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

C20H22F3N7O2 — CID 137377736

IUPAC1-(2-ethoxy-6-methyl-4-pyridinyl)-3-[[5-methyl-6-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]pyridazin-3-yl]methyl]urea
SMILESCCOc1cc(NC(=O)NCc2cc(C)c(-c3c(C(F)(F)F)n[nH]c3C)nn2)cc(C)n1
InChIInChI=1S/C20H22F3N7O2/c1-5-32-15-8-13(7-11(3)25-15)26-19(31)24-9-14-6-10(2)17(29-28-14)16-12(4)27-30-18(16)20(21,22)23/h6-8H,5,9H2,1-4H3,(H,27,30)(H2,24,25,26,31)
InChIKeyWQUNDGFXKVWUAI-UHFFFAOYSA-N
MW449.44 g/mol
LogP3.93
Rot. Bonds6

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

1-(2-ethoxy-6-methyl-4-pyridinyl)-3-[[5-methyl-6-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]pyridazin-3-yl]methyl]urea (PubChem CID 137377736) 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-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]pyridazin-3-yl]methyl]urea.

Molecular Properties

Compound Name1-(2-ethoxy-6-methyl-4-pyridinyl)-3-[[5-methyl-6-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]pyridazin-3-yl]methyl]urea
PubChem CID137377736
Molecular FormulaC20H22F3N7O2
Molecular Weight449.44 g/mol
Exact Mass449.18
IUPAC Name1-(2-ethoxy-6-methyl-4-pyridinyl)-3-[[5-methyl-6-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]pyridazin-3-yl]methyl]urea
SMILESCCOc1cc(NC(=O)NCc2cc(C)c(-c3c(C(F)(F)F)n[nH]c3C)nn2)cc(C)n1
InChIInChI=1S/C20H22F3N7O2/c1-5-32-15-8-13(7-11(3)25-15)26-19(31)24-9-14-6-10(2)17(29-28-14)16-12(4)27-30-18(16)20(21,22)23/h6-8H,5,9H2,1-4H3,(H,27,30)(H2,24,25,26,31)
InChIKeyWQUNDGFXKVWUAI-UHFFFAOYSA-N
XLogP3.93
TPSA117.71 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.44
LogP ≤ 53.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

1-(2,6-dimethyl-4-pyridinyl)-3-[[5-methyl-6-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]pyridazin-3-yl]methyl]urea
CID 137377788
1-(6-chloro-2-ethoxy-3-methyl-4-pyridinyl)-3-[[5-methyl-6-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]pyridazin-3-yl]methyl]urea
CID 137377829
1-[6-(cyclopropylmethoxy)-5-(trifluoromethyl)-3-pyridinyl]-3-[[5-methyl-6-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]pyridazin-3-yl]methyl]urea
CID 137377746
1-[2-chloro-6-(2,2-difluoroethoxy)-4-pyridinyl]-3-[[5-cyclopropyl-6-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]pyridazin-3-yl]methyl]urea
CID 137377785
1-[2-chloro-6-(2-methoxyethoxy)-4-pyridinyl]-3-[[5-methyl-6-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyridazin-3-yl]methyl]urea
CID 137377912
1-(3-chloro-2-ethoxy-6-methyl-4-pyridinyl)-3-[[5-methyl-6-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyridazin-3-yl]methyl]urea
CID 137377874
1-[2-ethoxy-3-methyl-6-(trifluoromethyl)-4-pyridinyl]-3-[[5-methyl-6-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyridazin-3-yl]methyl]urea
CID 137377879
1-[[5-methyl-6-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyridazin-3-yl]methyl]-3-[2-(oxolan-3-ylmethoxy)-6-(trifluoromethyl)-4-pyridinyl]urea
CID 137377835
1-(2-chloro-4-pyridinyl)-3-[[5-methyl-6-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyridazin-3-yl]methyl]urea
CID 137377798
1-[(6-ethoxy-3-pyridinyl)methyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 155969626
1-[6-cyclopropyl-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]-3-[[5-methyl-6-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyridazin-3-yl]methyl]urea
CID 151858427
1-[[6-(2,6-dimethylmorpholin-4-yl)-5-methylpyridazin-3-yl]methyl]-3-(2-ethoxy-3,6-dimethyl-4-pyridinyl)urea
CID 146553726

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethoxy-6-methyl-4-pyridinyl)-3-[[5-methyl-6-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]pyridazin-3-yl]methyl]urea?
The IUPAC name of 1-(2-ethoxy-6-methyl-4-pyridinyl)-3-[[5-methyl-6-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]pyridazin-3-yl]methyl]urea (CID 137377736) is 1-(2-ethoxy-6-methyl-4-pyridinyl)-3-[[5-methyl-6-[5-methyl-3-(trifluoromethyl)-1H-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-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]pyridazin-3-yl]methyl]urea?
The canonical SMILES for 1-(2-ethoxy-6-methyl-4-pyridinyl)-3-[[5-methyl-6-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]pyridazin-3-yl]methyl]urea is CCOc1cc(NC(=O)NCc2cc(C)c(-c3c(C(F)(F)F)n[nH]c3C)nn2)cc(C)n1.
What is the InChIKey of 1-(2-ethoxy-6-methyl-4-pyridinyl)-3-[[5-methyl-6-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]pyridazin-3-yl]methyl]urea?
The InChIKey is WQUNDGFXKVWUAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F3N7O2/c1-5-32-15-8-13(7-11(3)25-15)26-19(31)24-9-14-6-10(2)17(29-28-14)16-12(4)27-30-18(16)20(21,22)23/h6-8H,5,9H2,1-4H3,(H,27,30)(H2,24,25,26,31).
What are the key properties of 1-(2-ethoxy-6-methyl-4-pyridinyl)-3-[[5-methyl-6-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]pyridazin-3-yl]methyl]urea?
1-(2-ethoxy-6-methyl-4-pyridinyl)-3-[[5-methyl-6-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]pyridazin-3-yl]methyl]urea has a molecular weight of 449.44 g/mol, XLogP of 3.93, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethoxy-6-methyl-4-pyridinyl)-3-[[5-methyl-6-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]pyridazin-3-yl]methyl]urea is sourced from PubChem (CID 137377736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).