1-[[4,5-dimethyl-6-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyridazin-3-yl]methyl]-3-[2-ethoxy-6-(trifluoromethyl)-4-pyridinyl]urea

C21H21F6N7O2 — CID 137377765

IUPAC1-[[4,5-dimethyl-6-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyridazin-3-yl]methyl]-3-[2-ethoxy-6-(trifluoromethyl)-4-pyridinyl]urea
SMILESCCOc1cc(NC(=O)NCc2nnc(-c3cn(C)nc3C(F)(F)F)c(C)c2C)cc(C(F)(F)F)n1
InChIInChI=1S/C21H21F6N7O2/c1-5-36-16-7-12(6-15(30-16)20(22,23)24)29-19(35)28-8-14-10(2)11(3)17(32-31-14)13-9-34(4)33-18(13)21(25,26)27/h6-7,9H,5,8H2,1-4H3,(H2,28,29,30,35)
InChIKeyJSBLITJFOUXCKL-UHFFFAOYSA-N
MW517.43 g/mol
LogP4.65
Rot. Bonds6

About 1-[[4,5-dimethyl-6-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyridazin-3-yl]methyl]-3-[2-ethoxy-6-(trifluoromethyl)-4-pyridinyl]urea

1-[[4,5-dimethyl-6-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyridazin-3-yl]methyl]-3-[2-ethoxy-6-(trifluoromethyl)-4-pyridinyl]urea (PubChem CID 137377765) has the molecular formula C21H21F6N7O2 and a molecular weight of 517.43 g/mol. Its IUPAC name is 1-[[4,5-dimethyl-6-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyridazin-3-yl]methyl]-3-[2-ethoxy-6-(trifluoromethyl)-4-pyridinyl]urea.

Molecular Properties

Compound Name1-[[4,5-dimethyl-6-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyridazin-3-yl]methyl]-3-[2-ethoxy-6-(trifluoromethyl)-4-pyridinyl]urea
PubChem CID137377765
Molecular FormulaC21H21F6N7O2
Molecular Weight517.43 g/mol
Exact Mass517.17
IUPAC Name1-[[4,5-dimethyl-6-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyridazin-3-yl]methyl]-3-[2-ethoxy-6-(trifluoromethyl)-4-pyridinyl]urea
SMILESCCOc1cc(NC(=O)NCc2nnc(-c3cn(C)nc3C(F)(F)F)c(C)c2C)cc(C(F)(F)F)n1
InChIInChI=1S/C21H21F6N7O2/c1-5-36-16-7-12(6-15(30-16)20(22,23)24)29-19(35)28-8-14-10(2)11(3)17(32-31-14)13-9-34(4)33-18(13)21(25,26)27/h6-7,9H,5,8H2,1-4H3,(H2,28,29,30,35)
InChIKeyJSBLITJFOUXCKL-UHFFFAOYSA-N
XLogP4.65
TPSA106.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.43
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[[4,5-dimethyl-6-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyridazin-3-yl]methyl]-3-[2-ethoxy-6-(trifluoromethyl)-4-pyridinyl]urea?
The IUPAC name of 1-[[4,5-dimethyl-6-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyridazin-3-yl]methyl]-3-[2-ethoxy-6-(trifluoromethyl)-4-pyridinyl]urea (CID 137377765) is 1-[[4,5-dimethyl-6-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyridazin-3-yl]methyl]-3-[2-ethoxy-6-(trifluoromethyl)-4-pyridinyl]urea.
What is the SMILES notation for 1-[[4,5-dimethyl-6-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyridazin-3-yl]methyl]-3-[2-ethoxy-6-(trifluoromethyl)-4-pyridinyl]urea?
The canonical SMILES for 1-[[4,5-dimethyl-6-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyridazin-3-yl]methyl]-3-[2-ethoxy-6-(trifluoromethyl)-4-pyridinyl]urea is CCOc1cc(NC(=O)NCc2nnc(-c3cn(C)nc3C(F)(F)F)c(C)c2C)cc(C(F)(F)F)n1.
What is the InChIKey of 1-[[4,5-dimethyl-6-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyridazin-3-yl]methyl]-3-[2-ethoxy-6-(trifluoromethyl)-4-pyridinyl]urea?
The InChIKey is JSBLITJFOUXCKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F6N7O2/c1-5-36-16-7-12(6-15(30-16)20(22,23)24)29-19(35)28-8-14-10(2)11(3)17(32-31-14)13-9-34(4)33-18(13)21(25,26)27/h6-7,9H,5,8H2,1-4H3,(H2,28,29,30,35).
What are the key properties of 1-[[4,5-dimethyl-6-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyridazin-3-yl]methyl]-3-[2-ethoxy-6-(trifluoromethyl)-4-pyridinyl]urea?
1-[[4,5-dimethyl-6-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyridazin-3-yl]methyl]-3-[2-ethoxy-6-(trifluoromethyl)-4-pyridinyl]urea has a molecular weight of 517.43 g/mol, XLogP of 4.65, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4,5-dimethyl-6-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyridazin-3-yl]methyl]-3-[2-ethoxy-6-(trifluoromethyl)-4-pyridinyl]urea is sourced from PubChem (CID 137377765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).