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

C28H23F5N4O3 — CID 134272668

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

3-[[2-(5,7-difluoro-1H-indol-3-yl)-6-[4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid (PubChem CID 134272668) has the molecular formula C28H23F5N4O3 and a molecular weight of 558.51 g/mol. Its IUPAC name is 3-[[2-(5,7-difluoro-1H-indol-3-yl)-6-[4-(trifluoromethoxy)phenyl]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-(trifluoromethoxy)phenyl]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
• PubChem CID: 134272668
• Molecular Formula: C28H23F5N4O3
• Molecular Weight: 558.51 g/mol
• Exact Mass: 558.17
• IUPAC Name: 3-[[2-(5,7-difluoro-1H-indol-3-yl)-6-[4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
• SMILES: O=C(O)C1C2CCC(CC2)C1Nc1cc(-c2ccc(OC(F)(F)F)cc2)nc(-c2c[nH]c3c(F)cc(F)cc23)n1
• InChI: InChI=1S/C28H23F5N4O3/c29-16-9-18-19(12-34-25(18)20(30)10-16)26-35-21(13-5-7-17(8-6-13)40-28(31,32)33)11-22(37-26)36-24-15-3-1-14(2-4-15)23(24)27(38)39/h5-12,14-15,23-24,34H,1-4H2,(H,38,39)(H,35,36,37)
• InChIKey: RVCUQHZRVJSLHI-UHFFFAOYSA-N
• XLogP: 6.77
• TPSA: 100.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.51
LogP ≤ 5	6.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(5,7-difluoro-1H-indol-3-yl)-6-[4-(trifluoromethoxy)phenyl]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-(trifluoromethoxy)phenyl]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid (CID 134272668) is 3-[[2-(5,7-difluoro-1H-indol-3-yl)-6-[4-(trifluoromethoxy)phenyl]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-(trifluoromethoxy)phenyl]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-(trifluoromethoxy)phenyl]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid is O=C(O)C1C2CCC(CC2)C1Nc1cc(-c2ccc(OC(F)(F)F)cc2)nc(-c2c[nH]c3c(F)cc(F)cc23)n1.

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

The InChIKey is RVCUQHZRVJSLHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23F5N4O3/c29-16-9-18-19(12-34-25(18)20(30)10-16)26-35-21(13-5-7-17(8-6-13)40-28(31,32)33)11-22(37-26)36-24-15-3-1-14(2-4-15)23(24)27(38)39/h5-12,14-15,23-24,34H,1-4H2,(H,38,39)(H,35,36,37).

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

3-[[2-(5,7-difluoro-1H-indol-3-yl)-6-[4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid has a molecular weight of 558.51 g/mol, XLogP of 6.77, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-(5,7-difluoro-1H-indol-3-yl)-6-[4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid is sourced from PubChem (CID 134272668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).