2-(3,6-diazabicyclo[3.2.1]octan-3-yl)-N-[3-(difluoromethyl)-1-methylpyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide;2,2,2-trifluoroacetic acid

C20H21F5N8O3 — CID 134263736

About 2-(3,6-diazabicyclo[3.2.1]octan-3-yl)-N-[3-(difluoromethyl)-1-methylpyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide;2,2,2-trifluoroacetic acid

2-(3,6-diazabicyclo[3.2.1]octan-3-yl)-N-[3-(difluoromethyl)-1-methylpyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 134263736) has the molecular formula C20H21F5N8O3 and a molecular weight of 516.43 g/mol. Its IUPAC name is 2-(3,6-diazabicyclo[3.2.1]octan-3-yl)-N-[3-(difluoromethyl)-1-methylpyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 2-(3,6-diazabicyclo[3.2.1]octan-3-yl)-N-[3-(difluoromethyl)-1-methylpyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide;2,2,2-trifluoroacetic acid
• PubChem CID: 134263736
• Molecular Formula: C20H21F5N8O3
• Molecular Weight: 516.43 g/mol
• Exact Mass: 516.17
• IUPAC Name: 2-(3,6-diazabicyclo[3.2.1]octan-3-yl)-N-[3-(difluoromethyl)-1-methylpyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide;2,2,2-trifluoroacetic acid
• SMILES: Cn1cc(NC(=O)c2ccc3cnc(N4CC5CNC(C5)C4)nn23)c(C(F)F)n1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C18H20F2N8O.C2HF3O2/c1-26-9-13(15(24-26)16(19)20)23-17(29)14-3-2-12-6-22-18(25-28(12)14)27-7-10-4-11(8-27)21-5-10;3-2(4,5)1(6)7/h2-3,6,9-11,16,21H,4-5,7-8H2,1H3,(H,23,29);(H,6,7)
• InChIKey: KBCCYALVXZKMJU-UHFFFAOYSA-N
• XLogP: 2.08
• TPSA: 129.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.43
LogP ≤ 5	2.08
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-(3,6-diazabicyclo[3.2.1]octan-3-yl)-N-[3-(difluoromethyl)-1-methylpyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide;2,2,2-trifluoroacetic acid?

The IUPAC name of 2-(3,6-diazabicyclo[3.2.1]octan-3-yl)-N-[3-(difluoromethyl)-1-methylpyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide;2,2,2-trifluoroacetic acid (CID 134263736) is 2-(3,6-diazabicyclo[3.2.1]octan-3-yl)-N-[3-(difluoromethyl)-1-methylpyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 2-(3,6-diazabicyclo[3.2.1]octan-3-yl)-N-[3-(difluoromethyl)-1-methylpyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for 2-(3,6-diazabicyclo[3.2.1]octan-3-yl)-N-[3-(difluoromethyl)-1-methylpyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide;2,2,2-trifluoroacetic acid is Cn1cc(NC(=O)c2ccc3cnc(N4CC5CNC(C5)C4)nn23)c(C(F)F)n1.O=C(O)C(F)(F)F.

What is the InChIKey of 2-(3,6-diazabicyclo[3.2.1]octan-3-yl)-N-[3-(difluoromethyl)-1-methylpyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide;2,2,2-trifluoroacetic acid?

The InChIKey is KBCCYALVXZKMJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F2N8O.C2HF3O2/c1-26-9-13(15(24-26)16(19)20)23-17(29)14-3-2-12-6-22-18(25-28(12)14)27-7-10-4-11(8-27)21-5-10;3-2(4,5)1(6)7/h2-3,6,9-11,16,21H,4-5,7-8H2,1H3,(H,23,29);(H,6,7).

What are the key properties of 2-(3,6-diazabicyclo[3.2.1]octan-3-yl)-N-[3-(difluoromethyl)-1-methylpyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide;2,2,2-trifluoroacetic acid?

2-(3,6-diazabicyclo[3.2.1]octan-3-yl)-N-[3-(difluoromethyl)-1-methylpyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 516.43 g/mol, XLogP of 2.08, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3,6-diazabicyclo[3.2.1]octan-3-yl)-N-[3-(difluoromethyl)-1-methylpyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 134263736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).