4-(5-amino-3-phenylpyrazol-1-yl)-6-pyridin-2-yl-1,3,5-triazin-2-amine;octakis(2,2,2-trifluoroacetic acid)

C33H22F24N8O16 — CID 91800584

About 4-(5-amino-3-phenylpyrazol-1-yl)-6-pyridin-2-yl-1,3,5-triazin-2-amine;octakis(2,2,2-trifluoroacetic acid)

4-(5-amino-3-phenylpyrazol-1-yl)-6-pyridin-2-yl-1,3,5-triazin-2-amine;octakis(2,2,2-trifluoroacetic acid) (PubChem CID 91800584) has the molecular formula C33H22F24N8O16 and a molecular weight of 1242.53 g/mol. Its IUPAC name is 4-(5-amino-3-phenylpyrazol-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-phenylpyrazol-1-yl)-6-pyridin-2-yl-1,3,5-triazin-2-amine;octakis(2,2,2-trifluoroacetic acid)
• PubChem CID: 91800584
• Molecular Formula: C33H22F24N8O16
• Molecular Weight: 1242.53 g/mol
• Exact Mass: 1242.08
• IUPAC Name: 4-(5-amino-3-phenylpyrazol-1-yl)-6-pyridin-2-yl-1,3,5-triazin-2-amine;octakis(2,2,2-trifluoroacetic acid)
• SMILES: Nc1nc(-c2ccccn2)nc(-n2nc(-c3ccccc3)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/C17H14N8.8C2HF3O2/c18-14-10-13(11-6-2-1-3-7-11)24-25(14)17-22-15(21-16(19)23-17)12-8-4-5-9-20-12;8*3-2(4,5)1(6)7/h1-10H,18H2,(H2,19,21,22,23);8*(H,6,7)
• InChIKey: GGVAUTHQUPENHT-UHFFFAOYSA-N
• XLogP: 7.02
• TPSA: 419.82 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 16
• Rotatable Bonds: 3
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1242.53
LogP ≤ 5	7.02
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of 4-(5-amino-3-phenylpyrazol-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-phenylpyrazol-1-yl)-6-pyridin-2-yl-1,3,5-triazin-2-amine;octakis(2,2,2-trifluoroacetic acid) (CID 91800584) is 4-(5-amino-3-phenylpyrazol-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-phenylpyrazol-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-phenylpyrazol-1-yl)-6-pyridin-2-yl-1,3,5-triazin-2-amine;octakis(2,2,2-trifluoroacetic acid) is Nc1nc(-c2ccccn2)nc(-n2nc(-c3ccccc3)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-phenylpyrazol-1-yl)-6-pyridin-2-yl-1,3,5-triazin-2-amine;octakis(2,2,2-trifluoroacetic acid)?

The InChIKey is GGVAUTHQUPENHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N8.8C2HF3O2/c18-14-10-13(11-6-2-1-3-7-11)24-25(14)17-22-15(21-16(19)23-17)12-8-4-5-9-20-12;8*3-2(4,5)1(6)7/h1-10H,18H2,(H2,19,21,22,23);8*(H,6,7).

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

4-(5-amino-3-phenylpyrazol-1-yl)-6-pyridin-2-yl-1,3,5-triazin-2-amine;octakis(2,2,2-trifluoroacetic acid) has a molecular weight of 1242.53 g/mol, XLogP of 7.02, 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-phenylpyrazol-1-yl)-6-pyridin-2-yl-1,3,5-triazin-2-amine;octakis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 91800584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).