methyl (2R)-2-[[4-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]-5-methyl-1H-pyrazol-3-yl]oxy]propanoate

C20H17ClF4N4O6 — CID 22982526

IUPACmethyl (2R)-2-[[4-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]-5-methyl-1H-pyrazol-3-yl]oxy]propanoate
SMILESCOC(=O)[C@@H](C)Oc1n[nH]c(C)c1Oc1cc(-n2c(=O)cc(C(F)(F)F)n(C)c2=O)c(F)cc1Cl
InChIInChI=1S/C20H17ClF4N4O6/c1-8-16(17(27-26-8)34-9(2)18(31)33-4)35-13-6-12(11(22)5-10(13)21)29-15(30)7-14(20(23,24)25)28(3)19(29)32/h5-7,9H,1-4H3,(H,26,27)/t9-/m1/s1
InChIKeyYPFLKTGTFAPPNI-SECBINFHSA-N
MW520.82 g/mol
LogP3.11
Rot. Bonds6

About methyl (2R)-2-[[4-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]-5-methyl-1H-pyrazol-3-yl]oxy]propanoate

methyl (2R)-2-[[4-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]-5-methyl-1H-pyrazol-3-yl]oxy]propanoate (PubChem CID 22982526) has the molecular formula C20H17ClF4N4O6 and a molecular weight of 520.82 g/mol. Its IUPAC name is methyl (2R)-2-[[4-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]-5-methyl-1H-pyrazol-3-yl]oxy]propanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[[4-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]-5-methyl-1H-pyrazol-3-yl]oxy]propanoate
PubChem CID22982526
Molecular FormulaC20H17ClF4N4O6
Molecular Weight520.82 g/mol
Exact Mass520.08
IUPAC Namemethyl (2R)-2-[[4-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]-5-methyl-1H-pyrazol-3-yl]oxy]propanoate
SMILESCOC(=O)[C@@H](C)Oc1n[nH]c(C)c1Oc1cc(-n2c(=O)cc(C(F)(F)F)n(C)c2=O)c(F)cc1Cl
InChIInChI=1S/C20H17ClF4N4O6/c1-8-16(17(27-26-8)34-9(2)18(31)33-4)35-13-6-12(11(22)5-10(13)21)29-15(30)7-14(20(23,24)25)28(3)19(29)32/h5-7,9H,1-4H3,(H,26,27)/t9-/m1/s1
InChIKeyYPFLKTGTFAPPNI-SECBINFHSA-N
XLogP3.11
TPSA117.44 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.82
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze methyl (2R)-2-[[4-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]-5-methyl-1H-pyrazol-3-yl]oxy]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[[4-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]-5-methyl-1H-pyrazol-3-yl]oxy]propanoate?
The IUPAC name of methyl (2R)-2-[[4-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]-5-methyl-1H-pyrazol-3-yl]oxy]propanoate (CID 22982526) is methyl (2R)-2-[[4-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]-5-methyl-1H-pyrazol-3-yl]oxy]propanoate.
What is the SMILES notation for methyl (2R)-2-[[4-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]-5-methyl-1H-pyrazol-3-yl]oxy]propanoate?
The canonical SMILES for methyl (2R)-2-[[4-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]-5-methyl-1H-pyrazol-3-yl]oxy]propanoate is COC(=O)[C@@H](C)Oc1n[nH]c(C)c1Oc1cc(-n2c(=O)cc(C(F)(F)F)n(C)c2=O)c(F)cc1Cl.
What is the InChIKey of methyl (2R)-2-[[4-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]-5-methyl-1H-pyrazol-3-yl]oxy]propanoate?
The InChIKey is YPFLKTGTFAPPNI-SECBINFHSA-N. The full InChI is InChI=1S/C20H17ClF4N4O6/c1-8-16(17(27-26-8)34-9(2)18(31)33-4)35-13-6-12(11(22)5-10(13)21)29-15(30)7-14(20(23,24)25)28(3)19(29)32/h5-7,9H,1-4H3,(H,26,27)/t9-/m1/s1.
What are the key properties of methyl (2R)-2-[[4-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]-5-methyl-1H-pyrazol-3-yl]oxy]propanoate?
methyl (2R)-2-[[4-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]-5-methyl-1H-pyrazol-3-yl]oxy]propanoate has a molecular weight of 520.82 g/mol, XLogP of 3.11, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[[4-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]-5-methyl-1H-pyrazol-3-yl]oxy]propanoate is sourced from PubChem (CID 22982526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).