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

C21H21F3N8O2 — CID 137377731

IUPAC1-(6-cyano-2-ethoxy-3-methyl-4-pyridinyl)-3-[[5-methyl-6-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyridazin-3-yl]methyl]urea
SMILESCCOc1nc(C#N)cc(NC(=O)NCc2cc(C)c(-c3cn(C)nc3C(F)(F)F)nn2)c1C
InChIInChI=1S/C21H21F3N8O2/c1-5-34-19-12(3)16(7-13(8-25)27-19)28-20(33)26-9-14-6-11(2)17(30-29-14)15-10-32(4)31-18(15)21(22,23)24/h6-7,10H,5,9H2,1-4H3,(H2,26,27,28,33)
InChIKeyCHANXQOERSRNGA-UHFFFAOYSA-N
MW474.45 g/mol
LogP3.50
Rot. Bonds6

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

1-(6-cyano-2-ethoxy-3-methyl-4-pyridinyl)-3-[[5-methyl-6-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyridazin-3-yl]methyl]urea (PubChem CID 137377731) has the molecular formula C21H21F3N8O2 and a molecular weight of 474.45 g/mol. Its IUPAC name is 1-(6-cyano-2-ethoxy-3-methyl-4-pyridinyl)-3-[[5-methyl-6-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyridazin-3-yl]methyl]urea.

Molecular Properties

Compound Name1-(6-cyano-2-ethoxy-3-methyl-4-pyridinyl)-3-[[5-methyl-6-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyridazin-3-yl]methyl]urea
PubChem CID137377731
Molecular FormulaC21H21F3N8O2
Molecular Weight474.45 g/mol
Exact Mass474.17
IUPAC Name1-(6-cyano-2-ethoxy-3-methyl-4-pyridinyl)-3-[[5-methyl-6-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyridazin-3-yl]methyl]urea
SMILESCCOc1nc(C#N)cc(NC(=O)NCc2cc(C)c(-c3cn(C)nc3C(F)(F)F)nn2)c1C
InChIInChI=1S/C21H21F3N8O2/c1-5-34-19-12(3)16(7-13(8-25)27-19)28-20(33)26-9-14-6-11(2)17(30-29-14)15-10-32(4)31-18(15)21(22,23)24/h6-7,10H,5,9H2,1-4H3,(H2,26,27,28,33)
InChIKeyCHANXQOERSRNGA-UHFFFAOYSA-N
XLogP3.50
TPSA130.64 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.45
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-(6-cyano-2-ethoxy-3-methyl-4-pyridinyl)-3-[[5-methyl-6-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyridazin-3-yl]methyl]urea?
The IUPAC name of 1-(6-cyano-2-ethoxy-3-methyl-4-pyridinyl)-3-[[5-methyl-6-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyridazin-3-yl]methyl]urea (CID 137377731) is 1-(6-cyano-2-ethoxy-3-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-(6-cyano-2-ethoxy-3-methyl-4-pyridinyl)-3-[[5-methyl-6-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyridazin-3-yl]methyl]urea?
The canonical SMILES for 1-(6-cyano-2-ethoxy-3-methyl-4-pyridinyl)-3-[[5-methyl-6-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyridazin-3-yl]methyl]urea is CCOc1nc(C#N)cc(NC(=O)NCc2cc(C)c(-c3cn(C)nc3C(F)(F)F)nn2)c1C.
What is the InChIKey of 1-(6-cyano-2-ethoxy-3-methyl-4-pyridinyl)-3-[[5-methyl-6-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyridazin-3-yl]methyl]urea?
The InChIKey is CHANXQOERSRNGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N8O2/c1-5-34-19-12(3)16(7-13(8-25)27-19)28-20(33)26-9-14-6-11(2)17(30-29-14)15-10-32(4)31-18(15)21(22,23)24/h6-7,10H,5,9H2,1-4H3,(H2,26,27,28,33).
What are the key properties of 1-(6-cyano-2-ethoxy-3-methyl-4-pyridinyl)-3-[[5-methyl-6-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyridazin-3-yl]methyl]urea?
1-(6-cyano-2-ethoxy-3-methyl-4-pyridinyl)-3-[[5-methyl-6-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyridazin-3-yl]methyl]urea has a molecular weight of 474.45 g/mol, XLogP of 3.50, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-cyano-2-ethoxy-3-methyl-4-pyridinyl)-3-[[5-methyl-6-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyridazin-3-yl]methyl]urea is sourced from PubChem (CID 137377731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).