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

C21H24F3N7O2 — CID 137377763

IUPAC1-(2-ethoxy-3,6-dimethyl-4-pyridinyl)-3-[[5-methyl-6-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyridazin-3-yl]methyl]urea
SMILESCCOc1nc(C)cc(NC(=O)NCc2cc(C)c(-c3cn(C)nc3C(F)(F)F)nn2)c1C
InChIInChI=1S/C21H24F3N7O2/c1-6-33-19-13(4)16(8-12(3)26-19)27-20(32)25-9-14-7-11(2)17(29-28-14)15-10-31(5)30-18(15)21(22,23)24/h7-8,10H,6,9H2,1-5H3,(H2,25,26,27,32)
InChIKeyRWIHAGIHMCWNEH-UHFFFAOYSA-N
MW463.46 g/mol
LogP3.94
Rot. Bonds6

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

1-(2-ethoxy-3,6-dimethyl-4-pyridinyl)-3-[[5-methyl-6-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyridazin-3-yl]methyl]urea (PubChem CID 137377763) has the molecular formula C21H24F3N7O2 and a molecular weight of 463.46 g/mol. Its IUPAC name is 1-(2-ethoxy-3,6-dimethyl-4-pyridinyl)-3-[[5-methyl-6-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyridazin-3-yl]methyl]urea.

Molecular Properties

Compound Name1-(2-ethoxy-3,6-dimethyl-4-pyridinyl)-3-[[5-methyl-6-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyridazin-3-yl]methyl]urea
PubChem CID137377763
Molecular FormulaC21H24F3N7O2
Molecular Weight463.46 g/mol
Exact Mass463.19
IUPAC Name1-(2-ethoxy-3,6-dimethyl-4-pyridinyl)-3-[[5-methyl-6-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyridazin-3-yl]methyl]urea
SMILESCCOc1nc(C)cc(NC(=O)NCc2cc(C)c(-c3cn(C)nc3C(F)(F)F)nn2)c1C
InChIInChI=1S/C21H24F3N7O2/c1-6-33-19-13(4)16(8-12(3)26-19)27-20(32)25-9-14-7-11(2)17(29-28-14)15-10-31(5)30-18(15)21(22,23)24/h7-8,10H,6,9H2,1-5H3,(H2,25,26,27,32)
InChIKeyRWIHAGIHMCWNEH-UHFFFAOYSA-N
XLogP3.94
TPSA106.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.46
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(2-ethoxy-3,6-dimethyl-4-pyridinyl)-3-[[5-methyl-6-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyridazin-3-yl]methyl]urea?
The IUPAC name of 1-(2-ethoxy-3,6-dimethyl-4-pyridinyl)-3-[[5-methyl-6-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyridazin-3-yl]methyl]urea (CID 137377763) is 1-(2-ethoxy-3,6-dimethyl-4-pyridinyl)-3-[[5-methyl-6-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyridazin-3-yl]methyl]urea.
What is the SMILES notation for 1-(2-ethoxy-3,6-dimethyl-4-pyridinyl)-3-[[5-methyl-6-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyridazin-3-yl]methyl]urea?
The canonical SMILES for 1-(2-ethoxy-3,6-dimethyl-4-pyridinyl)-3-[[5-methyl-6-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyridazin-3-yl]methyl]urea is CCOc1nc(C)cc(NC(=O)NCc2cc(C)c(-c3cn(C)nc3C(F)(F)F)nn2)c1C.
What is the InChIKey of 1-(2-ethoxy-3,6-dimethyl-4-pyridinyl)-3-[[5-methyl-6-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyridazin-3-yl]methyl]urea?
The InChIKey is RWIHAGIHMCWNEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F3N7O2/c1-6-33-19-13(4)16(8-12(3)26-19)27-20(32)25-9-14-7-11(2)17(29-28-14)15-10-31(5)30-18(15)21(22,23)24/h7-8,10H,6,9H2,1-5H3,(H2,25,26,27,32).
What are the key properties of 1-(2-ethoxy-3,6-dimethyl-4-pyridinyl)-3-[[5-methyl-6-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyridazin-3-yl]methyl]urea?
1-(2-ethoxy-3,6-dimethyl-4-pyridinyl)-3-[[5-methyl-6-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyridazin-3-yl]methyl]urea has a molecular weight of 463.46 g/mol, XLogP of 3.94, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethoxy-3,6-dimethyl-4-pyridinyl)-3-[[5-methyl-6-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyridazin-3-yl]methyl]urea is sourced from PubChem (CID 137377763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).