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

C27H17F7N8O2 — CID 90371623

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

1-[2-[4-(2-amino-5-fluoro-3-pyridinyl)phenoxy]pyrimidin-5-yl]-3-[5-(trifluoromethyl)-2-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]urea (PubChem CID 90371623) has the molecular formula C27H17F7N8O2 and a molecular weight of 618.47 g/mol. Its IUPAC name is 1-[2-[4-(2-amino-5-fluoro-3-pyridinyl)phenoxy]pyrimidin-5-yl]-3-[5-(trifluoromethyl)-2-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]urea.

Molecular Properties

• Compound Name: 1-[2-[4-(2-amino-5-fluoro-3-pyridinyl)phenoxy]pyrimidin-5-yl]-3-[5-(trifluoromethyl)-2-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]urea
• PubChem CID: 90371623
• Molecular Formula: C27H17F7N8O2
• Molecular Weight: 618.47 g/mol
• Exact Mass: 618.14
• IUPAC Name: 1-[2-[4-(2-amino-5-fluoro-3-pyridinyl)phenoxy]pyrimidin-5-yl]-3-[5-(trifluoromethyl)-2-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]urea
• SMILES: Nc1ncc(F)cc1-c1ccc(Oc2ncc(NC(=O)Nc3cc(C(F)(F)F)ccc3-n3ccc(C(F)(F)F)n3)cn2)cc1
• InChI: InChI=1S/C27H17F7N8O2/c28-16-10-19(23(35)36-11-16)14-1-4-18(5-2-14)44-25-37-12-17(13-38-25)39-24(43)40-20-9-15(26(29,30)31)3-6-21(20)42-8-7-22(41-42)27(32,33)34/h1-13H,(H2,35,36)(H2,39,40,43)
• InChIKey: XWSUKXDWMZWJET-UHFFFAOYSA-N
• XLogP: 6.92
• TPSA: 132.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.47
LogP ≤ 5	6.92
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-[5-(trifluoromethyl)-2-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]urea?

The IUPAC name of 1-[2-[4-(2-amino-5-fluoro-3-pyridinyl)phenoxy]pyrimidin-5-yl]-3-[5-(trifluoromethyl)-2-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]urea (CID 90371623) is 1-[2-[4-(2-amino-5-fluoro-3-pyridinyl)phenoxy]pyrimidin-5-yl]-3-[5-(trifluoromethyl)-2-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]urea.

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

The canonical SMILES for 1-[2-[4-(2-amino-5-fluoro-3-pyridinyl)phenoxy]pyrimidin-5-yl]-3-[5-(trifluoromethyl)-2-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]urea is Nc1ncc(F)cc1-c1ccc(Oc2ncc(NC(=O)Nc3cc(C(F)(F)F)ccc3-n3ccc(C(F)(F)F)n3)cn2)cc1.

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

The InChIKey is XWSUKXDWMZWJET-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H17F7N8O2/c28-16-10-19(23(35)36-11-16)14-1-4-18(5-2-14)44-25-37-12-17(13-38-25)39-24(43)40-20-9-15(26(29,30)31)3-6-21(20)42-8-7-22(41-42)27(32,33)34/h1-13H,(H2,35,36)(H2,39,40,43).

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

1-[2-[4-(2-amino-5-fluoro-3-pyridinyl)phenoxy]pyrimidin-5-yl]-3-[5-(trifluoromethyl)-2-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]urea has a molecular weight of 618.47 g/mol, XLogP of 6.92, 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-[5-(trifluoromethyl)-2-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]urea is sourced from PubChem (CID 90371623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).