4-[[[5-[(4-fluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]-1-methylcyclohex-3-ene-1-carboxylic acid

C24H24FN5O4 — CID 70852287

About 4-[[[5-[(4-fluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]-1-methylcyclohex-3-ene-1-carboxylic acid

4-[[[5-[(4-fluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]-1-methylcyclohex-3-ene-1-carboxylic acid (PubChem CID 70852287) has the molecular formula C24H24FN5O4 and a molecular weight of 465.49 g/mol. Its IUPAC name is 4-[[[5-[(4-fluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]-1-methylcyclohex-3-ene-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[[[5-[(4-fluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]-1-methylcyclohex-3-ene-1-carboxylic acid
• PubChem CID: 70852287
• Molecular Formula: C24H24FN5O4
• Molecular Weight: 465.49 g/mol
• Exact Mass: 465.18
• IUPAC Name: 4-[[[5-[(4-fluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]-1-methylcyclohex-3-ene-1-carboxylic acid
• SMILES: CC1(C(=O)O)CC=C(CNC(=O)c2cc(C(=O)NCc3ccc(F)cc3)nc3ccnn23)CC1
• InChI: InChI=1S/C24H24FN5O4/c1-24(23(33)34)9-6-16(7-10-24)14-27-22(32)19-12-18(29-20-8-11-28-30(19)20)21(31)26-13-15-2-4-17(25)5-3-15/h2-6,8,11-12H,7,9-10,13-14H2,1H3,(H,26,31)(H,27,32)(H,33,34)
• InChIKey: IIKCCWRLNHBWNN-UHFFFAOYSA-N
• XLogP: 2.73
• TPSA: 125.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	465.49
LogP ≤ 5	2.73
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[[5-[(4-fluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]-1-methylcyclohex-3-ene-1-carboxylic acid?

The IUPAC name of 4-[[[5-[(4-fluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]-1-methylcyclohex-3-ene-1-carboxylic acid (CID 70852287) is 4-[[[5-[(4-fluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]-1-methylcyclohex-3-ene-1-carboxylic acid.

What is the SMILES notation for 4-[[[5-[(4-fluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]-1-methylcyclohex-3-ene-1-carboxylic acid?

The canonical SMILES for 4-[[[5-[(4-fluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]-1-methylcyclohex-3-ene-1-carboxylic acid is CC1(C(=O)O)CC=C(CNC(=O)c2cc(C(=O)NCc3ccc(F)cc3)nc3ccnn23)CC1.

What is the InChIKey of 4-[[[5-[(4-fluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]-1-methylcyclohex-3-ene-1-carboxylic acid?

The InChIKey is IIKCCWRLNHBWNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24FN5O4/c1-24(23(33)34)9-6-16(7-10-24)14-27-22(32)19-12-18(29-20-8-11-28-30(19)20)21(31)26-13-15-2-4-17(25)5-3-15/h2-6,8,11-12H,7,9-10,13-14H2,1H3,(H,26,31)(H,27,32)(H,33,34).

What are the key properties of 4-[[[5-[(4-fluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]-1-methylcyclohex-3-ene-1-carboxylic acid?

4-[[[5-[(4-fluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]-1-methylcyclohex-3-ene-1-carboxylic acid has a molecular weight of 465.49 g/mol, XLogP of 2.73, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[[5-[(4-fluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]-1-methylcyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 70852287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).