3-chloro-4-fluorobenzoyl chloride;methyl 4-[[(3-amino-1H-pyrazolo[4,3-d]pyrimidine-7-carbonyl)amino]methyl]bicyclo[2.2.2]octane-1-carboxylate

C24H25Cl2FN6O4 — CID 161383145

About 3-chloro-4-fluorobenzoyl chloride;methyl 4-[[(3-amino-1H-pyrazolo[4,3-d]pyrimidine-7-carbonyl)amino]methyl]bicyclo[2.2.2]octane-1-carboxylate

3-chloro-4-fluorobenzoyl chloride;methyl 4-[[(3-amino-1H-pyrazolo[4,3-d]pyrimidine-7-carbonyl)amino]methyl]bicyclo[2.2.2]octane-1-carboxylate (PubChem CID 161383145) has the molecular formula C24H25Cl2FN6O4 and a molecular weight of 551.41 g/mol. Its IUPAC name is 3-chloro-4-fluorobenzoyl chloride;methyl 4-[[(3-amino-1H-pyrazolo[4,3-d]pyrimidine-7-carbonyl)amino]methyl]bicyclo[2.2.2]octane-1-carboxylate.

Molecular Properties

• Compound Name: 3-chloro-4-fluorobenzoyl chloride;methyl 4-[[(3-amino-1H-pyrazolo[4,3-d]pyrimidine-7-carbonyl)amino]methyl]bicyclo[2.2.2]octane-1-carboxylate
• PubChem CID: 161383145
• Molecular Formula: C24H25Cl2FN6O4
• Molecular Weight: 551.41 g/mol
• Exact Mass: 550.13
• IUPAC Name: 3-chloro-4-fluorobenzoyl chloride;methyl 4-[[(3-amino-1H-pyrazolo[4,3-d]pyrimidine-7-carbonyl)amino]methyl]bicyclo[2.2.2]octane-1-carboxylate
• SMILES: COC(=O)C12CCC(CNC(=O)c3ncnc4c(N)n[nH]c34)(CC1)CC2.O=C(Cl)c1ccc(F)c(Cl)c1
• InChI: InChI=1S/C17H22N6O3.C7H3Cl2FO/c1-26-15(25)17-5-2-16(3-6-17,4-7-17)8-19-14(24)12-10-11(20-9-21-12)13(18)23-22-10;8-5-3-4(7(9)11)1-2-6(5)10/h9H,2-8H2,1H3,(H,19,24)(H3,18,22,23);1-3H
• InChIKey: VRZGGMOXFBZVST-UHFFFAOYSA-N
• XLogP: 4.04
• TPSA: 152.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.41
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-fluorobenzoyl chloride;methyl 4-[[(3-amino-1H-pyrazolo[4,3-d]pyrimidine-7-carbonyl)amino]methyl]bicyclo[2.2.2]octane-1-carboxylate?

The IUPAC name of 3-chloro-4-fluorobenzoyl chloride;methyl 4-[[(3-amino-1H-pyrazolo[4,3-d]pyrimidine-7-carbonyl)amino]methyl]bicyclo[2.2.2]octane-1-carboxylate (CID 161383145) is 3-chloro-4-fluorobenzoyl chloride;methyl 4-[[(3-amino-1H-pyrazolo[4,3-d]pyrimidine-7-carbonyl)amino]methyl]bicyclo[2.2.2]octane-1-carboxylate.

What is the SMILES notation for 3-chloro-4-fluorobenzoyl chloride;methyl 4-[[(3-amino-1H-pyrazolo[4,3-d]pyrimidine-7-carbonyl)amino]methyl]bicyclo[2.2.2]octane-1-carboxylate?

The canonical SMILES for 3-chloro-4-fluorobenzoyl chloride;methyl 4-[[(3-amino-1H-pyrazolo[4,3-d]pyrimidine-7-carbonyl)amino]methyl]bicyclo[2.2.2]octane-1-carboxylate is COC(=O)C12CCC(CNC(=O)c3ncnc4c(N)n[nH]c34)(CC1)CC2.O=C(Cl)c1ccc(F)c(Cl)c1.

What is the InChIKey of 3-chloro-4-fluorobenzoyl chloride;methyl 4-[[(3-amino-1H-pyrazolo[4,3-d]pyrimidine-7-carbonyl)amino]methyl]bicyclo[2.2.2]octane-1-carboxylate?

The InChIKey is VRZGGMOXFBZVST-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N6O3.C7H3Cl2FO/c1-26-15(25)17-5-2-16(3-6-17,4-7-17)8-19-14(24)12-10-11(20-9-21-12)13(18)23-22-10;8-5-3-4(7(9)11)1-2-6(5)10/h9H,2-8H2,1H3,(H,19,24)(H3,18,22,23);1-3H.

What are the key properties of 3-chloro-4-fluorobenzoyl chloride;methyl 4-[[(3-amino-1H-pyrazolo[4,3-d]pyrimidine-7-carbonyl)amino]methyl]bicyclo[2.2.2]octane-1-carboxylate?

3-chloro-4-fluorobenzoyl chloride;methyl 4-[[(3-amino-1H-pyrazolo[4,3-d]pyrimidine-7-carbonyl)amino]methyl]bicyclo[2.2.2]octane-1-carboxylate has a molecular weight of 551.41 g/mol, XLogP of 4.04, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-4-fluorobenzoyl chloride;methyl 4-[[(3-amino-1H-pyrazolo[4,3-d]pyrimidine-7-carbonyl)amino]methyl]bicyclo[2.2.2]octane-1-carboxylate is sourced from PubChem (CID 161383145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).