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

C21H22ClF5N8O2 — CID 137377695

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

1-[2-chloro-6-(2,2-difluoroethoxy)-4-pyridinyl]-3-[[5-[(dimethylamino)methyl]-6-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyridazin-3-yl]methyl]urea (PubChem CID 137377695) has the molecular formula C21H22ClF5N8O2 and a molecular weight of 548.90 g/mol. Its IUPAC name is 1-[2-chloro-6-(2,2-difluoroethoxy)-4-pyridinyl]-3-[[5-[(dimethylamino)methyl]-6-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyridazin-3-yl]methyl]urea.

Molecular Properties

• Compound Name: 1-[2-chloro-6-(2,2-difluoroethoxy)-4-pyridinyl]-3-[[5-[(dimethylamino)methyl]-6-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyridazin-3-yl]methyl]urea
• PubChem CID: 137377695
• Molecular Formula: C21H22ClF5N8O2
• Molecular Weight: 548.90 g/mol
• Exact Mass: 548.15
• IUPAC Name: 1-[2-chloro-6-(2,2-difluoroethoxy)-4-pyridinyl]-3-[[5-[(dimethylamino)methyl]-6-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyridazin-3-yl]methyl]urea
• SMILES: CN(C)Cc1cc(CNC(=O)Nc2cc(Cl)nc(OCC(F)F)c2)nnc1-c1cn(C)nc1C(F)(F)F
• InChI: InChI=1S/C21H22ClF5N8O2/c1-34(2)8-11-4-13(31-32-18(11)14-9-35(3)33-19(14)21(25,26)27)7-28-20(36)29-12-5-15(22)30-17(6-12)37-10-16(23)24/h4-6,9,16H,7-8,10H2,1-3H3,(H2,28,29,30,36)
• InChIKey: ISQDAKMHXCUSFI-UHFFFAOYSA-N
• XLogP: 3.97
• TPSA: 110.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.90
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 1-[2-chloro-6-(2,2-difluoroethoxy)-4-pyridinyl]-3-[[5-[(dimethylamino)methyl]-6-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyridazin-3-yl]methyl]urea (CID 137377695) is 1-[2-chloro-6-(2,2-difluoroethoxy)-4-pyridinyl]-3-[[5-[(dimethylamino)methyl]-6-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyridazin-3-yl]methyl]urea.

What is the SMILES notation for 1-[2-chloro-6-(2,2-difluoroethoxy)-4-pyridinyl]-3-[[5-[(dimethylamino)methyl]-6-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyridazin-3-yl]methyl]urea?

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

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

The InChIKey is ISQDAKMHXCUSFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClF5N8O2/c1-34(2)8-11-4-13(31-32-18(11)14-9-35(3)33-19(14)21(25,26)27)7-28-20(36)29-12-5-15(22)30-17(6-12)37-10-16(23)24/h4-6,9,16H,7-8,10H2,1-3H3,(H2,28,29,30,36).

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

1-[2-chloro-6-(2,2-difluoroethoxy)-4-pyridinyl]-3-[[5-[(dimethylamino)methyl]-6-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyridazin-3-yl]methyl]urea has a molecular weight of 548.90 g/mol, XLogP of 3.97, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-chloro-6-(2,2-difluoroethoxy)-4-pyridinyl]-3-[[5-[(dimethylamino)methyl]-6-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyridazin-3-yl]methyl]urea is sourced from PubChem (CID 137377695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).