1-[3-tert-butyl-1-(5-fluoro-3-pyridinyl)pyrazol-5-yl]-3-[4-[(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-8-yl)oxy]-2-(trifluoromethyl)phenyl]urea

C27H23F4N7O4 — CID 170430889

About 1-[3-tert-butyl-1-(5-fluoro-3-pyridinyl)pyrazol-5-yl]-3-[4-[(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-8-yl)oxy]-2-(trifluoromethyl)phenyl]urea

1-[3-tert-butyl-1-(5-fluoro-3-pyridinyl)pyrazol-5-yl]-3-[4-[(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-8-yl)oxy]-2-(trifluoromethyl)phenyl]urea (PubChem CID 170430889) has the molecular formula C27H23F4N7O4 and a molecular weight of 585.52 g/mol. Its IUPAC name is 1-[3-tert-butyl-1-(5-fluoro-3-pyridinyl)pyrazol-5-yl]-3-[4-[(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-8-yl)oxy]-2-(trifluoromethyl)phenyl]urea.

Molecular Properties

• Compound Name: 1-[3-tert-butyl-1-(5-fluoro-3-pyridinyl)pyrazol-5-yl]-3-[4-[(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-8-yl)oxy]-2-(trifluoromethyl)phenyl]urea
• PubChem CID: 170430889
• Molecular Formula: C27H23F4N7O4
• Molecular Weight: 585.52 g/mol
• Exact Mass: 585.17
• IUPAC Name: 1-[3-tert-butyl-1-(5-fluoro-3-pyridinyl)pyrazol-5-yl]-3-[4-[(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-8-yl)oxy]-2-(trifluoromethyl)phenyl]urea
• SMILES: CC(C)(C)c1cc(NC(=O)Nc2ccc(Oc3ccnc4c3OCC(=O)N4)cc2C(F)(F)F)n(-c2cncc(F)c2)n1
• InChI: InChI=1S/C27H23F4N7O4/c1-26(2,3)20-10-21(38(37-20)15-8-14(28)11-32-12-15)35-25(40)34-18-5-4-16(9-17(18)27(29,30)31)42-19-6-7-33-24-23(19)41-13-22(39)36-24/h4-12H,13H2,1-3H3,(H,33,36,39)(H2,34,35,40)
• InChIKey: WXAROMCWDXHAFS-UHFFFAOYSA-N
• XLogP: 5.88
• TPSA: 132.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.52
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[3-tert-butyl-1-(5-fluoro-3-pyridinyl)pyrazol-5-yl]-3-[4-[(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-8-yl)oxy]-2-(trifluoromethyl)phenyl]urea?

The IUPAC name of 1-[3-tert-butyl-1-(5-fluoro-3-pyridinyl)pyrazol-5-yl]-3-[4-[(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-8-yl)oxy]-2-(trifluoromethyl)phenyl]urea (CID 170430889) is 1-[3-tert-butyl-1-(5-fluoro-3-pyridinyl)pyrazol-5-yl]-3-[4-[(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-8-yl)oxy]-2-(trifluoromethyl)phenyl]urea.

What is the SMILES notation for 1-[3-tert-butyl-1-(5-fluoro-3-pyridinyl)pyrazol-5-yl]-3-[4-[(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-8-yl)oxy]-2-(trifluoromethyl)phenyl]urea?

The canonical SMILES for 1-[3-tert-butyl-1-(5-fluoro-3-pyridinyl)pyrazol-5-yl]-3-[4-[(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-8-yl)oxy]-2-(trifluoromethyl)phenyl]urea is CC(C)(C)c1cc(NC(=O)Nc2ccc(Oc3ccnc4c3OCC(=O)N4)cc2C(F)(F)F)n(-c2cncc(F)c2)n1.

What is the InChIKey of 1-[3-tert-butyl-1-(5-fluoro-3-pyridinyl)pyrazol-5-yl]-3-[4-[(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-8-yl)oxy]-2-(trifluoromethyl)phenyl]urea?

The InChIKey is WXAROMCWDXHAFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F4N7O4/c1-26(2,3)20-10-21(38(37-20)15-8-14(28)11-32-12-15)35-25(40)34-18-5-4-16(9-17(18)27(29,30)31)42-19-6-7-33-24-23(19)41-13-22(39)36-24/h4-12H,13H2,1-3H3,(H,33,36,39)(H2,34,35,40).

What are the key properties of 1-[3-tert-butyl-1-(5-fluoro-3-pyridinyl)pyrazol-5-yl]-3-[4-[(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-8-yl)oxy]-2-(trifluoromethyl)phenyl]urea?

1-[3-tert-butyl-1-(5-fluoro-3-pyridinyl)pyrazol-5-yl]-3-[4-[(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-8-yl)oxy]-2-(trifluoromethyl)phenyl]urea has a molecular weight of 585.52 g/mol, XLogP of 5.88, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-tert-butyl-1-(5-fluoro-3-pyridinyl)pyrazol-5-yl]-3-[4-[(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-8-yl)oxy]-2-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 170430889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).