3-[4-(1,1-difluoroethyl)-1-[[5-(4-fluorophenyl)-6-hydroxy-1,6-dihydropyridazin-3-yl]methyl]-6-oxopyrimidin-5-yl]oxy-2-fluorobenzonitrile

C24H17F4N5O3 — CID 166980009

IUPAC3-[4-(1,1-difluoroethyl)-1-[[5-(4-fluorophenyl)-6-hydroxy-1,6-dihydropyridazin-3-yl]methyl]-6-oxopyrimidin-5-yl]oxy-2-fluorobenzonitrile
SMILESCC(F)(F)c1ncn(CC2=NNC(O)C(c3ccc(F)cc3)=C2)c(=O)c1Oc1cccc(C#N)c1F
InChIInChI=1S/C24H17F4N5O3/c1-24(27,28)21-20(36-18-4-2-3-14(10-29)19(18)26)23(35)33(12-30-21)11-16-9-17(22(34)32-31-16)13-5-7-15(25)8-6-13/h2-9,12,22,32,34H,11H2,1H3
InChIKeyUVYXFVLSWZBESQ-UHFFFAOYSA-N
MW499.42 g/mol
LogP3.66
Rot. Bonds6

About 3-[4-(1,1-difluoroethyl)-1-[[5-(4-fluorophenyl)-6-hydroxy-1,6-dihydropyridazin-3-yl]methyl]-6-oxopyrimidin-5-yl]oxy-2-fluorobenzonitrile

3-[4-(1,1-difluoroethyl)-1-[[5-(4-fluorophenyl)-6-hydroxy-1,6-dihydropyridazin-3-yl]methyl]-6-oxopyrimidin-5-yl]oxy-2-fluorobenzonitrile (PubChem CID 166980009) has the molecular formula C24H17F4N5O3 and a molecular weight of 499.42 g/mol. Its IUPAC name is 3-[4-(1,1-difluoroethyl)-1-[[5-(4-fluorophenyl)-6-hydroxy-1,6-dihydropyridazin-3-yl]methyl]-6-oxopyrimidin-5-yl]oxy-2-fluorobenzonitrile.

Molecular Properties

Compound Name3-[4-(1,1-difluoroethyl)-1-[[5-(4-fluorophenyl)-6-hydroxy-1,6-dihydropyridazin-3-yl]methyl]-6-oxopyrimidin-5-yl]oxy-2-fluorobenzonitrile
PubChem CID166980009
Molecular FormulaC24H17F4N5O3
Molecular Weight499.42 g/mol
Exact Mass499.13
IUPAC Name3-[4-(1,1-difluoroethyl)-1-[[5-(4-fluorophenyl)-6-hydroxy-1,6-dihydropyridazin-3-yl]methyl]-6-oxopyrimidin-5-yl]oxy-2-fluorobenzonitrile
SMILESCC(F)(F)c1ncn(CC2=NNC(O)C(c3ccc(F)cc3)=C2)c(=O)c1Oc1cccc(C#N)c1F
InChIInChI=1S/C24H17F4N5O3/c1-24(27,28)21-20(36-18-4-2-3-14(10-29)19(18)26)23(35)33(12-30-21)11-16-9-17(22(34)32-31-16)13-5-7-15(25)8-6-13/h2-9,12,22,32,34H,11H2,1H3
InChIKeyUVYXFVLSWZBESQ-UHFFFAOYSA-N
XLogP3.66
TPSA112.53 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.42
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 3-[4-(1,1-difluoroethyl)-1-[[5-(4-fluorophenyl)-6-hydroxy-1,6-dihydropyridazin-3-yl]methyl]-6-oxopyrimidin-5-yl]oxy-2-fluorobenzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[1-[[3-(1,1-difluoroethyl)-6-oxo-1H-pyridazin-5-yl]methyl]-6-oxo-4-(trifluoromethyl)pyrimidin-5-yl]oxy-2-fluorobenzonitrile
CID 86578636
2-fluoro-3-[1-[[5-(4-fluorophenyl)-6-oxodiazinan-3-yl]methyl]-6-oxo-4-(trifluoromethyl)pyrimidin-5-yl]oxybenzonitrile
CID 135121182
3-chloro-5-[4-(1,1-difluoroethyl)-1-[[3-(1,1-difluoroethyl)-6-hydroxy-1,6-dihydropyridazin-5-yl]methyl]-6-oxopyrimidin-5-yl]oxybenzonitrile
CID 146260494
2,5-dichloro-3-[4-(1,1-difluoroethyl)-1-[(4-methoxyphenyl)methyl]-6-oxopyrimidin-5-yl]oxybenzonitrile
CID 156903786
2-[1-[[2-(difluoromethyl)-6-oxo-1H-pyrimidin-5-yl]methyl]-6-oxo-4-(trifluoromethyl)pyrimidin-5-yl]oxybenzonitrile
CID 142795270
3-chloro-5-[1-[(2-cyclopropyl-1H-imidazol-5-yl)methyl]-4-(1,1-difluoroethyl)-6-oxopyrimidin-5-yl]oxybenzonitrile
CID 166979887
3-[4-(1,1-difluoroethyl)-1-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-oxopyrimidin-5-yl]oxy-5-methylbenzonitrile
CID 155328249
3-[4-(1,1-difluoroethyl)-1-[[6-(1,1-difluoroethyl)-3-methoxypyridazin-4-yl]methyl]-6-oxopyrimidin-5-yl]oxy-5-methylbenzonitrile
CID 162618164
3-chloro-5-[4-(1,1-difluoroethyl)-1-[[6-(difluoromethylidene)-3-oxopyridazin-4-yl]methyl]-6-oxopyrimidin-5-yl]oxybenzonitrile
CID 135121192
5-chloro-2-fluoro-3-[1-[(2-methoxy-6-methyl-3-pyridinyl)methyl]-6-oxo-4-(1,1,2,2-tetrafluoroethyl)pyrimidin-5-yl]oxybenzonitrile
CID 155319866
3-[1-[(6-acetyl-2-methoxy-3-pyridinyl)methyl]-6-oxo-4-(1,1,2,2-tetrafluoroethyl)pyrimidin-5-yl]oxy-5-chloro-2-fluorobenzonitrile
CID 155320105
5-chloro-3-[1-[(2-chloro-4-methoxy-6-methylpyrimidin-5-yl)methyl]-6-oxo-4-(1,1,2,2,2-pentafluoroethyl)pyrimidin-5-yl]oxy-2-fluorobenzonitrile
CID 154942160

