3-[[2-(5,7-difluoro-1H-indol-3-yl)-6-phenoxathiin-3-ylpyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid

C33H26F2N4O3S — CID 138747625

About 3-[[2-(5,7-difluoro-1H-indol-3-yl)-6-phenoxathiin-3-ylpyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid

3-[[2-(5,7-difluoro-1H-indol-3-yl)-6-phenoxathiin-3-ylpyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid (PubChem CID 138747625) has the molecular formula C33H26F2N4O3S and a molecular weight of 596.66 g/mol. Its IUPAC name is 3-[[2-(5,7-difluoro-1H-indol-3-yl)-6-phenoxathiin-3-ylpyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid.

Molecular Properties

• Compound Name: 3-[[2-(5,7-difluoro-1H-indol-3-yl)-6-phenoxathiin-3-ylpyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
• PubChem CID: 138747625
• Molecular Formula: C33H26F2N4O3S
• Molecular Weight: 596.66 g/mol
• Exact Mass: 596.17
• IUPAC Name: 3-[[2-(5,7-difluoro-1H-indol-3-yl)-6-phenoxathiin-3-ylpyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
• SMILES: O=C(O)C1C2CCC(CC2)C1Nc1cc(-c2ccc3c(c2)Oc2ccccc2S3)nc(-c2c[nH]c3c(F)cc(F)cc23)n1
• InChI: InChI=1S/C33H26F2N4O3S/c34-19-12-20-21(15-36-31(20)22(35)13-19)32-37-23(18-9-10-27-25(11-18)42-24-3-1-2-4-26(24)43-27)14-28(39-32)38-30-17-7-5-16(6-8-17)29(30)33(40)41/h1-4,9-17,29-30,36H,5-8H2,(H,40,41)(H,37,38,39)
• InChIKey: GIWNJFKCMFHCEZ-UHFFFAOYSA-N
• XLogP: 8.13
• TPSA: 100.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.66
LogP ≤ 5	8.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(5,7-difluoro-1H-indol-3-yl)-6-phenoxathiin-3-ylpyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?

The IUPAC name of 3-[[2-(5,7-difluoro-1H-indol-3-yl)-6-phenoxathiin-3-ylpyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid (CID 138747625) is 3-[[2-(5,7-difluoro-1H-indol-3-yl)-6-phenoxathiin-3-ylpyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid.

What is the SMILES notation for 3-[[2-(5,7-difluoro-1H-indol-3-yl)-6-phenoxathiin-3-ylpyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?

The canonical SMILES for 3-[[2-(5,7-difluoro-1H-indol-3-yl)-6-phenoxathiin-3-ylpyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid is O=C(O)C1C2CCC(CC2)C1Nc1cc(-c2ccc3c(c2)Oc2ccccc2S3)nc(-c2c[nH]c3c(F)cc(F)cc23)n1.

What is the InChIKey of 3-[[2-(5,7-difluoro-1H-indol-3-yl)-6-phenoxathiin-3-ylpyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?

The InChIKey is GIWNJFKCMFHCEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H26F2N4O3S/c34-19-12-20-21(15-36-31(20)22(35)13-19)32-37-23(18-9-10-27-25(11-18)42-24-3-1-2-4-26(24)43-27)14-28(39-32)38-30-17-7-5-16(6-8-17)29(30)33(40)41/h1-4,9-17,29-30,36H,5-8H2,(H,40,41)(H,37,38,39).

What are the key properties of 3-[[2-(5,7-difluoro-1H-indol-3-yl)-6-phenoxathiin-3-ylpyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?

3-[[2-(5,7-difluoro-1H-indol-3-yl)-6-phenoxathiin-3-ylpyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid has a molecular weight of 596.66 g/mol, XLogP of 8.13, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-(5,7-difluoro-1H-indol-3-yl)-6-phenoxathiin-3-ylpyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid is sourced from PubChem (CID 138747625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).