4-[[[5-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylic acid

C24H24ClFN6O4 — CID 12000809

About 4-[[[5-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylic acid

4-[[[5-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylic acid (PubChem CID 12000809) has the molecular formula C24H24ClFN6O4 and a molecular weight of 514.95 g/mol. Its IUPAC name is 4-[[[5-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[[[5-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylic acid
• PubChem CID: 12000809
• Molecular Formula: C24H24ClFN6O4
• Molecular Weight: 514.95 g/mol
• Exact Mass: 514.15
• IUPAC Name: 4-[[[5-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylic acid
• SMILES: O=C(NCc1ccc(F)c(Cl)c1)c1cc(C(=O)NCC23CCC(C(=O)O)(CC2)CC3)n2ncnc2n1
• InChI: InChI=1S/C24H24ClFN6O4/c25-15-9-14(1-2-16(15)26)11-27-19(33)17-10-18(32-22(31-17)29-13-30-32)20(34)28-12-23-3-6-24(7-4-23,8-5-23)21(35)36/h1-2,9-10,13H,3-8,11-12H2,(H,27,33)(H,28,34)(H,35,36)
• InChIKey: WCRHGBZYHNMCFO-UHFFFAOYSA-N
• XLogP: 3.00
• TPSA: 138.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.95
LogP ≤ 5	3.00
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[[[5-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylic acid?

The IUPAC name of 4-[[[5-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylic acid (CID 12000809) is 4-[[[5-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylic acid.

What is the SMILES notation for 4-[[[5-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylic acid?

The canonical SMILES for 4-[[[5-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylic acid is O=C(NCc1ccc(F)c(Cl)c1)c1cc(C(=O)NCC23CCC(C(=O)O)(CC2)CC3)n2ncnc2n1.

What is the InChIKey of 4-[[[5-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylic acid?

The InChIKey is WCRHGBZYHNMCFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClFN6O4/c25-15-9-14(1-2-16(15)26)11-27-19(33)17-10-18(32-22(31-17)29-13-30-32)20(34)28-12-23-3-6-24(7-4-23,8-5-23)21(35)36/h1-2,9-10,13H,3-8,11-12H2,(H,27,33)(H,28,34)(H,35,36).

What are the key properties of 4-[[[5-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylic acid?

4-[[[5-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylic acid has a molecular weight of 514.95 g/mol, XLogP of 3.00, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[[5-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylic acid is sourced from PubChem (CID 12000809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).