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

C24H18F4N6O4S — CID 118596889

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

1-[2-[4-[2-amino-5-(trifluoromethyl)-3-pyridinyl]phenoxy]pyrimidin-5-yl]-3-(5-fluoro-2-methylsulfonylphenyl)urea (PubChem CID 118596889) has the molecular formula C24H18F4N6O4S and a molecular weight of 562.51 g/mol. Its IUPAC name is 1-[2-[4-[2-amino-5-(trifluoromethyl)-3-pyridinyl]phenoxy]pyrimidin-5-yl]-3-(5-fluoro-2-methylsulfonylphenyl)urea.

Molecular Properties

• Compound Name: 1-[2-[4-[2-amino-5-(trifluoromethyl)-3-pyridinyl]phenoxy]pyrimidin-5-yl]-3-(5-fluoro-2-methylsulfonylphenyl)urea
• PubChem CID: 118596889
• Molecular Formula: C24H18F4N6O4S
• Molecular Weight: 562.51 g/mol
• Exact Mass: 562.10
• IUPAC Name: 1-[2-[4-[2-amino-5-(trifluoromethyl)-3-pyridinyl]phenoxy]pyrimidin-5-yl]-3-(5-fluoro-2-methylsulfonylphenyl)urea
• SMILES: CS(=O)(=O)c1ccc(F)cc1NC(=O)Nc1cnc(Oc2ccc(-c3cc(C(F)(F)F)cnc3N)cc2)nc1
• InChI: InChI=1S/C24H18F4N6O4S/c1-39(36,37)20-7-4-15(25)9-19(20)34-22(35)33-16-11-31-23(32-12-16)38-17-5-2-13(3-6-17)18-8-14(24(26,27)28)10-30-21(18)29/h2-12H,1H3,(H2,29,30)(H2,33,34,35)
• InChIKey: YZSBNZYETUZFQU-UHFFFAOYSA-N
• XLogP: 5.12
• TPSA: 149.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.51
LogP ≤ 5	5.12
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-(trifluoromethyl)-3-pyridinyl]phenoxy]pyrimidin-5-yl]-3-(5-fluoro-2-methylsulfonylphenyl)urea?

The IUPAC name of 1-[2-[4-[2-amino-5-(trifluoromethyl)-3-pyridinyl]phenoxy]pyrimidin-5-yl]-3-(5-fluoro-2-methylsulfonylphenyl)urea (CID 118596889) is 1-[2-[4-[2-amino-5-(trifluoromethyl)-3-pyridinyl]phenoxy]pyrimidin-5-yl]-3-(5-fluoro-2-methylsulfonylphenyl)urea.

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

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

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

The InChIKey is YZSBNZYETUZFQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F4N6O4S/c1-39(36,37)20-7-4-15(25)9-19(20)34-22(35)33-16-11-31-23(32-12-16)38-17-5-2-13(3-6-17)18-8-14(24(26,27)28)10-30-21(18)29/h2-12H,1H3,(H2,29,30)(H2,33,34,35).

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

1-[2-[4-[2-amino-5-(trifluoromethyl)-3-pyridinyl]phenoxy]pyrimidin-5-yl]-3-(5-fluoro-2-methylsulfonylphenyl)urea has a molecular weight of 562.51 g/mol, XLogP of 5.12, 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-(trifluoromethyl)-3-pyridinyl]phenoxy]pyrimidin-5-yl]-3-(5-fluoro-2-methylsulfonylphenyl)urea is sourced from PubChem (CID 118596889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).