4-[5-amino-3-[3-(trifluoromethyl)phenyl]pyrazol-1-yl]-6-pyridin-2-yl-1,3,5-triazin-2-amine;octakis(2,2,2-trifluoroacetic acid)

C34H21F27N8O16 — CID 91800516

About 4-[5-amino-3-[3-(trifluoromethyl)phenyl]pyrazol-1-yl]-6-pyridin-2-yl-1,3,5-triazin-2-amine;octakis(2,2,2-trifluoroacetic acid)

4-[5-amino-3-[3-(trifluoromethyl)phenyl]pyrazol-1-yl]-6-pyridin-2-yl-1,3,5-triazin-2-amine;octakis(2,2,2-trifluoroacetic acid) (PubChem CID 91800516) has the molecular formula C34H21F27N8O16 and a molecular weight of 1310.53 g/mol. Its IUPAC name is 4-[5-amino-3-[3-(trifluoromethyl)phenyl]pyrazol-1-yl]-6-pyridin-2-yl-1,3,5-triazin-2-amine;octakis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 4-[5-amino-3-[3-(trifluoromethyl)phenyl]pyrazol-1-yl]-6-pyridin-2-yl-1,3,5-triazin-2-amine;octakis(2,2,2-trifluoroacetic acid)
• PubChem CID: 91800516
• Molecular Formula: C34H21F27N8O16
• Molecular Weight: 1310.53 g/mol
• Exact Mass: 1310.06
• IUPAC Name: 4-[5-amino-3-[3-(trifluoromethyl)phenyl]pyrazol-1-yl]-6-pyridin-2-yl-1,3,5-triazin-2-amine;octakis(2,2,2-trifluoroacetic acid)
• SMILES: Nc1nc(-c2ccccn2)nc(-n2nc(-c3cccc(C(F)(F)F)c3)cc2N)n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C18H13F3N8.8C2HF3O2/c19-18(20,21)11-5-3-4-10(8-11)13-9-14(22)29(28-13)17-26-15(25-16(23)27-17)12-6-1-2-7-24-12;8*3-2(4,5)1(6)7/h1-9H,22H2,(H2,23,25,26,27);8*(H,6,7)
• InChIKey: AMERVSKVPGHSEK-UHFFFAOYSA-N
• XLogP: 8.04
• TPSA: 419.82 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 16
• Rotatable Bonds: 3
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1310.53
LogP ≤ 5	8.04
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of 4-[5-amino-3-[3-(trifluoromethyl)phenyl]pyrazol-1-yl]-6-pyridin-2-yl-1,3,5-triazin-2-amine;octakis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 4-[5-amino-3-[3-(trifluoromethyl)phenyl]pyrazol-1-yl]-6-pyridin-2-yl-1,3,5-triazin-2-amine;octakis(2,2,2-trifluoroacetic acid) (CID 91800516) is 4-[5-amino-3-[3-(trifluoromethyl)phenyl]pyrazol-1-yl]-6-pyridin-2-yl-1,3,5-triazin-2-amine;octakis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 4-[5-amino-3-[3-(trifluoromethyl)phenyl]pyrazol-1-yl]-6-pyridin-2-yl-1,3,5-triazin-2-amine;octakis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 4-[5-amino-3-[3-(trifluoromethyl)phenyl]pyrazol-1-yl]-6-pyridin-2-yl-1,3,5-triazin-2-amine;octakis(2,2,2-trifluoroacetic acid) is Nc1nc(-c2ccccn2)nc(-n2nc(-c3cccc(C(F)(F)F)c3)cc2N)n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of 4-[5-amino-3-[3-(trifluoromethyl)phenyl]pyrazol-1-yl]-6-pyridin-2-yl-1,3,5-triazin-2-amine;octakis(2,2,2-trifluoroacetic acid)?

The InChIKey is AMERVSKVPGHSEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F3N8.8C2HF3O2/c19-18(20,21)11-5-3-4-10(8-11)13-9-14(22)29(28-13)17-26-15(25-16(23)27-17)12-6-1-2-7-24-12;8*3-2(4,5)1(6)7/h1-9H,22H2,(H2,23,25,26,27);8*(H,6,7).

What are the key properties of 4-[5-amino-3-[3-(trifluoromethyl)phenyl]pyrazol-1-yl]-6-pyridin-2-yl-1,3,5-triazin-2-amine;octakis(2,2,2-trifluoroacetic acid)?

4-[5-amino-3-[3-(trifluoromethyl)phenyl]pyrazol-1-yl]-6-pyridin-2-yl-1,3,5-triazin-2-amine;octakis(2,2,2-trifluoroacetic acid) has a molecular weight of 1310.53 g/mol, XLogP of 8.04, 3 rotatable bonds, 10 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-amino-3-[3-(trifluoromethyl)phenyl]pyrazol-1-yl]-6-pyridin-2-yl-1,3,5-triazin-2-amine;octakis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 91800516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).