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

C21H19ClF5N7O2 — CID 137377785

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

1-[2-chloro-6-(2,2-difluoroethoxy)-4-pyridinyl]-3-[[5-cyclopropyl-6-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]pyridazin-3-yl]methyl]urea (PubChem CID 137377785) has the molecular formula C21H19ClF5N7O2 and a molecular weight of 531.87 g/mol. Its IUPAC name is 1-[2-chloro-6-(2,2-difluoroethoxy)-4-pyridinyl]-3-[[5-cyclopropyl-6-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]pyridazin-3-yl]methyl]urea.

Molecular Properties

• Compound Name: 1-[2-chloro-6-(2,2-difluoroethoxy)-4-pyridinyl]-3-[[5-cyclopropyl-6-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]pyridazin-3-yl]methyl]urea
• PubChem CID: 137377785
• Molecular Formula: C21H19ClF5N7O2
• Molecular Weight: 531.87 g/mol
• Exact Mass: 531.12
• IUPAC Name: 1-[2-chloro-6-(2,2-difluoroethoxy)-4-pyridinyl]-3-[[5-cyclopropyl-6-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]pyridazin-3-yl]methyl]urea
• SMILES: Cc1[nH]nc(C(F)(F)F)c1-c1nnc(CNC(=O)Nc2cc(Cl)nc(OCC(F)F)c2)cc1C1CC1
• InChI: InChI=1S/C21H19ClF5N7O2/c1-9-17(19(34-31-9)21(25,26)27)18-13(10-2-3-10)4-12(32-33-18)7-28-20(35)29-11-5-14(22)30-16(6-11)36-8-15(23)24/h4-6,10,15H,2-3,7-8H2,1H3,(H,31,34)(H2,28,29,30,35)
• InChIKey: JVVWTIKRWBNQRZ-UHFFFAOYSA-N
• XLogP: 5.09
• TPSA: 117.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.87
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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

The IUPAC name of 1-[2-chloro-6-(2,2-difluoroethoxy)-4-pyridinyl]-3-[[5-cyclopropyl-6-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]pyridazin-3-yl]methyl]urea (CID 137377785) is 1-[2-chloro-6-(2,2-difluoroethoxy)-4-pyridinyl]-3-[[5-cyclopropyl-6-[5-methyl-3-(trifluoromethyl)-1H-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-cyclopropyl-6-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]pyridazin-3-yl]methyl]urea?

The canonical SMILES for 1-[2-chloro-6-(2,2-difluoroethoxy)-4-pyridinyl]-3-[[5-cyclopropyl-6-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]pyridazin-3-yl]methyl]urea is Cc1[nH]nc(C(F)(F)F)c1-c1nnc(CNC(=O)Nc2cc(Cl)nc(OCC(F)F)c2)cc1C1CC1.

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

The InChIKey is JVVWTIKRWBNQRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClF5N7O2/c1-9-17(19(34-31-9)21(25,26)27)18-13(10-2-3-10)4-12(32-33-18)7-28-20(35)29-11-5-14(22)30-16(6-11)36-8-15(23)24/h4-6,10,15H,2-3,7-8H2,1H3,(H,31,34)(H2,28,29,30,35).

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

1-[2-chloro-6-(2,2-difluoroethoxy)-4-pyridinyl]-3-[[5-cyclopropyl-6-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]pyridazin-3-yl]methyl]urea has a molecular weight of 531.87 g/mol, XLogP of 5.09, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-chloro-6-(2,2-difluoroethoxy)-4-pyridinyl]-3-[[5-cyclopropyl-6-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]pyridazin-3-yl]methyl]urea is sourced from PubChem (CID 137377785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).