2-[[2-[5-(4-methoxybutoxy)-2,3-dihydroindol-1-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]bicyclo[2.2.1]heptane-2-carboxylic acid

C27H31F3N4O5 — CID 170205310

About 2-[[2-[5-(4-methoxybutoxy)-2,3-dihydroindol-1-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]bicyclo[2.2.1]heptane-2-carboxylic acid

2-[[2-[5-(4-methoxybutoxy)-2,3-dihydroindol-1-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]bicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 170205310) has the molecular formula C27H31F3N4O5 and a molecular weight of 548.56 g/mol. Its IUPAC name is 2-[[2-[5-(4-methoxybutoxy)-2,3-dihydroindol-1-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]bicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[2-[5-(4-methoxybutoxy)-2,3-dihydroindol-1-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]bicyclo[2.2.1]heptane-2-carboxylic acid
• PubChem CID: 170205310
• Molecular Formula: C27H31F3N4O5
• Molecular Weight: 548.56 g/mol
• Exact Mass: 548.22
• IUPAC Name: 2-[[2-[5-(4-methoxybutoxy)-2,3-dihydroindol-1-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]bicyclo[2.2.1]heptane-2-carboxylic acid
• SMILES: COCCCCOc1ccc2c(c1)CCN2c1ncc(C(=O)NC2(C(=O)O)CC3CCC2C3)c(C(F)(F)F)n1
• InChI: InChI=1S/C27H31F3N4O5/c1-38-10-2-3-11-39-19-6-7-21-17(13-19)8-9-34(21)25-31-15-20(22(32-25)27(28,29)30)23(35)33-26(24(36)37)14-16-4-5-18(26)12-16/h6-7,13,15-16,18H,2-5,8-12,14H2,1H3,(H,33,35)(H,36,37)
• InChIKey: WHCUJXQMGIXWQO-UHFFFAOYSA-N
• XLogP: 4.37
• TPSA: 113.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.56
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[5-(4-methoxybutoxy)-2,3-dihydroindol-1-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]bicyclo[2.2.1]heptane-2-carboxylic acid?

The IUPAC name of 2-[[2-[5-(4-methoxybutoxy)-2,3-dihydroindol-1-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]bicyclo[2.2.1]heptane-2-carboxylic acid (CID 170205310) is 2-[[2-[5-(4-methoxybutoxy)-2,3-dihydroindol-1-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]bicyclo[2.2.1]heptane-2-carboxylic acid.

What is the SMILES notation for 2-[[2-[5-(4-methoxybutoxy)-2,3-dihydroindol-1-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]bicyclo[2.2.1]heptane-2-carboxylic acid?

The canonical SMILES for 2-[[2-[5-(4-methoxybutoxy)-2,3-dihydroindol-1-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]bicyclo[2.2.1]heptane-2-carboxylic acid is COCCCCOc1ccc2c(c1)CCN2c1ncc(C(=O)NC2(C(=O)O)CC3CCC2C3)c(C(F)(F)F)n1.

What is the InChIKey of 2-[[2-[5-(4-methoxybutoxy)-2,3-dihydroindol-1-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]bicyclo[2.2.1]heptane-2-carboxylic acid?

The InChIKey is WHCUJXQMGIXWQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31F3N4O5/c1-38-10-2-3-11-39-19-6-7-21-17(13-19)8-9-34(21)25-31-15-20(22(32-25)27(28,29)30)23(35)33-26(24(36)37)14-16-4-5-18(26)12-16/h6-7,13,15-16,18H,2-5,8-12,14H2,1H3,(H,33,35)(H,36,37).

What are the key properties of 2-[[2-[5-(4-methoxybutoxy)-2,3-dihydroindol-1-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]bicyclo[2.2.1]heptane-2-carboxylic acid?

2-[[2-[5-(4-methoxybutoxy)-2,3-dihydroindol-1-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]bicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 548.56 g/mol, XLogP of 4.37, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[5-(4-methoxybutoxy)-2,3-dihydroindol-1-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]bicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 170205310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).