N-(3-cyano-1-methylpyrazol-4-yl)-2-(3,8-diazabicyclo[3.2.1]octan-8-yl)pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide;2,2,2-trifluoroacetic acid

C20H20F3N9O3 — CID 134263714

About N-(3-cyano-1-methylpyrazol-4-yl)-2-(3,8-diazabicyclo[3.2.1]octan-8-yl)pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide;2,2,2-trifluoroacetic acid

N-(3-cyano-1-methylpyrazol-4-yl)-2-(3,8-diazabicyclo[3.2.1]octan-8-yl)pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 134263714) has the molecular formula C20H20F3N9O3 and a molecular weight of 491.43 g/mol. Its IUPAC name is N-(3-cyano-1-methylpyrazol-4-yl)-2-(3,8-diazabicyclo[3.2.1]octan-8-yl)pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: N-(3-cyano-1-methylpyrazol-4-yl)-2-(3,8-diazabicyclo[3.2.1]octan-8-yl)pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide;2,2,2-trifluoroacetic acid
• PubChem CID: 134263714
• Molecular Formula: C20H20F3N9O3
• Molecular Weight: 491.43 g/mol
• Exact Mass: 491.16
• IUPAC Name: N-(3-cyano-1-methylpyrazol-4-yl)-2-(3,8-diazabicyclo[3.2.1]octan-8-yl)pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide;2,2,2-trifluoroacetic acid
• SMILES: Cn1cc(NC(=O)c2ccc3cnc(N4C5CCC4CNC5)nn23)c(C#N)n1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C18H19N9O.C2HF3O2/c1-25-10-15(14(6-19)23-25)22-17(28)16-5-4-13-9-21-18(24-27(13)16)26-11-2-3-12(26)8-20-7-11;3-2(4,5)1(6)7/h4-5,9-12,20H,2-3,7-8H2,1H3,(H,22,28);(H,6,7)
• InChIKey: GDFCIQYPLOGNQD-UHFFFAOYSA-N
• XLogP: 1.16
• TPSA: 153.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	491.43
LogP ≤ 5	1.16
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-(3-cyano-1-methylpyrazol-4-yl)-2-(3,8-diazabicyclo[3.2.1]octan-8-yl)pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide;2,2,2-trifluoroacetic acid?

The IUPAC name of N-(3-cyano-1-methylpyrazol-4-yl)-2-(3,8-diazabicyclo[3.2.1]octan-8-yl)pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide;2,2,2-trifluoroacetic acid (CID 134263714) is N-(3-cyano-1-methylpyrazol-4-yl)-2-(3,8-diazabicyclo[3.2.1]octan-8-yl)pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for N-(3-cyano-1-methylpyrazol-4-yl)-2-(3,8-diazabicyclo[3.2.1]octan-8-yl)pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for N-(3-cyano-1-methylpyrazol-4-yl)-2-(3,8-diazabicyclo[3.2.1]octan-8-yl)pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide;2,2,2-trifluoroacetic acid is Cn1cc(NC(=O)c2ccc3cnc(N4C5CCC4CNC5)nn23)c(C#N)n1.O=C(O)C(F)(F)F.

What is the InChIKey of N-(3-cyano-1-methylpyrazol-4-yl)-2-(3,8-diazabicyclo[3.2.1]octan-8-yl)pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide;2,2,2-trifluoroacetic acid?

The InChIKey is GDFCIQYPLOGNQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N9O.C2HF3O2/c1-25-10-15(14(6-19)23-25)22-17(28)16-5-4-13-9-21-18(24-27(13)16)26-11-2-3-12(26)8-20-7-11;3-2(4,5)1(6)7/h4-5,9-12,20H,2-3,7-8H2,1H3,(H,22,28);(H,6,7).

What are the key properties of N-(3-cyano-1-methylpyrazol-4-yl)-2-(3,8-diazabicyclo[3.2.1]octan-8-yl)pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide;2,2,2-trifluoroacetic acid?

N-(3-cyano-1-methylpyrazol-4-yl)-2-(3,8-diazabicyclo[3.2.1]octan-8-yl)pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 491.43 g/mol, XLogP of 1.16, 3 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-cyano-1-methylpyrazol-4-yl)-2-(3,8-diazabicyclo[3.2.1]octan-8-yl)pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 134263714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).