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

C28H26F2N4O2 — CID 134272487

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

3-[[2-(5,7-difluoro-1H-indol-3-yl)-6-(4-methylphenyl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid (PubChem CID 134272487) has the molecular formula C28H26F2N4O2 and a molecular weight of 488.54 g/mol. Its IUPAC name is 3-[[2-(5,7-difluoro-1H-indol-3-yl)-6-(4-methylphenyl)pyrimidin-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-(4-methylphenyl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
• PubChem CID: 134272487
• Molecular Formula: C28H26F2N4O2
• Molecular Weight: 488.54 g/mol
• Exact Mass: 488.20
• IUPAC Name: 3-[[2-(5,7-difluoro-1H-indol-3-yl)-6-(4-methylphenyl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
• SMILES: Cc1ccc(-c2cc(NC3C4CCC(CC4)C3C(=O)O)nc(-c3c[nH]c4c(F)cc(F)cc34)n2)cc1
• InChI: InChI=1S/C28H26F2N4O2/c1-14-2-4-15(5-3-14)22-12-23(33-25-17-8-6-16(7-9-17)24(25)28(35)36)34-27(32-22)20-13-31-26-19(20)10-18(29)11-21(26)30/h2-5,10-13,16-17,24-25,31H,6-9H2,1H3,(H,35,36)(H,32,33,34)
• InChIKey: XWIUUQGSTDMDMU-UHFFFAOYSA-N
• XLogP: 6.18
• TPSA: 90.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.54
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(5,7-difluoro-1H-indol-3-yl)-6-(4-methylphenyl)pyrimidin-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-(4-methylphenyl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid (CID 134272487) is 3-[[2-(5,7-difluoro-1H-indol-3-yl)-6-(4-methylphenyl)pyrimidin-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-(4-methylphenyl)pyrimidin-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-(4-methylphenyl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid is Cc1ccc(-c2cc(NC3C4CCC(CC4)C3C(=O)O)nc(-c3c[nH]c4c(F)cc(F)cc34)n2)cc1.

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

The InChIKey is XWIUUQGSTDMDMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F2N4O2/c1-14-2-4-15(5-3-14)22-12-23(33-25-17-8-6-16(7-9-17)24(25)28(35)36)34-27(32-22)20-13-31-26-19(20)10-18(29)11-21(26)30/h2-5,10-13,16-17,24-25,31H,6-9H2,1H3,(H,35,36)(H,32,33,34).

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

3-[[2-(5,7-difluoro-1H-indol-3-yl)-6-(4-methylphenyl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid has a molecular weight of 488.54 g/mol, XLogP of 6.18, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-(5,7-difluoro-1H-indol-3-yl)-6-(4-methylphenyl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid is sourced from PubChem (CID 134272487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).