1-[2-[4-(2-amino-5-fluoro-3-pyridinyl)phenoxy]pyrimidin-5-yl]-3-[2-(2-methylpyrazol-3-yl)-5-(trifluoromethyl)phenyl]urea

C27H20F4N8O2 — CID 118596611

About 1-[2-[4-(2-amino-5-fluoro-3-pyridinyl)phenoxy]pyrimidin-5-yl]-3-[2-(2-methylpyrazol-3-yl)-5-(trifluoromethyl)phenyl]urea

1-[2-[4-(2-amino-5-fluoro-3-pyridinyl)phenoxy]pyrimidin-5-yl]-3-[2-(2-methylpyrazol-3-yl)-5-(trifluoromethyl)phenyl]urea (PubChem CID 118596611) has the molecular formula C27H20F4N8O2 and a molecular weight of 564.50 g/mol. Its IUPAC name is 1-[2-[4-(2-amino-5-fluoro-3-pyridinyl)phenoxy]pyrimidin-5-yl]-3-[2-(2-methylpyrazol-3-yl)-5-(trifluoromethyl)phenyl]urea.

Molecular Properties

• Compound Name: 1-[2-[4-(2-amino-5-fluoro-3-pyridinyl)phenoxy]pyrimidin-5-yl]-3-[2-(2-methylpyrazol-3-yl)-5-(trifluoromethyl)phenyl]urea
• PubChem CID: 118596611
• Molecular Formula: C27H20F4N8O2
• Molecular Weight: 564.50 g/mol
• Exact Mass: 564.16
• IUPAC Name: 1-[2-[4-(2-amino-5-fluoro-3-pyridinyl)phenoxy]pyrimidin-5-yl]-3-[2-(2-methylpyrazol-3-yl)-5-(trifluoromethyl)phenyl]urea
• SMILES: Cn1nccc1-c1ccc(C(F)(F)F)cc1NC(=O)Nc1cnc(Oc2ccc(-c3cc(F)cnc3N)cc2)nc1
• InChI: InChI=1S/C27H20F4N8O2/c1-39-23(8-9-36-39)20-7-4-16(27(29,30)31)10-22(20)38-25(40)37-18-13-34-26(35-14-18)41-19-5-2-15(3-6-19)21-11-17(28)12-33-24(21)32/h2-14H,1H3,(H2,32,33)(H2,37,38,40)
• InChIKey: UOEAEKDQONQWEL-UHFFFAOYSA-N
• XLogP: 6.12
• TPSA: 132.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.50
LogP ≤ 5	6.12
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-(2-amino-5-fluoro-3-pyridinyl)phenoxy]pyrimidin-5-yl]-3-[2-(2-methylpyrazol-3-yl)-5-(trifluoromethyl)phenyl]urea?

The IUPAC name of 1-[2-[4-(2-amino-5-fluoro-3-pyridinyl)phenoxy]pyrimidin-5-yl]-3-[2-(2-methylpyrazol-3-yl)-5-(trifluoromethyl)phenyl]urea (CID 118596611) is 1-[2-[4-(2-amino-5-fluoro-3-pyridinyl)phenoxy]pyrimidin-5-yl]-3-[2-(2-methylpyrazol-3-yl)-5-(trifluoromethyl)phenyl]urea.

What is the SMILES notation for 1-[2-[4-(2-amino-5-fluoro-3-pyridinyl)phenoxy]pyrimidin-5-yl]-3-[2-(2-methylpyrazol-3-yl)-5-(trifluoromethyl)phenyl]urea?

The canonical SMILES for 1-[2-[4-(2-amino-5-fluoro-3-pyridinyl)phenoxy]pyrimidin-5-yl]-3-[2-(2-methylpyrazol-3-yl)-5-(trifluoromethyl)phenyl]urea is Cn1nccc1-c1ccc(C(F)(F)F)cc1NC(=O)Nc1cnc(Oc2ccc(-c3cc(F)cnc3N)cc2)nc1.

What is the InChIKey of 1-[2-[4-(2-amino-5-fluoro-3-pyridinyl)phenoxy]pyrimidin-5-yl]-3-[2-(2-methylpyrazol-3-yl)-5-(trifluoromethyl)phenyl]urea?

The InChIKey is UOEAEKDQONQWEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20F4N8O2/c1-39-23(8-9-36-39)20-7-4-16(27(29,30)31)10-22(20)38-25(40)37-18-13-34-26(35-14-18)41-19-5-2-15(3-6-19)21-11-17(28)12-33-24(21)32/h2-14H,1H3,(H2,32,33)(H2,37,38,40).

What are the key properties of 1-[2-[4-(2-amino-5-fluoro-3-pyridinyl)phenoxy]pyrimidin-5-yl]-3-[2-(2-methylpyrazol-3-yl)-5-(trifluoromethyl)phenyl]urea?

1-[2-[4-(2-amino-5-fluoro-3-pyridinyl)phenoxy]pyrimidin-5-yl]-3-[2-(2-methylpyrazol-3-yl)-5-(trifluoromethyl)phenyl]urea has a molecular weight of 564.50 g/mol, XLogP of 6.12, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[4-(2-amino-5-fluoro-3-pyridinyl)phenoxy]pyrimidin-5-yl]-3-[2-(2-methylpyrazol-3-yl)-5-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 118596611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).