2-[3-[3-methyl-3-(propan-2-ylamino)pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(1-methylpyrazol-4-yl)phenol;2,2,2-trifluoroacetic acid

C23H28F3N7O3 — CID 139536913

About 2-[3-[3-methyl-3-(propan-2-ylamino)pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(1-methylpyrazol-4-yl)phenol;2,2,2-trifluoroacetic acid

2-[3-[3-methyl-3-(propan-2-ylamino)pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(1-methylpyrazol-4-yl)phenol;2,2,2-trifluoroacetic acid (PubChem CID 139536913) has the molecular formula C23H28F3N7O3 and a molecular weight of 507.52 g/mol. Its IUPAC name is 2-[3-[3-methyl-3-(propan-2-ylamino)pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(1-methylpyrazol-4-yl)phenol;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 2-[3-[3-methyl-3-(propan-2-ylamino)pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(1-methylpyrazol-4-yl)phenol;2,2,2-trifluoroacetic acid
• PubChem CID: 139536913
• Molecular Formula: C23H28F3N7O3
• Molecular Weight: 507.52 g/mol
• Exact Mass: 507.22
• IUPAC Name: 2-[3-[3-methyl-3-(propan-2-ylamino)pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(1-methylpyrazol-4-yl)phenol;2,2,2-trifluoroacetic acid
• SMILES: CC(C)NC1(C)CCN(c2ncc(-c3ccc(-c4cnn(C)c4)cc3O)nn2)C1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C21H27N7O.C2HF3O2/c1-14(2)24-21(3)7-8-28(13-21)20-22-11-18(25-26-20)17-6-5-15(9-19(17)29)16-10-23-27(4)12-16;3-2(4,5)1(6)7/h5-6,9-12,14,24,29H,7-8,13H2,1-4H3;(H,6,7)
• InChIKey: ZZAAWCWMPOPAQB-UHFFFAOYSA-N
• XLogP: 3.24
• TPSA: 129.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.52
LogP ≤ 5	3.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-methyl-3-(propan-2-ylamino)pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(1-methylpyrazol-4-yl)phenol;2,2,2-trifluoroacetic acid?

The IUPAC name of 2-[3-[3-methyl-3-(propan-2-ylamino)pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(1-methylpyrazol-4-yl)phenol;2,2,2-trifluoroacetic acid (CID 139536913) is 2-[3-[3-methyl-3-(propan-2-ylamino)pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(1-methylpyrazol-4-yl)phenol;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 2-[3-[3-methyl-3-(propan-2-ylamino)pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(1-methylpyrazol-4-yl)phenol;2,2,2-trifluoroacetic acid?

The canonical SMILES for 2-[3-[3-methyl-3-(propan-2-ylamino)pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(1-methylpyrazol-4-yl)phenol;2,2,2-trifluoroacetic acid is CC(C)NC1(C)CCN(c2ncc(-c3ccc(-c4cnn(C)c4)cc3O)nn2)C1.O=C(O)C(F)(F)F.

What is the InChIKey of 2-[3-[3-methyl-3-(propan-2-ylamino)pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(1-methylpyrazol-4-yl)phenol;2,2,2-trifluoroacetic acid?

The InChIKey is ZZAAWCWMPOPAQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N7O.C2HF3O2/c1-14(2)24-21(3)7-8-28(13-21)20-22-11-18(25-26-20)17-6-5-15(9-19(17)29)16-10-23-27(4)12-16;3-2(4,5)1(6)7/h5-6,9-12,14,24,29H,7-8,13H2,1-4H3;(H,6,7).

What are the key properties of 2-[3-[3-methyl-3-(propan-2-ylamino)pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(1-methylpyrazol-4-yl)phenol;2,2,2-trifluoroacetic acid?

2-[3-[3-methyl-3-(propan-2-ylamino)pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(1-methylpyrazol-4-yl)phenol;2,2,2-trifluoroacetic acid has a molecular weight of 507.52 g/mol, XLogP of 3.24, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[3-methyl-3-(propan-2-ylamino)pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(1-methylpyrazol-4-yl)phenol;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 139536913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).