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

C24H19F4N5O3 — CID 66907728

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

5-fluoro-N-[6-(3-hydroxyazetidin-1-yl)-3-pyridinyl]-1-[[3-(trifluoromethoxy)phenyl]methyl]pyrrolo[2,3-b]pyridine-2-carboxamide (PubChem CID 66907728) has the molecular formula C24H19F4N5O3 and a molecular weight of 501.44 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.

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
• PubChem CID: 66907728
• Molecular Formula: C24H19F4N5O3
• Molecular Weight: 501.44 g/mol
• Exact Mass: 501.14
• IUPAC Name: 5-fluoro-N-[6-(3-hydroxyazetidin-1-yl)-3-pyridinyl]-1-[[3-(trifluoromethoxy)phenyl]methyl]pyrrolo[2,3-b]pyridine-2-carboxamide
• SMILES: O=C(Nc1ccc(N2CC(O)C2)nc1)c1cc2cc(F)cnc2n1Cc1cccc(OC(F)(F)F)c1
• InChI: InChI=1S/C24H19F4N5O3/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/h1-10,18,34H,11-13H2,(H,31,35)
• InChIKey: DVAPZNBGTUDBEG-UHFFFAOYSA-N
• XLogP: 3.95
• TPSA: 92.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.44
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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?

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 (CID 66907728) is 5-fluoro-N-[6-(3-hydroxyazetidin-1-yl)-3-pyridinyl]-1-[[3-(trifluoromethoxy)phenyl]methyl]pyrrolo[2,3-b]pyridine-2-carboxamide.

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?

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 is O=C(Nc1ccc(N2CC(O)C2)nc1)c1cc2cc(F)cnc2n1Cc1cccc(OC(F)(F)F)c1.

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?

The InChIKey is DVAPZNBGTUDBEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F4N5O3/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/h1-10,18,34H,11-13H2,(H,31,35).

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?

5-fluoro-N-[6-(3-hydroxyazetidin-1-yl)-3-pyridinyl]-1-[[3-(trifluoromethoxy)phenyl]methyl]pyrrolo[2,3-b]pyridine-2-carboxamide has a molecular weight of 501.44 g/mol, XLogP of 3.95, 6 rotatable bonds, 2 hydrogen bond donors, and 7 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 is sourced from PubChem (CID 66907728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).