13-18(17)23(33)30-29-19/h1,3-6,12-14H,7-11H2,(H,30,33).
What are the key properties of 4-[[2-[4-(2-ethynyl-1,3-thiazole-4-carbonyl)piperazine-1-carbonyl]-4-pyridinyl]methyl]-7-fluoro-2H-phthalazin-1-one?
4-[[2-[4-(2-ethynyl-1,3-thiazole-4-carbonyl)piperazine-1-carbonyl]-4-pyridinyl]methyl]-7-fluoro-2H-phthalazin-1-one has a molecular weight of 502.53 g/mol, XLogP of 2.08, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[4-(2-ethynyl-1,3-thiazole-4-carbonyl)piperazine-1-carbonyl]-4-pyridinyl]methyl]-7-fluoro-2H-phthalazin-1-one is sourced from PubChem (CID 178065175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).