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

C25H17F4N9O2 — CID 78321644

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

1-[2-[4-(2-amino-5-fluoro-3-pyridinyl)phenoxy]pyrimidin-5-yl]-3-[2-(triazol-1-yl)-5-(trifluoromethyl)phenyl]urea (PubChem CID 78321644) has the molecular formula C25H17F4N9O2 and a molecular weight of 551.46 g/mol. Its IUPAC name is 1-[2-[4-(2-amino-5-fluoro-3-pyridinyl)phenoxy]pyrimidin-5-yl]-3-[2-(triazol-1-yl)-5-(trifluoromethyl)phenyl]urea.

Molecular Properties

• Compound Name: 1-[2-[4-(2-amino-5-fluoro-3-pyridinyl)phenoxy]pyrimidin-5-yl]-3-[2-(triazol-1-yl)-5-(trifluoromethyl)phenyl]urea
• PubChem CID: 78321644
• Molecular Formula: C25H17F4N9O2
• Molecular Weight: 551.46 g/mol
• Exact Mass: 551.14
• IUPAC Name: 1-[2-[4-(2-amino-5-fluoro-3-pyridinyl)phenoxy]pyrimidin-5-yl]-3-[2-(triazol-1-yl)-5-(trifluoromethyl)phenyl]urea
• SMILES: Nc1ncc(F)cc1-c1ccc(Oc2ncc(NC(=O)Nc3cc(C(F)(F)F)ccc3-n3ccnn3)cn2)cc1
• InChI: InChI=1S/C25H17F4N9O2/c26-16-10-19(22(30)31-11-16)14-1-4-18(5-2-14)40-24-32-12-17(13-33-24)35-23(39)36-20-9-15(25(27,28)29)3-6-21(20)38-8-7-34-37-38/h1-13H,(H2,30,31)(H2,35,36,39)
• InChIKey: KPRQEZRLCSHEDZ-UHFFFAOYSA-N
• XLogP: 5.30
• TPSA: 145.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.46
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 1-[2-[4-(2-amino-5-fluoro-3-pyridinyl)phenoxy]pyrimidin-5-yl]-3-[2-(triazol-1-yl)-5-(trifluoromethyl)phenyl]urea (CID 78321644) is 1-[2-[4-(2-amino-5-fluoro-3-pyridinyl)phenoxy]pyrimidin-5-yl]-3-[2-(triazol-1-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-(triazol-1-yl)-5-(trifluoromethyl)phenyl]urea?

The canonical SMILES for 1-[2-[4-(2-amino-5-fluoro-3-pyridinyl)phenoxy]pyrimidin-5-yl]-3-[2-(triazol-1-yl)-5-(trifluoromethyl)phenyl]urea is Nc1ncc(F)cc1-c1ccc(Oc2ncc(NC(=O)Nc3cc(C(F)(F)F)ccc3-n3ccnn3)cn2)cc1.

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

The InChIKey is KPRQEZRLCSHEDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17F4N9O2/c26-16-10-19(22(30)31-11-16)14-1-4-18(5-2-14)40-24-32-12-17(13-33-24)35-23(39)36-20-9-15(25(27,28)29)3-6-21(20)38-8-7-34-37-38/h1-13H,(H2,30,31)(H2,35,36,39).

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

1-[2-[4-(2-amino-5-fluoro-3-pyridinyl)phenoxy]pyrimidin-5-yl]-3-[2-(triazol-1-yl)-5-(trifluoromethyl)phenyl]urea has a molecular weight of 551.46 g/mol, XLogP of 5.30, 6 rotatable bonds, 3 hydrogen bond donors, and 9 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-(triazol-1-yl)-5-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 78321644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).