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

C20H16ClF4N5O3 — CID 146260494

IUPAC3-chloro-5-[4-(1,1-difluoroethyl)-1-[[3-(1,1-difluoroethyl)-6-hydroxy-1,6-dihydropyridazin-5-yl]methyl]-6-oxopyrimidin-5-yl]oxybenzonitrile
SMILESCC(F)(F)C1=NNC(O)C(Cn2cnc(C(C)(F)F)c(Oc3cc(Cl)cc(C#N)c3)c2=O)=C1
InChIInChI=1S/C20H16ClF4N5O3/c1-19(22,23)14-5-11(17(31)29-28-14)8-30-9-27-16(20(2,24)25)15(18(30)32)33-13-4-10(7-26)3-12(21)6-13/h3-6,9,17,29,31H,8H2,1-2H3
InChIKeyDTCDCCUWHPLDCK-UHFFFAOYSA-N
MW485.83 g/mol
LogP3.53
Rot. Bonds6

About 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

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 (PubChem CID 146260494) has the molecular formula C20H16ClF4N5O3 and a molecular weight of 485.83 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-chloro-5-[4-(1,1-difluoroethyl)-1-[[3-(1,1-difluoroethyl)-6-hydroxy-1,6-dihydropyridazin-5-yl]methyl]-6-oxopyrimidin-5-yl]oxybenzonitrile
PubChem CID146260494
Molecular FormulaC20H16ClF4N5O3
Molecular Weight485.83 g/mol
Exact Mass485.09
IUPAC Name3-chloro-5-[4-(1,1-difluoroethyl)-1-[[3-(1,1-difluoroethyl)-6-hydroxy-1,6-dihydropyridazin-5-yl]methyl]-6-oxopyrimidin-5-yl]oxybenzonitrile
SMILESCC(F)(F)C1=NNC(O)C(Cn2cnc(C(C)(F)F)c(Oc3cc(Cl)cc(C#N)c3)c2=O)=C1
InChIInChI=1S/C20H16ClF4N5O3/c1-19(22,23)14-5-11(17(31)29-28-14)8-30-9-27-16(20(2,24)25)15(18(30)32)33-13-4-10(7-26)3-12(21)6-13/h3-6,9,17,29,31H,8H2,1-2H3
InChIKeyDTCDCCUWHPLDCK-UHFFFAOYSA-N
XLogP3.53
TPSA112.53 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.83
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

3-chloro-5-[4-(1,1-difluoroethyl)-1-[[6-(difluoromethylidene)-3-oxopyridazin-4-yl]methyl]-6-oxopyrimidin-5-yl]oxybenzonitrile
CID 135121192
3-chloro-5-[1-[(2-cyclopropyl-1H-imidazol-5-yl)methyl]-4-(1,1-difluoroethyl)-6-oxopyrimidin-5-yl]oxybenzonitrile
CID 166979887
3-chloro-5-[1-[(5-methyl-6-oxo-2,5-dihydro-1H-1,2,4-triazin-3-yl)methyl]-6-oxo-4-(trifluoromethyl)pyrimidin-5-yl]oxybenzonitrile
CID 90091953
3-chloro-5-[1-[(5,6-dioxopyridazin-3-yl)methyl]-6-oxo-4-(trifluoromethyl)pyrimidin-5-yl]oxybenzonitrile
CID 135121125
3-chloro-5-[4-(1,1-difluoroethyl)-1-[[6-(3-iminoprop-1-en-2-yl)-2-oxo-1H-pyridin-3-yl]methyl]-6-oxopyrimidin-5-yl]oxybenzonitrile
CID 162619846
3-chloro-5-[1-[[6-(difluoromethyl)-3-methoxy-1,2-dihydropyridazin-4-yl]methyl]-6-oxo-4-(trifluoromethyl)pyrimidin-5-yl]oxybenzonitrile
CID 144606174
3-chloro-5-[1-[(3-methoxypyrazin-2-yl)methyl]-6-oxo-4-(trifluoromethyl)pyrimidin-5-yl]oxybenzonitrile
CID 86715187
3-chloro-5-[4-(1,1-difluoroethyl)-1-[(Z)-5,5-difluoro-2-formyl-4-(methylhydrazinylidene)hex-2-enyl]-6-oxopyrimidin-5-yl]oxybenzonitrile
CID 166980060
3-chloro-5-[1-[(2,4-dimethoxypyrimidin-5-yl)methyl]-6-oxo-4-(trifluoromethyl)pyrimidin-5-yl]oxybenzonitrile
CID 86715278
3-chloro-5-[1-[[5-(hydroxymethyl)-6-methoxypyridazin-3-yl]methyl]-6-oxo-4-(trifluoromethyl)pyrimidin-5-yl]oxybenzonitrile
CID 86715200
3-[1-[(2-tert-butyl-4-methoxypyrimidin-5-yl)methyl]-6-oxo-4-(trifluoromethyl)pyrimidin-5-yl]oxy-5-chlorobenzonitrile
CID 86715275
3-chloro-5-[1-[(3-methoxy-6-oxo-1H-pyridazin-4-yl)methyl]-6-oxo-4-(trifluoromethyl)pyrimidin-5-yl]oxybenzonitrile
CID 86715255

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(F)(F)C1=NNC(O)C(Cn2cnc(C(C)(F)F)c(Oc3cc(Cl)cc(C#N)c3)c2=O)=C1.
What is the InChIKey of 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?
The InChIKey is DTCDCCUWHPLDCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClF4N5O3/c1-19(22,23)14-5-11(17(31)29-28-14)8-30-9-27-16(20(2,24)25)15(18(30)32)33-13-4-10(7-26)3-12(21)6-13/h3-6,9,17,29,31H,8H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 485.83 g/mol, XLogP of 3.53, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 146260494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).