5-fluoro-N-[6-(3-hydroxyazetidin-1-yl)-3-pyridinyl]-1-[[3-(trifluoromethoxy)phenyl]methyl]pyrrolo[2,3-b]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid

C26H20F7N5O5 — CID 87199120

About 5-fluoro-N-[6-(3-hydroxyazetidin-1-yl)-3-pyridinyl]-1-[[3-(trifluoromethoxy)phenyl]methyl]pyrrolo[2,3-b]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid

5-fluoro-N-[6-(3-hydroxyazetidin-1-yl)-3-pyridinyl]-1-[[3-(trifluoromethoxy)phenyl]methyl]pyrrolo[2,3-b]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 87199120) has the molecular formula C26H20F7N5O5 and a molecular weight of 615.46 g/mol. Its IUPAC name is 5-fluoro-N-[6-(3-hydroxyazetidin-1-yl)-3-pyridinyl]-1-[[3-(trifluoromethoxy)phenyl]methyl]pyrrolo[2,3-b]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 5-fluoro-N-[6-(3-hydroxyazetidin-1-yl)-3-pyridinyl]-1-[[3-(trifluoromethoxy)phenyl]methyl]pyrrolo[2,3-b]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid
• PubChem CID: 87199120
• Molecular Formula: C26H20F7N5O5
• Molecular Weight: 615.46 g/mol
• Exact Mass: 615.14
• IUPAC Name: 5-fluoro-N-[6-(3-hydroxyazetidin-1-yl)-3-pyridinyl]-1-[[3-(trifluoromethoxy)phenyl]methyl]pyrrolo[2,3-b]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid
• SMILES: O=C(Nc1ccc(N2CC(O)C2)nc1)c1cc2cc(F)cnc2n1Cc1cccc(OC(F)(F)F)c1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C24H19F4N5O3.C2HF3O2/c25-16-7-15-8-20(23(35)31-17-4-5-21(29-10-17)32-12-18(34)13-32)33(22(15)30-9-16)11-14-2-1-3-19(6-14)36-24(26,27)28;3-2(4,5)1(6)7/h1-10,18,34H,11-13H2,(H,31,35);(H,6,7)
• InChIKey: ZUAVXBYIGAUAIK-UHFFFAOYSA-N
• XLogP: 4.58
• TPSA: 129.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	615.46
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-N-[6-(3-hydroxyazetidin-1-yl)-3-pyridinyl]-1-[[3-(trifluoromethoxy)phenyl]methyl]pyrrolo[2,3-b]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid?

The IUPAC name of 5-fluoro-N-[6-(3-hydroxyazetidin-1-yl)-3-pyridinyl]-1-[[3-(trifluoromethoxy)phenyl]methyl]pyrrolo[2,3-b]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid (CID 87199120) is 5-fluoro-N-[6-(3-hydroxyazetidin-1-yl)-3-pyridinyl]-1-[[3-(trifluoromethoxy)phenyl]methyl]pyrrolo[2,3-b]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 5-fluoro-N-[6-(3-hydroxyazetidin-1-yl)-3-pyridinyl]-1-[[3-(trifluoromethoxy)phenyl]methyl]pyrrolo[2,3-b]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for 5-fluoro-N-[6-(3-hydroxyazetidin-1-yl)-3-pyridinyl]-1-[[3-(trifluoromethoxy)phenyl]methyl]pyrrolo[2,3-b]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid is O=C(Nc1ccc(N2CC(O)C2)nc1)c1cc2cc(F)cnc2n1Cc1cccc(OC(F)(F)F)c1.O=C(O)C(F)(F)F.

What is the InChIKey of 5-fluoro-N-[6-(3-hydroxyazetidin-1-yl)-3-pyridinyl]-1-[[3-(trifluoromethoxy)phenyl]methyl]pyrrolo[2,3-b]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid?

The InChIKey is ZUAVXBYIGAUAIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F4N5O3.C2HF3O2/c25-16-7-15-8-20(23(35)31-17-4-5-21(29-10-17)32-12-18(34)13-32)33(22(15)30-9-16)11-14-2-1-3-19(6-14)36-24(26,27)28;3-2(4,5)1(6)7/h1-10,18,34H,11-13H2,(H,31,35);(H,6,7).

What are the key properties of 5-fluoro-N-[6-(3-hydroxyazetidin-1-yl)-3-pyridinyl]-1-[[3-(trifluoromethoxy)phenyl]methyl]pyrrolo[2,3-b]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid?

5-fluoro-N-[6-(3-hydroxyazetidin-1-yl)-3-pyridinyl]-1-[[3-(trifluoromethoxy)phenyl]methyl]pyrrolo[2,3-b]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 615.46 g/mol, XLogP of 4.58, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-fluoro-N-[6-(3-hydroxyazetidin-1-yl)-3-pyridinyl]-1-[[3-(trifluoromethoxy)phenyl]methyl]pyrrolo[2,3-b]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 87199120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).