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

C20H21ClF3N7O3 — CID 137377912

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

1-[2-chloro-6-(2-methoxyethoxy)-4-pyridinyl]-3-[[5-methyl-6-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyridazin-3-yl]methyl]urea (PubChem CID 137377912) has the molecular formula C20H21ClF3N7O3 and a molecular weight of 499.88 g/mol. Its IUPAC name is 1-[2-chloro-6-(2-methoxyethoxy)-4-pyridinyl]-3-[[5-methyl-6-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyridazin-3-yl]methyl]urea.

Molecular Properties

• Compound Name: 1-[2-chloro-6-(2-methoxyethoxy)-4-pyridinyl]-3-[[5-methyl-6-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyridazin-3-yl]methyl]urea
• PubChem CID: 137377912
• Molecular Formula: C20H21ClF3N7O3
• Molecular Weight: 499.88 g/mol
• Exact Mass: 499.13
• IUPAC Name: 1-[2-chloro-6-(2-methoxyethoxy)-4-pyridinyl]-3-[[5-methyl-6-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyridazin-3-yl]methyl]urea
• SMILES: COCCOc1cc(NC(=O)NCc2cc(C)c(-c3cn(C)nc3C(F)(F)F)nn2)cc(Cl)n1
• InChI: InChI=1S/C20H21ClF3N7O3/c1-11-6-13(28-29-17(11)14-10-31(2)30-18(14)20(22,23)24)9-25-19(32)26-12-7-15(21)27-16(8-12)34-5-4-33-3/h6-8,10H,4-5,9H2,1-3H3,(H2,25,26,27,32)
• InChIKey: LIRIXOFWLZNCEA-UHFFFAOYSA-N
• XLogP: 3.60
• TPSA: 116.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	499.88
LogP ≤ 5	3.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

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

The canonical SMILES for 1-[2-chloro-6-(2-methoxyethoxy)-4-pyridinyl]-3-[[5-methyl-6-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyridazin-3-yl]methyl]urea is COCCOc1cc(NC(=O)NCc2cc(C)c(-c3cn(C)nc3C(F)(F)F)nn2)cc(Cl)n1.

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

The InChIKey is LIRIXOFWLZNCEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClF3N7O3/c1-11-6-13(28-29-17(11)14-10-31(2)30-18(14)20(22,23)24)9-25-19(32)26-12-7-15(21)27-16(8-12)34-5-4-33-3/h6-8,10H,4-5,9H2,1-3H3,(H2,25,26,27,32).

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

1-[2-chloro-6-(2-methoxyethoxy)-4-pyridinyl]-3-[[5-methyl-6-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyridazin-3-yl]methyl]urea has a molecular weight of 499.88 g/mol, XLogP of 3.60, 8 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-methoxyethoxy)-4-pyridinyl]-3-[[5-methyl-6-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyridazin-3-yl]methyl]urea is sourced from PubChem (CID 137377912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).