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

C22H21F6N7O2 — CID 137377746

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

1-[6-(cyclopropylmethoxy)-5-(trifluoromethyl)-3-pyridinyl]-3-[[5-methyl-6-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]pyridazin-3-yl]methyl]urea (PubChem CID 137377746) has the molecular formula C22H21F6N7O2 and a molecular weight of 529.45 g/mol. Its IUPAC name is 1-[6-(cyclopropylmethoxy)-5-(trifluoromethyl)-3-pyridinyl]-3-[[5-methyl-6-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]pyridazin-3-yl]methyl]urea.

Molecular Properties

• Compound Name: 1-[6-(cyclopropylmethoxy)-5-(trifluoromethyl)-3-pyridinyl]-3-[[5-methyl-6-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]pyridazin-3-yl]methyl]urea
• PubChem CID: 137377746
• Molecular Formula: C22H21F6N7O2
• Molecular Weight: 529.45 g/mol
• Exact Mass: 529.17
• IUPAC Name: 1-[6-(cyclopropylmethoxy)-5-(trifluoromethyl)-3-pyridinyl]-3-[[5-methyl-6-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]pyridazin-3-yl]methyl]urea
• SMILES: Cc1cc(CNC(=O)Nc2cnc(OCC3CC3)c(C(F)(F)F)c2)nnc1-c1c(C(F)(F)F)n[nH]c1C
• InChI: InChI=1S/C22H21F6N7O2/c1-10-5-14(33-34-17(10)16-11(2)32-35-18(16)22(26,27)28)8-30-20(36)31-13-6-15(21(23,24)25)19(29-7-13)37-9-12-3-4-12/h5-7,12H,3-4,8-9H2,1-2H3,(H,32,35)(H2,30,31,36)
• InChIKey: BCYPZAIZOSPOCT-UHFFFAOYSA-N
• XLogP: 5.03
• TPSA: 117.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.45
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[6-(cyclopropylmethoxy)-5-(trifluoromethyl)-3-pyridinyl]-3-[[5-methyl-6-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]pyridazin-3-yl]methyl]urea?

The IUPAC name of 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) is 1-[6-(cyclopropylmethoxy)-5-(trifluoromethyl)-3-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-[6-(cyclopropylmethoxy)-5-(trifluoromethyl)-3-pyridinyl]-3-[[5-methyl-6-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]pyridazin-3-yl]methyl]urea?

The canonical SMILES for 1-[6-(cyclopropylmethoxy)-5-(trifluoromethyl)-3-pyridinyl]-3-[[5-methyl-6-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]pyridazin-3-yl]methyl]urea is Cc1cc(CNC(=O)Nc2cnc(OCC3CC3)c(C(F)(F)F)c2)nnc1-c1c(C(F)(F)F)n[nH]c1C.

What is the InChIKey of 1-[6-(cyclopropylmethoxy)-5-(trifluoromethyl)-3-pyridinyl]-3-[[5-methyl-6-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]pyridazin-3-yl]methyl]urea?

The InChIKey is BCYPZAIZOSPOCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F6N7O2/c1-10-5-14(33-34-17(10)16-11(2)32-35-18(16)22(26,27)28)8-30-20(36)31-13-6-15(21(23,24)25)19(29-7-13)37-9-12-3-4-12/h5-7,12H,3-4,8-9H2,1-2H3,(H,32,35)(H2,30,31,36).

What are the key properties of 1-[6-(cyclopropylmethoxy)-5-(trifluoromethyl)-3-pyridinyl]-3-[[5-methyl-6-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]pyridazin-3-yl]methyl]urea?

1-[6-(cyclopropylmethoxy)-5-(trifluoromethyl)-3-pyridinyl]-3-[[5-methyl-6-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]pyridazin-3-yl]methyl]urea has a molecular weight of 529.45 g/mol, XLogP of 5.03, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-(cyclopropylmethoxy)-5-(trifluoromethyl)-3-pyridinyl]-3-[[5-methyl-6-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]pyridazin-3-yl]methyl]urea is sourced from PubChem (CID 137377746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).