Frequently Asked Questions

What is the IUPAC name of 3-[4-(1,1-difluoroethyl)-1-[[5-(4-fluorophenyl)-6-hydroxy-1,6-dihydropyridazin-3-yl]methyl]-6-oxopyrimidin-5-yl]oxy-2-fluorobenzonitrile?
The IUPAC name of 3-[4-(1,1-difluoroethyl)-1-[[5-(4-fluorophenyl)-6-hydroxy-1,6-dihydropyridazin-3-yl]methyl]-6-oxopyrimidin-5-yl]oxy-2-fluorobenzonitrile (CID 166980009) is 3-[4-(1,1-difluoroethyl)-1-[[5-(4-fluorophenyl)-6-hydroxy-1,6-dihydropyridazin-3-yl]methyl]-6-oxopyrimidin-5-yl]oxy-2-fluorobenzonitrile.
What is the SMILES notation for 3-[4-(1,1-difluoroethyl)-1-[[5-(4-fluorophenyl)-6-hydroxy-1,6-dihydropyridazin-3-yl]methyl]-6-oxopyrimidin-5-yl]oxy-2-fluorobenzonitrile?
The canonical SMILES for 3-[4-(1,1-difluoroethyl)-1-[[5-(4-fluorophenyl)-6-hydroxy-1,6-dihydropyridazin-3-yl]methyl]-6-oxopyrimidin-5-yl]oxy-2-fluorobenzonitrile is CC(F)(F)c1ncn(CC2=NNC(O)C(c3ccc(F)cc3)=C2)c(=O)c1Oc1cccc(C#N)c1F.
What is the InChIKey of 3-[4-(1,1-difluoroethyl)-1-[[5-(4-fluorophenyl)-6-hydroxy-1,6-dihydropyridazin-3-yl]methyl]-6-oxopyrimidin-5-yl]oxy-2-fluorobenzonitrile?
The InChIKey is UVYXFVLSWZBESQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17F4N5O3/c1-24(27,28)21-20(36-18-4-2-3-14(10-29)19(18)26)23(35)33(12-30-21)11-16-9-17(22(34)32-31-16)13-5-7-15(25)8-6-13/h2-9,12,22,32,34H,11H2,1H3.
What are the key properties of 3-[4-(1,1-difluoroethyl)-1-[[5-(4-fluorophenyl)-6-hydroxy-1,6-dihydropyridazin-3-yl]methyl]-6-oxopyrimidin-5-yl]oxy-2-fluorobenzonitrile?
3-[4-(1,1-difluoroethyl)-1-[[5-(4-fluorophenyl)-6-hydroxy-1,6-dihydropyridazin-3-yl]methyl]-6-oxopyrimidin-5-yl]oxy-2-fluorobenzonitrile has a molecular weight of 499.42 g/mol, XLogP of 3.66, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(1,1-difluoroethyl)-1-[[5-(4-fluorophenyl)-6-hydroxy-1,6-dihydropyridazin-3-yl]methyl]-6-oxopyrimidin-5-yl]oxy-2-fluorobenzonitrile is sourced from PubChem (CID 166980009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).