3-[[2-(5,7-difluoro-6-methyl-5,6-dihydro-1H-indol-3-yl)-8-(trifluoromethyl)quinazolin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid

C27H25F5N4O2 — CID 134272533

About 3-[[2-(5,7-difluoro-6-methyl-5,6-dihydro-1H-indol-3-yl)-8-(trifluoromethyl)quinazolin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid

3-[[2-(5,7-difluoro-6-methyl-5,6-dihydro-1H-indol-3-yl)-8-(trifluoromethyl)quinazolin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid (PubChem CID 134272533) has the molecular formula C27H25F5N4O2 and a molecular weight of 532.51 g/mol. Its IUPAC name is 3-[[2-(5,7-difluoro-6-methyl-5,6-dihydro-1H-indol-3-yl)-8-(trifluoromethyl)quinazolin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid.

Molecular Properties

• Compound Name: 3-[[2-(5,7-difluoro-6-methyl-5,6-dihydro-1H-indol-3-yl)-8-(trifluoromethyl)quinazolin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
• PubChem CID: 134272533
• Molecular Formula: C27H25F5N4O2
• Molecular Weight: 532.51 g/mol
• Exact Mass: 532.19
• IUPAC Name: 3-[[2-(5,7-difluoro-6-methyl-5,6-dihydro-1H-indol-3-yl)-8-(trifluoromethyl)quinazolin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
• SMILES: CC1C(F)=c2[nH]cc(-c3nc(NC4C5CCC(CC5)C4C(=O)O)c4cccc(C(F)(F)F)c4n3)c2=CC1F
• InChI: InChI=1S/C27H25F5N4O2/c1-11-18(28)9-15-16(10-33-23(15)20(11)29)25-35-22-14(3-2-4-17(22)27(30,31)32)24(36-25)34-21-13-7-5-12(6-8-13)19(21)26(37)38/h2-4,9-13,18-19,21,33H,5-8H2,1H3,(H,37,38)(H,34,35,36)
• InChIKey: XYWJTPAQDQDVDO-UHFFFAOYSA-N
• XLogP: 4.79
• TPSA: 90.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.51
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(5,7-difluoro-6-methyl-5,6-dihydro-1H-indol-3-yl)-8-(trifluoromethyl)quinazolin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?

The IUPAC name of 3-[[2-(5,7-difluoro-6-methyl-5,6-dihydro-1H-indol-3-yl)-8-(trifluoromethyl)quinazolin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid (CID 134272533) is 3-[[2-(5,7-difluoro-6-methyl-5,6-dihydro-1H-indol-3-yl)-8-(trifluoromethyl)quinazolin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid.

What is the SMILES notation for 3-[[2-(5,7-difluoro-6-methyl-5,6-dihydro-1H-indol-3-yl)-8-(trifluoromethyl)quinazolin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?

The canonical SMILES for 3-[[2-(5,7-difluoro-6-methyl-5,6-dihydro-1H-indol-3-yl)-8-(trifluoromethyl)quinazolin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid is CC1C(F)=c2[nH]cc(-c3nc(NC4C5CCC(CC5)C4C(=O)O)c4cccc(C(F)(F)F)c4n3)c2=CC1F.

What is the InChIKey of 3-[[2-(5,7-difluoro-6-methyl-5,6-dihydro-1H-indol-3-yl)-8-(trifluoromethyl)quinazolin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?

The InChIKey is XYWJTPAQDQDVDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F5N4O2/c1-11-18(28)9-15-16(10-33-23(15)20(11)29)25-35-22-14(3-2-4-17(22)27(30,31)32)24(36-25)34-21-13-7-5-12(6-8-13)19(21)26(37)38/h2-4,9-13,18-19,21,33H,5-8H2,1H3,(H,37,38)(H,34,35,36).

What are the key properties of 3-[[2-(5,7-difluoro-6-methyl-5,6-dihydro-1H-indol-3-yl)-8-(trifluoromethyl)quinazolin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?

3-[[2-(5,7-difluoro-6-methyl-5,6-dihydro-1H-indol-3-yl)-8-(trifluoromethyl)quinazolin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid has a molecular weight of 532.51 g/mol, XLogP of 4.79, 4 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-6-methyl-5,6-dihydro-1H-indol-3-yl)-8-(trifluoromethyl)quinazolin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid is sourced from PubChem (CID 134272533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).