methyl 3-cyclopentyl-2-[6-oxo-4-[4-(trifluoromethyl)pyrimidin-2-yl]oxypyridazin-1-yl]propanoate

C18H19F3N4O4 — CID 66875234

IUPACmethyl 3-cyclopentyl-2-[6-oxo-4-[4-(trifluoromethyl)pyrimidin-2-yl]oxypyridazin-1-yl]propanoate
SMILESCOC(=O)C(CC1CCCC1)n1ncc(Oc2nccc(C(F)(F)F)n2)cc1=O
InChIInChI=1S/C18H19F3N4O4/c1-28-16(27)13(8-11-4-2-3-5-11)25-15(26)9-12(10-23-25)29-17-22-7-6-14(24-17)18(19,20)21/h6-7,9-11,13H,2-5,8H2,1H3
InChIKeyNKFSRZPUQSGDKX-UHFFFAOYSA-N
MW412.37 g/mol
LogP3.14
Rot. Bonds6

About methyl 3-cyclopentyl-2-[6-oxo-4-[4-(trifluoromethyl)pyrimidin-2-yl]oxypyridazin-1-yl]propanoate

methyl 3-cyclopentyl-2-[6-oxo-4-[4-(trifluoromethyl)pyrimidin-2-yl]oxypyridazin-1-yl]propanoate (PubChem CID 66875234) has the molecular formula C18H19F3N4O4 and a molecular weight of 412.37 g/mol. Its IUPAC name is methyl 3-cyclopentyl-2-[6-oxo-4-[4-(trifluoromethyl)pyrimidin-2-yl]oxypyridazin-1-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-cyclopentyl-2-[6-oxo-4-[4-(trifluoromethyl)pyrimidin-2-yl]oxypyridazin-1-yl]propanoate
PubChem CID66875234
Molecular FormulaC18H19F3N4O4
Molecular Weight412.37 g/mol
Exact Mass412.14
IUPAC Namemethyl 3-cyclopentyl-2-[6-oxo-4-[4-(trifluoromethyl)pyrimidin-2-yl]oxypyridazin-1-yl]propanoate
SMILESCOC(=O)C(CC1CCCC1)n1ncc(Oc2nccc(C(F)(F)F)n2)cc1=O
InChIInChI=1S/C18H19F3N4O4/c1-28-16(27)13(8-11-4-2-3-5-11)25-15(26)9-12(10-23-25)29-17-22-7-6-14(24-17)18(19,20)21/h6-7,9-11,13H,2-5,8H2,1H3
InChIKeyNKFSRZPUQSGDKX-UHFFFAOYSA-N
XLogP3.14
TPSA96.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.37
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 3-cyclopentyl-2-[6-oxo-4-[4-(trifluoromethyl)pyrimidin-2-yl]oxypyridazin-1-yl]propanoate?
The IUPAC name of methyl 3-cyclopentyl-2-[6-oxo-4-[4-(trifluoromethyl)pyrimidin-2-yl]oxypyridazin-1-yl]propanoate (CID 66875234) is methyl 3-cyclopentyl-2-[6-oxo-4-[4-(trifluoromethyl)pyrimidin-2-yl]oxypyridazin-1-yl]propanoate.
What is the SMILES notation for methyl 3-cyclopentyl-2-[6-oxo-4-[4-(trifluoromethyl)pyrimidin-2-yl]oxypyridazin-1-yl]propanoate?
The canonical SMILES for methyl 3-cyclopentyl-2-[6-oxo-4-[4-(trifluoromethyl)pyrimidin-2-yl]oxypyridazin-1-yl]propanoate is COC(=O)C(CC1CCCC1)n1ncc(Oc2nccc(C(F)(F)F)n2)cc1=O.
What is the InChIKey of methyl 3-cyclopentyl-2-[6-oxo-4-[4-(trifluoromethyl)pyrimidin-2-yl]oxypyridazin-1-yl]propanoate?
The InChIKey is NKFSRZPUQSGDKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F3N4O4/c1-28-16(27)13(8-11-4-2-3-5-11)25-15(26)9-12(10-23-25)29-17-22-7-6-14(24-17)18(19,20)21/h6-7,9-11,13H,2-5,8H2,1H3.
What are the key properties of methyl 3-cyclopentyl-2-[6-oxo-4-[4-(trifluoromethyl)pyrimidin-2-yl]oxypyridazin-1-yl]propanoate?
methyl 3-cyclopentyl-2-[6-oxo-4-[4-(trifluoromethyl)pyrimidin-2-yl]oxypyridazin-1-yl]propanoate has a molecular weight of 412.37 g/mol, XLogP of 3.14, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-cyclopentyl-2-[6-oxo-4-[4-(trifluoromethyl)pyrimidin-2-yl]oxypyridazin-1-yl]propanoate is sourced from PubChem (CID 66875234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).