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

C20H19F3N8O2 — CID 137377721

IUPAC1-(2-cyano-6-ethoxy-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#N)n1
InChIInChI=1S/C20H19F3N8O2/c1-4-33-16-7-12(6-13(8-24)26-16)27-19(32)25-9-14-5-11(2)17(29-28-14)15-10-31(3)30-18(15)20(21,22)23/h5-7,10H,4,9H2,1-3H3,(H2,25,26,27,32)
InChIKeyLYLGAZUVNSZMQC-UHFFFAOYSA-N
MW460.42 g/mol
LogP3.19
Rot. Bonds6

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

1-(2-cyano-6-ethoxy-4-pyridinyl)-3-[[5-methyl-6-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyridazin-3-yl]methyl]urea (PubChem CID 137377721) has the molecular formula C20H19F3N8O2 and a molecular weight of 460.42 g/mol. Its IUPAC name is 1-(2-cyano-6-ethoxy-4-pyridinyl)-3-[[5-methyl-6-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyridazin-3-yl]methyl]urea.

Molecular Properties

Compound Name1-(2-cyano-6-ethoxy-4-pyridinyl)-3-[[5-methyl-6-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyridazin-3-yl]methyl]urea
PubChem CID137377721
Molecular FormulaC20H19F3N8O2
Molecular Weight460.42 g/mol
Exact Mass460.16
IUPAC Name1-(2-cyano-6-ethoxy-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#N)n1
InChIInChI=1S/C20H19F3N8O2/c1-4-33-16-7-12(6-13(8-24)26-16)27-19(32)25-9-14-5-11(2)17(29-28-14)15-10-31(3)30-18(15)20(21,22)23/h5-7,10H,4,9H2,1-3H3,(H2,25,26,27,32)
InChIKeyLYLGAZUVNSZMQC-UHFFFAOYSA-N
XLogP3.19
TPSA130.64 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.42
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-(2-cyano-6-ethoxy-4-pyridinyl)-3-[[5-methyl-6-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyridazin-3-yl]methyl]urea?
The IUPAC name of 1-(2-cyano-6-ethoxy-4-pyridinyl)-3-[[5-methyl-6-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyridazin-3-yl]methyl]urea (CID 137377721) is 1-(2-cyano-6-ethoxy-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-cyano-6-ethoxy-4-pyridinyl)-3-[[5-methyl-6-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyridazin-3-yl]methyl]urea?
The canonical SMILES for 1-(2-cyano-6-ethoxy-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#N)n1.
What is the InChIKey of 1-(2-cyano-6-ethoxy-4-pyridinyl)-3-[[5-methyl-6-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyridazin-3-yl]methyl]urea?
The InChIKey is LYLGAZUVNSZMQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N8O2/c1-4-33-16-7-12(6-13(8-24)26-16)27-19(32)25-9-14-5-11(2)17(29-28-14)15-10-31(3)30-18(15)20(21,22)23/h5-7,10H,4,9H2,1-3H3,(H2,25,26,27,32).
What are the key properties of 1-(2-cyano-6-ethoxy-4-pyridinyl)-3-[[5-methyl-6-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyridazin-3-yl]methyl]urea?
1-(2-cyano-6-ethoxy-4-pyridinyl)-3-[[5-methyl-6-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyridazin-3-yl]methyl]urea has a molecular weight of 460.42 g/mol, XLogP of 3.19, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-cyano-6-ethoxy-4-pyridinyl)-3-[[5-methyl-6-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyridazin-3-yl]methyl]urea is sourced from PubChem (CID 137377721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).