1-[5-[4-amino-7-(1-methylpiperidin-3-yl)pyrrolo[2,3-d]pyrimidin-5-yl]-4-fluoro-2,3-dihydroindol-1-yl]-2-[2-fluoro-5-(trifluoromethyl)phenyl]ethanone

C29H27F5N6O — CID 165397637

About 1-[5-[4-amino-7-(1-methylpiperidin-3-yl)pyrrolo[2,3-d]pyrimidin-5-yl]-4-fluoro-2,3-dihydroindol-1-yl]-2-[2-fluoro-5-(trifluoromethyl)phenyl]ethanone

1-[5-[4-amino-7-(1-methylpiperidin-3-yl)pyrrolo[2,3-d]pyrimidin-5-yl]-4-fluoro-2,3-dihydroindol-1-yl]-2-[2-fluoro-5-(trifluoromethyl)phenyl]ethanone (PubChem CID 165397637) has the molecular formula C29H27F5N6O and a molecular weight of 570.57 g/mol. Its IUPAC name is 1-[5-[4-amino-7-(1-methylpiperidin-3-yl)pyrrolo[2,3-d]pyrimidin-5-yl]-4-fluoro-2,3-dihydroindol-1-yl]-2-[2-fluoro-5-(trifluoromethyl)phenyl]ethanone.

Molecular Properties

• Compound Name: 1-[5-[4-amino-7-(1-methylpiperidin-3-yl)pyrrolo[2,3-d]pyrimidin-5-yl]-4-fluoro-2,3-dihydroindol-1-yl]-2-[2-fluoro-5-(trifluoromethyl)phenyl]ethanone
• PubChem CID: 165397637
• Molecular Formula: C29H27F5N6O
• Molecular Weight: 570.57 g/mol
• Exact Mass: 570.22
• IUPAC Name: 1-[5-[4-amino-7-(1-methylpiperidin-3-yl)pyrrolo[2,3-d]pyrimidin-5-yl]-4-fluoro-2,3-dihydroindol-1-yl]-2-[2-fluoro-5-(trifluoromethyl)phenyl]ethanone
• SMILES: CN1CCCC(n2cc(-c3ccc4c(c3F)CCN4C(=O)Cc3cc(C(F)(F)F)ccc3F)c3c(N)ncnc32)C1
• InChI: InChI=1S/C29H27F5N6O/c1-38-9-2-3-18(13-38)40-14-21(25-27(35)36-15-37-28(25)40)19-5-7-23-20(26(19)31)8-10-39(23)24(41)12-16-11-17(29(32,33)34)4-6-22(16)30/h4-7,11,14-15,18H,2-3,8-10,12-13H2,1H3,(H2,35,36,37)
• InChIKey: NDIBKQLCUWECJX-UHFFFAOYSA-N
• XLogP: 5.38
• TPSA: 80.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.57
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[5-[4-amino-7-(1-methylpiperidin-3-yl)pyrrolo[2,3-d]pyrimidin-5-yl]-4-fluoro-2,3-dihydroindol-1-yl]-2-[2-fluoro-5-(trifluoromethyl)phenyl]ethanone?

The IUPAC name of 1-[5-[4-amino-7-(1-methylpiperidin-3-yl)pyrrolo[2,3-d]pyrimidin-5-yl]-4-fluoro-2,3-dihydroindol-1-yl]-2-[2-fluoro-5-(trifluoromethyl)phenyl]ethanone (CID 165397637) is 1-[5-[4-amino-7-(1-methylpiperidin-3-yl)pyrrolo[2,3-d]pyrimidin-5-yl]-4-fluoro-2,3-dihydroindol-1-yl]-2-[2-fluoro-5-(trifluoromethyl)phenyl]ethanone.

What is the SMILES notation for 1-[5-[4-amino-7-(1-methylpiperidin-3-yl)pyrrolo[2,3-d]pyrimidin-5-yl]-4-fluoro-2,3-dihydroindol-1-yl]-2-[2-fluoro-5-(trifluoromethyl)phenyl]ethanone?

The canonical SMILES for 1-[5-[4-amino-7-(1-methylpiperidin-3-yl)pyrrolo[2,3-d]pyrimidin-5-yl]-4-fluoro-2,3-dihydroindol-1-yl]-2-[2-fluoro-5-(trifluoromethyl)phenyl]ethanone is CN1CCCC(n2cc(-c3ccc4c(c3F)CCN4C(=O)Cc3cc(C(F)(F)F)ccc3F)c3c(N)ncnc32)C1.

What is the InChIKey of 1-[5-[4-amino-7-(1-methylpiperidin-3-yl)pyrrolo[2,3-d]pyrimidin-5-yl]-4-fluoro-2,3-dihydroindol-1-yl]-2-[2-fluoro-5-(trifluoromethyl)phenyl]ethanone?

The InChIKey is NDIBKQLCUWECJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F5N6O/c1-38-9-2-3-18(13-38)40-14-21(25-27(35)36-15-37-28(25)40)19-5-7-23-20(26(19)31)8-10-39(23)24(41)12-16-11-17(29(32,33)34)4-6-22(16)30/h4-7,11,14-15,18H,2-3,8-10,12-13H2,1H3,(H2,35,36,37).

What are the key properties of 1-[5-[4-amino-7-(1-methylpiperidin-3-yl)pyrrolo[2,3-d]pyrimidin-5-yl]-4-fluoro-2,3-dihydroindol-1-yl]-2-[2-fluoro-5-(trifluoromethyl)phenyl]ethanone?

1-[5-[4-amino-7-(1-methylpiperidin-3-yl)pyrrolo[2,3-d]pyrimidin-5-yl]-4-fluoro-2,3-dihydroindol-1-yl]-2-[2-fluoro-5-(trifluoromethyl)phenyl]ethanone has a molecular weight of 570.57 g/mol, XLogP of 5.38, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[4-amino-7-(1-methylpiperidin-3-yl)pyrrolo[2,3-d]pyrimidin-5-yl]-4-fluoro-2,3-dihydroindol-1-yl]-2-[2-fluoro-5-(trifluoromethyl)phenyl]ethanone is sourced from PubChem (CID 165397637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).