[2-[1-methyl-6-(trifluoromethyl)indazol-3-yl]-5H-pyrrolo[2,3-b]pyrazin-7-yl] N-[(2R)-1-(3-cyanoazetidin-1-yl)-1-oxopropan-2-yl]carbamate

C23H19F3N8O3 — CID 126597688

About [2-[1-methyl-6-(trifluoromethyl)indazol-3-yl]-5H-pyrrolo[2,3-b]pyrazin-7-yl] N-[(2R)-1-(3-cyanoazetidin-1-yl)-1-oxopropan-2-yl]carbamate

[2-[1-methyl-6-(trifluoromethyl)indazol-3-yl]-5H-pyrrolo[2,3-b]pyrazin-7-yl] N-[(2R)-1-(3-cyanoazetidin-1-yl)-1-oxopropan-2-yl]carbamate (PubChem CID 126597688) has the molecular formula C23H19F3N8O3 and a molecular weight of 512.45 g/mol. Its IUPAC name is [2-[1-methyl-6-(trifluoromethyl)indazol-3-yl]-5H-pyrrolo[2,3-b]pyrazin-7-yl] N-[(2R)-1-(3-cyanoazetidin-1-yl)-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: [2-[1-methyl-6-(trifluoromethyl)indazol-3-yl]-5H-pyrrolo[2,3-b]pyrazin-7-yl] N-[(2R)-1-(3-cyanoazetidin-1-yl)-1-oxopropan-2-yl]carbamate
• PubChem CID: 126597688
• Molecular Formula: C23H19F3N8O3
• Molecular Weight: 512.45 g/mol
• Exact Mass: 512.15
• IUPAC Name: [2-[1-methyl-6-(trifluoromethyl)indazol-3-yl]-5H-pyrrolo[2,3-b]pyrazin-7-yl] N-[(2R)-1-(3-cyanoazetidin-1-yl)-1-oxopropan-2-yl]carbamate
• SMILES: C[C@@H](NC(=O)Oc1c[nH]c2ncc(-c3nn(C)c4cc(C(F)(F)F)ccc34)nc12)C(=O)N1CC(C#N)C1
• InChI: InChI=1S/C23H19F3N8O3/c1-11(21(35)34-9-12(6-27)10-34)30-22(36)37-17-8-29-20-19(17)31-15(7-28-20)18-14-4-3-13(23(24,25)26)5-16(14)33(2)32-18/h3-5,7-8,11-12H,9-10H2,1-2H3,(H,28,29)(H,30,36)/t11-/m1/s1
• InChIKey: MBJNUYGOZXDRND-LLVKDONJSA-N
• XLogP: 2.99
• TPSA: 141.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.45
LogP ≤ 5	2.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [2-[1-methyl-6-(trifluoromethyl)indazol-3-yl]-5H-pyrrolo[2,3-b]pyrazin-7-yl] N-[(2R)-1-(3-cyanoazetidin-1-yl)-1-oxopropan-2-yl]carbamate?

The IUPAC name of [2-[1-methyl-6-(trifluoromethyl)indazol-3-yl]-5H-pyrrolo[2,3-b]pyrazin-7-yl] N-[(2R)-1-(3-cyanoazetidin-1-yl)-1-oxopropan-2-yl]carbamate (CID 126597688) is [2-[1-methyl-6-(trifluoromethyl)indazol-3-yl]-5H-pyrrolo[2,3-b]pyrazin-7-yl] N-[(2R)-1-(3-cyanoazetidin-1-yl)-1-oxopropan-2-yl]carbamate.

What is the SMILES notation for [2-[1-methyl-6-(trifluoromethyl)indazol-3-yl]-5H-pyrrolo[2,3-b]pyrazin-7-yl] N-[(2R)-1-(3-cyanoazetidin-1-yl)-1-oxopropan-2-yl]carbamate?

The canonical SMILES for [2-[1-methyl-6-(trifluoromethyl)indazol-3-yl]-5H-pyrrolo[2,3-b]pyrazin-7-yl] N-[(2R)-1-(3-cyanoazetidin-1-yl)-1-oxopropan-2-yl]carbamate is C[C@@H](NC(=O)Oc1c[nH]c2ncc(-c3nn(C)c4cc(C(F)(F)F)ccc34)nc12)C(=O)N1CC(C#N)C1.

What is the InChIKey of [2-[1-methyl-6-(trifluoromethyl)indazol-3-yl]-5H-pyrrolo[2,3-b]pyrazin-7-yl] N-[(2R)-1-(3-cyanoazetidin-1-yl)-1-oxopropan-2-yl]carbamate?

The InChIKey is MBJNUYGOZXDRND-LLVKDONJSA-N. The full InChI is InChI=1S/C23H19F3N8O3/c1-11(21(35)34-9-12(6-27)10-34)30-22(36)37-17-8-29-20-19(17)31-15(7-28-20)18-14-4-3-13(23(24,25)26)5-16(14)33(2)32-18/h3-5,7-8,11-12H,9-10H2,1-2H3,(H,28,29)(H,30,36)/t11-/m1/s1.

What are the key properties of [2-[1-methyl-6-(trifluoromethyl)indazol-3-yl]-5H-pyrrolo[2,3-b]pyrazin-7-yl] N-[(2R)-1-(3-cyanoazetidin-1-yl)-1-oxopropan-2-yl]carbamate?

[2-[1-methyl-6-(trifluoromethyl)indazol-3-yl]-5H-pyrrolo[2,3-b]pyrazin-7-yl] N-[(2R)-1-(3-cyanoazetidin-1-yl)-1-oxopropan-2-yl]carbamate has a molecular weight of 512.45 g/mol, XLogP of 2.99, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[1-methyl-6-(trifluoromethyl)indazol-3-yl]-5H-pyrrolo[2,3-b]pyrazin-7-yl] N-[(2R)-1-(3-cyanoazetidin-1-yl)-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 126597688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).