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

C21H19F8N7O2 — CID 137377781

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

1-[2-(2,2-difluoropropoxy)-6-(trifluoromethyl)-4-pyridinyl]-3-[[5-methyl-6-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyridazin-3-yl]methyl]urea (PubChem CID 137377781) has the molecular formula C21H19F8N7O2 and a molecular weight of 553.41 g/mol. Its IUPAC name is 1-[2-(2,2-difluoropropoxy)-6-(trifluoromethyl)-4-pyridinyl]-3-[[5-methyl-6-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyridazin-3-yl]methyl]urea.

Molecular Properties

• Compound Name: 1-[2-(2,2-difluoropropoxy)-6-(trifluoromethyl)-4-pyridinyl]-3-[[5-methyl-6-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyridazin-3-yl]methyl]urea
• PubChem CID: 137377781
• Molecular Formula: C21H19F8N7O2
• Molecular Weight: 553.41 g/mol
• Exact Mass: 553.15
• IUPAC Name: 1-[2-(2,2-difluoropropoxy)-6-(trifluoromethyl)-4-pyridinyl]-3-[[5-methyl-6-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyridazin-3-yl]methyl]urea
• SMILES: Cc1cc(CNC(=O)Nc2cc(OCC(C)(F)F)nc(C(F)(F)F)c2)nnc1-c1cn(C)nc1C(F)(F)F
• InChI: InChI=1S/C21H19F8N7O2/c1-10-4-12(33-34-16(10)13-8-36(3)35-17(13)21(27,28)29)7-30-18(37)31-11-5-14(20(24,25)26)32-15(6-11)38-9-19(2,22)23/h4-6,8H,7,9H2,1-3H3,(H2,30,31,32,37)
• InChIKey: BGPBDJLNOQLTTK-UHFFFAOYSA-N
• XLogP: 4.97
• TPSA: 106.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.41
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,2-difluoropropoxy)-6-(trifluoromethyl)-4-pyridinyl]-3-[[5-methyl-6-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyridazin-3-yl]methyl]urea?

The IUPAC name of 1-[2-(2,2-difluoropropoxy)-6-(trifluoromethyl)-4-pyridinyl]-3-[[5-methyl-6-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyridazin-3-yl]methyl]urea (CID 137377781) is 1-[2-(2,2-difluoropropoxy)-6-(trifluoromethyl)-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-(2,2-difluoropropoxy)-6-(trifluoromethyl)-4-pyridinyl]-3-[[5-methyl-6-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyridazin-3-yl]methyl]urea?

The canonical SMILES for 1-[2-(2,2-difluoropropoxy)-6-(trifluoromethyl)-4-pyridinyl]-3-[[5-methyl-6-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyridazin-3-yl]methyl]urea is Cc1cc(CNC(=O)Nc2cc(OCC(C)(F)F)nc(C(F)(F)F)c2)nnc1-c1cn(C)nc1C(F)(F)F.

What is the InChIKey of 1-[2-(2,2-difluoropropoxy)-6-(trifluoromethyl)-4-pyridinyl]-3-[[5-methyl-6-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyridazin-3-yl]methyl]urea?

The InChIKey is BGPBDJLNOQLTTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F8N7O2/c1-10-4-12(33-34-16(10)13-8-36(3)35-17(13)21(27,28)29)7-30-18(37)31-11-5-14(20(24,25)26)32-15(6-11)38-9-19(2,22)23/h4-6,8H,7,9H2,1-3H3,(H2,30,31,32,37).

What are the key properties of 1-[2-(2,2-difluoropropoxy)-6-(trifluoromethyl)-4-pyridinyl]-3-[[5-methyl-6-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyridazin-3-yl]methyl]urea?

1-[2-(2,2-difluoropropoxy)-6-(trifluoromethyl)-4-pyridinyl]-3-[[5-methyl-6-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyridazin-3-yl]methyl]urea has a molecular weight of 553.41 g/mol, XLogP of 4.97, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(2,2-difluoropropoxy)-6-(trifluoromethyl)-4-pyridinyl]-3-[[5-methyl-6-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyridazin-3-yl]methyl]urea is sourced from PubChem (CID 137377781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).