(2R,3R)-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 138747918

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

(2R,3R)-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 138747918) has the molecular formula C33H26F2N4O3S and a molecular weight of 596.66 g/mol. Its IUPAC name is (2R,3R)-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: (2R,3R)-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: 138747918
• Molecular Formula: C33H26F2N4O3S
• Molecular Weight: 596.66 g/mol
• Exact Mass: 596.17
• IUPAC Name: (2R,3R)-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)[C@@H]1C2CCC(CC2)[C@H]1Nc1cc(-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)/t16?,17?,29-,30-/m1/s1
• InChIKey: GIWNJFKCMFHCEZ-HVBCHZHQSA-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 (2R,3R)-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 (2R,3R)-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 138747918) is (2R,3R)-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 (2R,3R)-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 (2R,3R)-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)[C@@H]1C2CCC(CC2)[C@H]1Nc1cc(-c2ccc3c(c2)Oc2ccccc2S3)nc(-c2c[nH]c3c(F)cc(F)cc23)n1.

What is the InChIKey of (2R,3R)-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-HVBCHZHQSA-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)/t16?,17?,29-,30-/m1/s1.

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

(2R,3R)-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 (2R,3R)-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 138747918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).