4-[3-fluoro-5-(2-methylpyrazol-3-yl)phenyl]-N-[4-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]phenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid

C25H17F7N8O2 — CID 117078200

About 4-[3-fluoro-5-(2-methylpyrazol-3-yl)phenyl]-N-[4-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]phenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid

4-[3-fluoro-5-(2-methylpyrazol-3-yl)phenyl]-N-[4-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]phenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid (PubChem CID 117078200) has the molecular formula C25H17F7N8O2 and a molecular weight of 594.45 g/mol. Its IUPAC name is 4-[3-fluoro-5-(2-methylpyrazol-3-yl)phenyl]-N-[4-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]phenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 4-[3-fluoro-5-(2-methylpyrazol-3-yl)phenyl]-N-[4-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]phenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid
• PubChem CID: 117078200
• Molecular Formula: C25H17F7N8O2
• Molecular Weight: 594.45 g/mol
• Exact Mass: 594.14
• IUPAC Name: 4-[3-fluoro-5-(2-methylpyrazol-3-yl)phenyl]-N-[4-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]phenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid
• SMILES: Cn1nccc1-c1cc(F)cc(-c2ccnc(Nc3ccc(-n4cnc(C(F)(F)F)n4)cc3)n2)c1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C23H16F4N8.C2HF3O2/c1-34-20(7-9-30-34)15-10-14(11-16(24)12-15)19-6-8-28-22(32-19)31-17-2-4-18(5-3-17)35-13-29-21(33-35)23(25,26)27;3-2(4,5)1(6)7/h2-13H,1H3,(H,28,31,32);(H,6,7)
• InChIKey: LFCWYUASLPAZJF-UHFFFAOYSA-N
• XLogP: 5.66
• TPSA: 123.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.45
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-[3-fluoro-5-(2-methylpyrazol-3-yl)phenyl]-N-[4-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]phenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid?

The IUPAC name of 4-[3-fluoro-5-(2-methylpyrazol-3-yl)phenyl]-N-[4-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]phenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid (CID 117078200) is 4-[3-fluoro-5-(2-methylpyrazol-3-yl)phenyl]-N-[4-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]phenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 4-[3-fluoro-5-(2-methylpyrazol-3-yl)phenyl]-N-[4-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]phenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid?

The canonical SMILES for 4-[3-fluoro-5-(2-methylpyrazol-3-yl)phenyl]-N-[4-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]phenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid is Cn1nccc1-c1cc(F)cc(-c2ccnc(Nc3ccc(-n4cnc(C(F)(F)F)n4)cc3)n2)c1.O=C(O)C(F)(F)F.

What is the InChIKey of 4-[3-fluoro-5-(2-methylpyrazol-3-yl)phenyl]-N-[4-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]phenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid?

The InChIKey is LFCWYUASLPAZJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16F4N8.C2HF3O2/c1-34-20(7-9-30-34)15-10-14(11-16(24)12-15)19-6-8-28-22(32-19)31-17-2-4-18(5-3-17)35-13-29-21(33-35)23(25,26)27;3-2(4,5)1(6)7/h2-13H,1H3,(H,28,31,32);(H,6,7).

What are the key properties of 4-[3-fluoro-5-(2-methylpyrazol-3-yl)phenyl]-N-[4-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]phenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid?

4-[3-fluoro-5-(2-methylpyrazol-3-yl)phenyl]-N-[4-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]phenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid has a molecular weight of 594.45 g/mol, XLogP of 5.66, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-fluoro-5-(2-methylpyrazol-3-yl)phenyl]-N-[4-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]phenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 117078200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).