3-[4-[(2S)-2-ethyl-3,3-dimethylbutyl]-5-fluoro-6-(furan-2-yl)pyrimidin-2-yl]-5-fluoro-1H-pyrrolo[2,3-b]pyridine

C23H24F2N4O — CID 159013788

About 3-[4-[(2S)-2-ethyl-3,3-dimethylbutyl]-5-fluoro-6-(furan-2-yl)pyrimidin-2-yl]-5-fluoro-1H-pyrrolo[2,3-b]pyridine

3-[4-[(2S)-2-ethyl-3,3-dimethylbutyl]-5-fluoro-6-(furan-2-yl)pyrimidin-2-yl]-5-fluoro-1H-pyrrolo[2,3-b]pyridine (PubChem CID 159013788) has the molecular formula C23H24F2N4O and a molecular weight of 410.47 g/mol. Its IUPAC name is 3-[4-[(2S)-2-ethyl-3,3-dimethylbutyl]-5-fluoro-6-(furan-2-yl)pyrimidin-2-yl]-5-fluoro-1H-pyrrolo[2,3-b]pyridine.

Molecular Properties

• Compound Name: 3-[4-[(2S)-2-ethyl-3,3-dimethylbutyl]-5-fluoro-6-(furan-2-yl)pyrimidin-2-yl]-5-fluoro-1H-pyrrolo[2,3-b]pyridine
• PubChem CID: 159013788
• Molecular Formula: C23H24F2N4O
• Molecular Weight: 410.47 g/mol
• Exact Mass: 410.19
• IUPAC Name: 3-[4-[(2S)-2-ethyl-3,3-dimethylbutyl]-5-fluoro-6-(furan-2-yl)pyrimidin-2-yl]-5-fluoro-1H-pyrrolo[2,3-b]pyridine
• SMILES: CC[C@@H](Cc1nc(-c2c[nH]c3ncc(F)cc23)nc(-c2ccco2)c1F)C(C)(C)C
• InChI: InChI=1S/C23H24F2N4O/c1-5-13(23(2,3)4)9-17-19(25)20(18-7-6-8-30-18)29-22(28-17)16-12-27-21-15(16)10-14(24)11-26-21/h6-8,10-13H,5,9H2,1-4H3,(H,26,27)/t13-/m0/s1
• InChIKey: NASXKKYGXLRNDE-ZDUSSCGKSA-N
• XLogP: 6.17
• TPSA: 67.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	410.47
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(2S)-2-ethyl-3,3-dimethylbutyl]-5-fluoro-6-(furan-2-yl)pyrimidin-2-yl]-5-fluoro-1H-pyrrolo[2,3-b]pyridine?

The IUPAC name of 3-[4-[(2S)-2-ethyl-3,3-dimethylbutyl]-5-fluoro-6-(furan-2-yl)pyrimidin-2-yl]-5-fluoro-1H-pyrrolo[2,3-b]pyridine (CID 159013788) is 3-[4-[(2S)-2-ethyl-3,3-dimethylbutyl]-5-fluoro-6-(furan-2-yl)pyrimidin-2-yl]-5-fluoro-1H-pyrrolo[2,3-b]pyridine.

What is the SMILES notation for 3-[4-[(2S)-2-ethyl-3,3-dimethylbutyl]-5-fluoro-6-(furan-2-yl)pyrimidin-2-yl]-5-fluoro-1H-pyrrolo[2,3-b]pyridine?

The canonical SMILES for 3-[4-[(2S)-2-ethyl-3,3-dimethylbutyl]-5-fluoro-6-(furan-2-yl)pyrimidin-2-yl]-5-fluoro-1H-pyrrolo[2,3-b]pyridine is CC[C@@H](Cc1nc(-c2c[nH]c3ncc(F)cc23)nc(-c2ccco2)c1F)C(C)(C)C.

What is the InChIKey of 3-[4-[(2S)-2-ethyl-3,3-dimethylbutyl]-5-fluoro-6-(furan-2-yl)pyrimidin-2-yl]-5-fluoro-1H-pyrrolo[2,3-b]pyridine?

The InChIKey is NASXKKYGXLRNDE-ZDUSSCGKSA-N. The full InChI is InChI=1S/C23H24F2N4O/c1-5-13(23(2,3)4)9-17-19(25)20(18-7-6-8-30-18)29-22(28-17)16-12-27-21-15(16)10-14(24)11-26-21/h6-8,10-13H,5,9H2,1-4H3,(H,26,27)/t13-/m0/s1.

What are the key properties of 3-[4-[(2S)-2-ethyl-3,3-dimethylbutyl]-5-fluoro-6-(furan-2-yl)pyrimidin-2-yl]-5-fluoro-1H-pyrrolo[2,3-b]pyridine?

3-[4-[(2S)-2-ethyl-3,3-dimethylbutyl]-5-fluoro-6-(furan-2-yl)pyrimidin-2-yl]-5-fluoro-1H-pyrrolo[2,3-b]pyridine has a molecular weight of 410.47 g/mol, XLogP of 6.17, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[(2S)-2-ethyl-3,3-dimethylbutyl]-5-fluoro-6-(furan-2-yl)pyrimidin-2-yl]-5-fluoro-1H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 159013788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).