1-[[5-[3,5-dichloro-2-(2,2-difluoroethoxy)phenyl]-3-fluoro-2-pyridinyl]methyl]-3-[(5-methyl-1,3,4-oxadiazole-2-carbonyl)amino]urea

C19H15Cl2F3N6O4 — CID 89039178

About 1-[[5-[3,5-dichloro-2-(2,2-difluoroethoxy)phenyl]-3-fluoro-2-pyridinyl]methyl]-3-[(5-methyl-1,3,4-oxadiazole-2-carbonyl)amino]urea

1-[[5-[3,5-dichloro-2-(2,2-difluoroethoxy)phenyl]-3-fluoro-2-pyridinyl]methyl]-3-[(5-methyl-1,3,4-oxadiazole-2-carbonyl)amino]urea (PubChem CID 89039178) has the molecular formula C19H15Cl2F3N6O4 and a molecular weight of 519.27 g/mol. Its IUPAC name is 1-[[5-[3,5-dichloro-2-(2,2-difluoroethoxy)phenyl]-3-fluoro-2-pyridinyl]methyl]-3-[(5-methyl-1,3,4-oxadiazole-2-carbonyl)amino]urea.

Molecular Properties

• Compound Name: 1-[[5-[3,5-dichloro-2-(2,2-difluoroethoxy)phenyl]-3-fluoro-2-pyridinyl]methyl]-3-[(5-methyl-1,3,4-oxadiazole-2-carbonyl)amino]urea
• PubChem CID: 89039178
• Molecular Formula: C19H15Cl2F3N6O4
• Molecular Weight: 519.27 g/mol
• Exact Mass: 518.05
• IUPAC Name: 1-[[5-[3,5-dichloro-2-(2,2-difluoroethoxy)phenyl]-3-fluoro-2-pyridinyl]methyl]-3-[(5-methyl-1,3,4-oxadiazole-2-carbonyl)amino]urea
• SMILES: Cc1nnc(C(=O)NNC(=O)NCc2ncc(-c3cc(Cl)cc(Cl)c3OCC(F)F)cc2F)o1
• InChI: InChI=1S/C19H15Cl2F3N6O4/c1-8-27-29-18(34-8)17(31)28-30-19(32)26-6-14-13(22)2-9(5-25-14)11-3-10(20)4-12(21)16(11)33-7-15(23)24/h2-5,15H,6-7H2,1H3,(H,28,31)(H2,26,30,32)
• InChIKey: RTVYRGOAJBXALD-UHFFFAOYSA-N
• XLogP: 3.67
• TPSA: 131.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.27
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[[5-[3,5-dichloro-2-(2,2-difluoroethoxy)phenyl]-3-fluoro-2-pyridinyl]methyl]-3-[(5-methyl-1,3,4-oxadiazole-2-carbonyl)amino]urea?

The IUPAC name of 1-[[5-[3,5-dichloro-2-(2,2-difluoroethoxy)phenyl]-3-fluoro-2-pyridinyl]methyl]-3-[(5-methyl-1,3,4-oxadiazole-2-carbonyl)amino]urea (CID 89039178) is 1-[[5-[3,5-dichloro-2-(2,2-difluoroethoxy)phenyl]-3-fluoro-2-pyridinyl]methyl]-3-[(5-methyl-1,3,4-oxadiazole-2-carbonyl)amino]urea.

What is the SMILES notation for 1-[[5-[3,5-dichloro-2-(2,2-difluoroethoxy)phenyl]-3-fluoro-2-pyridinyl]methyl]-3-[(5-methyl-1,3,4-oxadiazole-2-carbonyl)amino]urea?

The canonical SMILES for 1-[[5-[3,5-dichloro-2-(2,2-difluoroethoxy)phenyl]-3-fluoro-2-pyridinyl]methyl]-3-[(5-methyl-1,3,4-oxadiazole-2-carbonyl)amino]urea is Cc1nnc(C(=O)NNC(=O)NCc2ncc(-c3cc(Cl)cc(Cl)c3OCC(F)F)cc2F)o1.

What is the InChIKey of 1-[[5-[3,5-dichloro-2-(2,2-difluoroethoxy)phenyl]-3-fluoro-2-pyridinyl]methyl]-3-[(5-methyl-1,3,4-oxadiazole-2-carbonyl)amino]urea?

The InChIKey is RTVYRGOAJBXALD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15Cl2F3N6O4/c1-8-27-29-18(34-8)17(31)28-30-19(32)26-6-14-13(22)2-9(5-25-14)11-3-10(20)4-12(21)16(11)33-7-15(23)24/h2-5,15H,6-7H2,1H3,(H,28,31)(H2,26,30,32).

What are the key properties of 1-[[5-[3,5-dichloro-2-(2,2-difluoroethoxy)phenyl]-3-fluoro-2-pyridinyl]methyl]-3-[(5-methyl-1,3,4-oxadiazole-2-carbonyl)amino]urea?

1-[[5-[3,5-dichloro-2-(2,2-difluoroethoxy)phenyl]-3-fluoro-2-pyridinyl]methyl]-3-[(5-methyl-1,3,4-oxadiazole-2-carbonyl)amino]urea has a molecular weight of 519.27 g/mol, XLogP of 3.67, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[5-[3,5-dichloro-2-(2,2-difluoroethoxy)phenyl]-3-fluoro-2-pyridinyl]methyl]-3-[(5-methyl-1,3,4-oxadiazole-2-carbonyl)amino]urea is sourced from PubChem (CID 89039178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).