3-chloro-5-[4-(1,1-difluoroethyl)-1-[[6-(difluoromethylidene)-3-oxopyridazin-4-yl]methyl]-6-oxopyrimidin-5-yl]oxybenzonitrile

C19H10ClF4N5O3 — CID 135121192

IUPAC3-chloro-5-[4-(1,1-difluoroethyl)-1-[[6-(difluoromethylidene)-3-oxopyridazin-4-yl]methyl]-6-oxopyrimidin-5-yl]oxybenzonitrile
SMILESCC(F)(F)c1ncn(CC2=CC(=C(F)F)N=NC2=O)c(=O)c1Oc1cc(Cl)cc(C#N)c1
InChIInChI=1S/C19H10ClF4N5O3/c1-19(23,24)15-14(32-12-3-9(6-25)2-11(20)5-12)18(31)29(8-26-15)7-10-4-13(16(21)22)27-28-17(10)30/h2-5,8H,7H2,1H3
InChIKeyHNPBVIGBUSEKCA-UHFFFAOYSA-N
MW467.77 g/mol
LogP4.70
Rot. Bonds5

About 3-chloro-5-[4-(1,1-difluoroethyl)-1-[[6-(difluoromethylidene)-3-oxopyridazin-4-yl]methyl]-6-oxopyrimidin-5-yl]oxybenzonitrile

3-chloro-5-[4-(1,1-difluoroethyl)-1-[[6-(difluoromethylidene)-3-oxopyridazin-4-yl]methyl]-6-oxopyrimidin-5-yl]oxybenzonitrile (PubChem CID 135121192) has the molecular formula C19H10ClF4N5O3 and a molecular weight of 467.77 g/mol. Its IUPAC name is 3-chloro-5-[4-(1,1-difluoroethyl)-1-[[6-(difluoromethylidene)-3-oxopyridazin-4-yl]methyl]-6-oxopyrimidin-5-yl]oxybenzonitrile.

Molecular Properties

Compound Name3-chloro-5-[4-(1,1-difluoroethyl)-1-[[6-(difluoromethylidene)-3-oxopyridazin-4-yl]methyl]-6-oxopyrimidin-5-yl]oxybenzonitrile
PubChem CID135121192
Molecular FormulaC19H10ClF4N5O3
Molecular Weight467.77 g/mol
Exact Mass467.04
IUPAC Name3-chloro-5-[4-(1,1-difluoroethyl)-1-[[6-(difluoromethylidene)-3-oxopyridazin-4-yl]methyl]-6-oxopyrimidin-5-yl]oxybenzonitrile
SMILESCC(F)(F)c1ncn(CC2=CC(=C(F)F)N=NC2=O)c(=O)c1Oc1cc(Cl)cc(C#N)c1
InChIInChI=1S/C19H10ClF4N5O3/c1-19(23,24)15-14(32-12-3-9(6-25)2-11(20)5-12)18(31)29(8-26-15)7-10-4-13(16(21)22)27-28-17(10)30/h2-5,8H,7H2,1H3
InChIKeyHNPBVIGBUSEKCA-UHFFFAOYSA-N
XLogP4.70
TPSA109.70 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.77
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

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-[[3-(1,1-difluoroethyl)-6-hydroxy-1,6-dihydropyridazin-5-yl]methyl]-6-oxopyrimidin-5-yl]oxybenzonitrile
CID 146260494
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-[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-[(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-[(3-methoxypyrazin-2-yl)methyl]-6-oxo-4-(trifluoromethyl)pyrimidin-5-yl]oxybenzonitrile
CID 86715187
3-chloro-5-[1-[[5-(hydroxymethyl)-6-methoxypyridazin-3-yl]methyl]-6-oxo-4-(trifluoromethyl)pyrimidin-5-yl]oxybenzonitrile
CID 86715200
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-[(2,4-dimethoxypyrimidin-5-yl)methyl]-6-oxo-4-(trifluoromethyl)pyrimidin-5-yl]oxybenzonitrile
CID 86715278
3-[1-[(2-tert-butyl-4-methoxypyrimidin-5-yl)methyl]-6-oxo-4-(trifluoromethyl)pyrimidin-5-yl]oxy-5-chlorobenzonitrile
CID 86715275
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

Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-[4-(1,1-difluoroethyl)-1-[[6-(difluoromethylidene)-3-oxopyridazin-4-yl]methyl]-6-oxopyrimidin-5-yl]oxybenzonitrile?
The IUPAC name of 3-chloro-5-[4-(1,1-difluoroethyl)-1-[[6-(difluoromethylidene)-3-oxopyridazin-4-yl]methyl]-6-oxopyrimidin-5-yl]oxybenzonitrile (CID 135121192) is 3-chloro-5-[4-(1,1-difluoroethyl)-1-[[6-(difluoromethylidene)-3-oxopyridazin-4-yl]methyl]-6-oxopyrimidin-5-yl]oxybenzonitrile.
What is the SMILES notation for 3-chloro-5-[4-(1,1-difluoroethyl)-1-[[6-(difluoromethylidene)-3-oxopyridazin-4-yl]methyl]-6-oxopyrimidin-5-yl]oxybenzonitrile?
The canonical SMILES for 3-chloro-5-[4-(1,1-difluoroethyl)-1-[[6-(difluoromethylidene)-3-oxopyridazin-4-yl]methyl]-6-oxopyrimidin-5-yl]oxybenzonitrile is CC(F)(F)c1ncn(CC2=CC(=C(F)F)N=NC2=O)c(=O)c1Oc1cc(Cl)cc(C#N)c1.
What is the InChIKey of 3-chloro-5-[4-(1,1-difluoroethyl)-1-[[6-(difluoromethylidene)-3-oxopyridazin-4-yl]methyl]-6-oxopyrimidin-5-yl]oxybenzonitrile?
The InChIKey is HNPBVIGBUSEKCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H10ClF4N5O3/c1-19(23,24)15-14(32-12-3-9(6-25)2-11(20)5-12)18(31)29(8-26-15)7-10-4-13(16(21)22)27-28-17(10)30/h2-5,8H,7H2,1H3.
What are the key properties of 3-chloro-5-[4-(1,1-difluoroethyl)-1-[[6-(difluoromethylidene)-3-oxopyridazin-4-yl]methyl]-6-oxopyrimidin-5-yl]oxybenzonitrile?
3-chloro-5-[4-(1,1-difluoroethyl)-1-[[6-(difluoromethylidene)-3-oxopyridazin-4-yl]methyl]-6-oxopyrimidin-5-yl]oxybenzonitrile has a molecular weight of 467.77 g/mol, XLogP of 4.70, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-[4-(1,1-difluoroethyl)-1-[[6-(difluoromethylidene)-3-oxopyridazin-4-yl]methyl]-6-oxopyrimidin-5-yl]oxybenzonitrile is sourced from PubChem (CID 135121192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).