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

C23H23F6N7O3 — CID 137377835

IUPAC1-[[5-methyl-6-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyridazin-3-yl]methyl]-3-[2-(oxolan-3-ylmethoxy)-6-(trifluoromethyl)-4-pyridinyl]urea
SMILESCc1cc(CNC(=O)Nc2cc(OCC3CCOC3)nc(C(F)(F)F)c2)nnc1-c1cn(C)nc1C(F)(F)F
InChIInChI=1S/C23H23F6N7O3/c1-12-5-15(33-34-19(12)16-9-36(2)35-20(16)23(27,28)29)8-30-21(37)31-14-6-17(22(24,25)26)32-18(7-14)39-11-13-3-4-38-10-13/h5-7,9,13H,3-4,8,10-11H2,1-2H3,(H2,30,31,32,37)
InChIKeyZJVAMFURJIVNGV-UHFFFAOYSA-N
MW559.47 g/mol
LogP4.36
Rot. Bonds7

About 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

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 (PubChem CID 137377835) has the molecular formula C23H23F6N7O3 and a molecular weight of 559.47 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[[5-methyl-6-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyridazin-3-yl]methyl]-3-[2-(oxolan-3-ylmethoxy)-6-(trifluoromethyl)-4-pyridinyl]urea
PubChem CID137377835
Molecular FormulaC23H23F6N7O3
Molecular Weight559.47 g/mol
Exact Mass559.18
IUPAC Name1-[[5-methyl-6-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyridazin-3-yl]methyl]-3-[2-(oxolan-3-ylmethoxy)-6-(trifluoromethyl)-4-pyridinyl]urea
SMILESCc1cc(CNC(=O)Nc2cc(OCC3CCOC3)nc(C(F)(F)F)c2)nnc1-c1cn(C)nc1C(F)(F)F
InChIInChI=1S/C23H23F6N7O3/c1-12-5-15(33-34-19(12)16-9-36(2)35-20(16)23(27,28)29)8-30-21(37)31-14-6-17(22(24,25)26)32-18(7-14)39-11-13-3-4-38-10-13/h5-7,9,13H,3-4,8,10-11H2,1-2H3,(H2,30,31,32,37)
InChIKeyZJVAMFURJIVNGV-UHFFFAOYSA-N
XLogP4.36
TPSA116.08 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.47
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc(CNC(=O)Nc2cc(OCC3CCOC3)nc(C(F)(F)F)c2)nnc1-c1cn(C)nc1C(F)(F)F.
What is the InChIKey of 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?
The InChIKey is ZJVAMFURJIVNGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F6N7O3/c1-12-5-15(33-34-19(12)16-9-36(2)35-20(16)23(27,28)29)8-30-21(37)31-14-6-17(22(24,25)26)32-18(7-14)39-11-13-3-4-38-10-13/h5-7,9,13H,3-4,8,10-11H2,1-2H3,(H2,30,31,32,37).
What are the key properties of 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?
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 has a molecular weight of 559.47 g/mol, XLogP of 4.36, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 137377835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).