1-[6-[4-(2-amino-5-fluoro-3-pyridinyl)phenoxy]-3-pyridinyl]-3-[2-chloro-4-(trifluoromethyl)phenyl]urea

C24H16ClF4N5O2 — CID 118596886

About 1-[6-[4-(2-amino-5-fluoro-3-pyridinyl)phenoxy]-3-pyridinyl]-3-[2-chloro-4-(trifluoromethyl)phenyl]urea

1-[6-[4-(2-amino-5-fluoro-3-pyridinyl)phenoxy]-3-pyridinyl]-3-[2-chloro-4-(trifluoromethyl)phenyl]urea (PubChem CID 118596886) has the molecular formula C24H16ClF4N5O2 and a molecular weight of 517.87 g/mol. Its IUPAC name is 1-[6-[4-(2-amino-5-fluoro-3-pyridinyl)phenoxy]-3-pyridinyl]-3-[2-chloro-4-(trifluoromethyl)phenyl]urea.

Molecular Properties

• Compound Name: 1-[6-[4-(2-amino-5-fluoro-3-pyridinyl)phenoxy]-3-pyridinyl]-3-[2-chloro-4-(trifluoromethyl)phenyl]urea
• PubChem CID: 118596886
• Molecular Formula: C24H16ClF4N5O2
• Molecular Weight: 517.87 g/mol
• Exact Mass: 517.09
• IUPAC Name: 1-[6-[4-(2-amino-5-fluoro-3-pyridinyl)phenoxy]-3-pyridinyl]-3-[2-chloro-4-(trifluoromethyl)phenyl]urea
• SMILES: Nc1ncc(F)cc1-c1ccc(Oc2ccc(NC(=O)Nc3ccc(C(F)(F)F)cc3Cl)cn2)cc1
• InChI: InChI=1S/C24H16ClF4N5O2/c25-19-9-14(24(27,28)29)3-7-20(19)34-23(35)33-16-4-8-21(31-12-16)36-17-5-1-13(2-6-17)18-10-15(26)11-32-22(18)30/h1-12H,(H2,30,32)(H2,33,34,35)
• InChIKey: ATCUUWNVCCCONR-UHFFFAOYSA-N
• XLogP: 6.97
• TPSA: 102.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.87
LogP ≤ 5	6.97
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[6-[4-(2-amino-5-fluoro-3-pyridinyl)phenoxy]-3-pyridinyl]-3-[2-chloro-4-(trifluoromethyl)phenyl]urea?

The IUPAC name of 1-[6-[4-(2-amino-5-fluoro-3-pyridinyl)phenoxy]-3-pyridinyl]-3-[2-chloro-4-(trifluoromethyl)phenyl]urea (CID 118596886) is 1-[6-[4-(2-amino-5-fluoro-3-pyridinyl)phenoxy]-3-pyridinyl]-3-[2-chloro-4-(trifluoromethyl)phenyl]urea.

What is the SMILES notation for 1-[6-[4-(2-amino-5-fluoro-3-pyridinyl)phenoxy]-3-pyridinyl]-3-[2-chloro-4-(trifluoromethyl)phenyl]urea?

The canonical SMILES for 1-[6-[4-(2-amino-5-fluoro-3-pyridinyl)phenoxy]-3-pyridinyl]-3-[2-chloro-4-(trifluoromethyl)phenyl]urea is Nc1ncc(F)cc1-c1ccc(Oc2ccc(NC(=O)Nc3ccc(C(F)(F)F)cc3Cl)cn2)cc1.

What is the InChIKey of 1-[6-[4-(2-amino-5-fluoro-3-pyridinyl)phenoxy]-3-pyridinyl]-3-[2-chloro-4-(trifluoromethyl)phenyl]urea?

The InChIKey is ATCUUWNVCCCONR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16ClF4N5O2/c25-19-9-14(24(27,28)29)3-7-20(19)34-23(35)33-16-4-8-21(31-12-16)36-17-5-1-13(2-6-17)18-10-15(26)11-32-22(18)30/h1-12H,(H2,30,32)(H2,33,34,35).

What are the key properties of 1-[6-[4-(2-amino-5-fluoro-3-pyridinyl)phenoxy]-3-pyridinyl]-3-[2-chloro-4-(trifluoromethyl)phenyl]urea?

1-[6-[4-(2-amino-5-fluoro-3-pyridinyl)phenoxy]-3-pyridinyl]-3-[2-chloro-4-(trifluoromethyl)phenyl]urea has a molecular weight of 517.87 g/mol, XLogP of 6.97, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-[4-(2-amino-5-fluoro-3-pyridinyl)phenoxy]-3-pyridinyl]-3-[2-chloro-4-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 118596886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).