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

C20H22F3N7O2 — CID 137377733

IUPAC1-(2-ethoxy-6-methyl-4-pyridinyl)-3-[[5-methyl-6-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyridazin-3-yl]methyl]urea
SMILESCCOc1cc(NC(=O)NCc2cc(C)c(-c3cn(C)nc3C(F)(F)F)nn2)cc(C)n1
InChIInChI=1S/C20H22F3N7O2/c1-5-32-16-8-13(7-12(3)25-16)26-19(31)24-9-14-6-11(2)17(28-27-14)15-10-30(4)29-18(15)20(21,22)23/h6-8,10H,5,9H2,1-4H3,(H2,24,25,26,31)
InChIKeyVGPGNWPIKCWAKB-UHFFFAOYSA-N
MW449.44 g/mol
LogP3.63
Rot. Bonds6

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

1-(2-ethoxy-6-methyl-4-pyridinyl)-3-[[5-methyl-6-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyridazin-3-yl]methyl]urea (PubChem CID 137377733) has the molecular formula C20H22F3N7O2 and a molecular weight of 449.44 g/mol. Its IUPAC name is 1-(2-ethoxy-6-methyl-4-pyridinyl)-3-[[5-methyl-6-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyridazin-3-yl]methyl]urea.

Molecular Properties

Compound Name1-(2-ethoxy-6-methyl-4-pyridinyl)-3-[[5-methyl-6-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyridazin-3-yl]methyl]urea
PubChem CID137377733
Molecular FormulaC20H22F3N7O2
Molecular Weight449.44 g/mol
Exact Mass449.18
IUPAC Name1-(2-ethoxy-6-methyl-4-pyridinyl)-3-[[5-methyl-6-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyridazin-3-yl]methyl]urea
SMILESCCOc1cc(NC(=O)NCc2cc(C)c(-c3cn(C)nc3C(F)(F)F)nn2)cc(C)n1
InChIInChI=1S/C20H22F3N7O2/c1-5-32-16-8-13(7-12(3)25-16)26-19(31)24-9-14-6-11(2)17(28-27-14)15-10-30(4)29-18(15)20(21,22)23/h6-8,10H,5,9H2,1-4H3,(H2,24,25,26,31)
InChIKeyVGPGNWPIKCWAKB-UHFFFAOYSA-N
XLogP3.63
TPSA106.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.44
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(2-ethoxy-6-methyl-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-6-methyl-4-pyridinyl)-3-[[5-methyl-6-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyridazin-3-yl]methyl]urea (CID 137377733) is 1-(2-ethoxy-6-methyl-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-6-methyl-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-6-methyl-4-pyridinyl)-3-[[5-methyl-6-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyridazin-3-yl]methyl]urea is CCOc1cc(NC(=O)NCc2cc(C)c(-c3cn(C)nc3C(F)(F)F)nn2)cc(C)n1.
What is the InChIKey of 1-(2-ethoxy-6-methyl-4-pyridinyl)-3-[[5-methyl-6-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyridazin-3-yl]methyl]urea?
The InChIKey is VGPGNWPIKCWAKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F3N7O2/c1-5-32-16-8-13(7-12(3)25-16)26-19(31)24-9-14-6-11(2)17(28-27-14)15-10-30(4)29-18(15)20(21,22)23/h6-8,10H,5,9H2,1-4H3,(H2,24,25,26,31).
What are the key properties of 1-(2-ethoxy-6-methyl-4-pyridinyl)-3-[[5-methyl-6-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyridazin-3-yl]methyl]urea?
1-(2-ethoxy-6-methyl-4-pyridinyl)-3-[[5-methyl-6-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyridazin-3-yl]methyl]urea has a molecular weight of 449.44 g/mol, XLogP of 3.63, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethoxy-6-methyl-4-pyridinyl)-3-[[5-methyl-6-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyridazin-3-yl]methyl]urea is sourced from PubChem (CID 137377733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).