N-[6-(3-hydroxyazetidin-1-yl)-3-pyridinyl]-6-(trifluoromethyl)-1-(2,2,2-trifluoro-1-phenylethyl)pyrrolo[2,3-b]pyridine-2-carboxamide

C25H19F6N5O2 — CID 87199156

About N-[6-(3-hydroxyazetidin-1-yl)-3-pyridinyl]-6-(trifluoromethyl)-1-(2,2,2-trifluoro-1-phenylethyl)pyrrolo[2,3-b]pyridine-2-carboxamide

N-[6-(3-hydroxyazetidin-1-yl)-3-pyridinyl]-6-(trifluoromethyl)-1-(2,2,2-trifluoro-1-phenylethyl)pyrrolo[2,3-b]pyridine-2-carboxamide (PubChem CID 87199156) has the molecular formula C25H19F6N5O2 and a molecular weight of 535.45 g/mol. Its IUPAC name is N-[6-(3-hydroxyazetidin-1-yl)-3-pyridinyl]-6-(trifluoromethyl)-1-(2,2,2-trifluoro-1-phenylethyl)pyrrolo[2,3-b]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-[6-(3-hydroxyazetidin-1-yl)-3-pyridinyl]-6-(trifluoromethyl)-1-(2,2,2-trifluoro-1-phenylethyl)pyrrolo[2,3-b]pyridine-2-carboxamide
• PubChem CID: 87199156
• Molecular Formula: C25H19F6N5O2
• Molecular Weight: 535.45 g/mol
• Exact Mass: 535.14
• IUPAC Name: N-[6-(3-hydroxyazetidin-1-yl)-3-pyridinyl]-6-(trifluoromethyl)-1-(2,2,2-trifluoro-1-phenylethyl)pyrrolo[2,3-b]pyridine-2-carboxamide
• SMILES: O=C(Nc1ccc(N2CC(O)C2)nc1)c1cc2ccc(C(F)(F)F)nc2n1C(c1ccccc1)C(F)(F)F
• InChI: InChI=1S/C25H19F6N5O2/c26-24(27,28)19-8-6-15-10-18(23(38)33-16-7-9-20(32-11-16)35-12-17(37)13-35)36(22(15)34-19)21(25(29,30)31)14-4-2-1-3-5-14/h1-11,17,21,37H,12-13H2,(H,33,38)
• InChIKey: XKDKRGIKBIYXFS-UHFFFAOYSA-N
• XLogP: 5.03
• TPSA: 83.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.45
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[6-(3-hydroxyazetidin-1-yl)-3-pyridinyl]-6-(trifluoromethyl)-1-(2,2,2-trifluoro-1-phenylethyl)pyrrolo[2,3-b]pyridine-2-carboxamide?

The IUPAC name of N-[6-(3-hydroxyazetidin-1-yl)-3-pyridinyl]-6-(trifluoromethyl)-1-(2,2,2-trifluoro-1-phenylethyl)pyrrolo[2,3-b]pyridine-2-carboxamide (CID 87199156) is N-[6-(3-hydroxyazetidin-1-yl)-3-pyridinyl]-6-(trifluoromethyl)-1-(2,2,2-trifluoro-1-phenylethyl)pyrrolo[2,3-b]pyridine-2-carboxamide.

What is the SMILES notation for N-[6-(3-hydroxyazetidin-1-yl)-3-pyridinyl]-6-(trifluoromethyl)-1-(2,2,2-trifluoro-1-phenylethyl)pyrrolo[2,3-b]pyridine-2-carboxamide?

The canonical SMILES for N-[6-(3-hydroxyazetidin-1-yl)-3-pyridinyl]-6-(trifluoromethyl)-1-(2,2,2-trifluoro-1-phenylethyl)pyrrolo[2,3-b]pyridine-2-carboxamide is O=C(Nc1ccc(N2CC(O)C2)nc1)c1cc2ccc(C(F)(F)F)nc2n1C(c1ccccc1)C(F)(F)F.

What is the InChIKey of N-[6-(3-hydroxyazetidin-1-yl)-3-pyridinyl]-6-(trifluoromethyl)-1-(2,2,2-trifluoro-1-phenylethyl)pyrrolo[2,3-b]pyridine-2-carboxamide?

The InChIKey is XKDKRGIKBIYXFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F6N5O2/c26-24(27,28)19-8-6-15-10-18(23(38)33-16-7-9-20(32-11-16)35-12-17(37)13-35)36(22(15)34-19)21(25(29,30)31)14-4-2-1-3-5-14/h1-11,17,21,37H,12-13H2,(H,33,38).

What are the key properties of N-[6-(3-hydroxyazetidin-1-yl)-3-pyridinyl]-6-(trifluoromethyl)-1-(2,2,2-trifluoro-1-phenylethyl)pyrrolo[2,3-b]pyridine-2-carboxamide?

N-[6-(3-hydroxyazetidin-1-yl)-3-pyridinyl]-6-(trifluoromethyl)-1-(2,2,2-trifluoro-1-phenylethyl)pyrrolo[2,3-b]pyridine-2-carboxamide has a molecular weight of 535.45 g/mol, XLogP of 5.03, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-(3-hydroxyazetidin-1-yl)-3-pyridinyl]-6-(trifluoromethyl)-1-(2,2,2-trifluoro-1-phenylethyl)pyrrolo[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 87199156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).