4-[[[5-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-6-fluoropyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]-1-methylcyclohex-3-ene-1-carboxylic acid

C24H22ClF2N5O4 — CID 70852371

About 4-[[[5-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-6-fluoropyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]-1-methylcyclohex-3-ene-1-carboxylic acid

4-[[[5-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-6-fluoropyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]-1-methylcyclohex-3-ene-1-carboxylic acid (PubChem CID 70852371) has the molecular formula C24H22ClF2N5O4 and a molecular weight of 517.92 g/mol. Its IUPAC name is 4-[[[5-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-6-fluoropyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]-1-methylcyclohex-3-ene-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[[[5-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-6-fluoropyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]-1-methylcyclohex-3-ene-1-carboxylic acid
• PubChem CID: 70852371
• Molecular Formula: C24H22ClF2N5O4
• Molecular Weight: 517.92 g/mol
• Exact Mass: 517.13
• IUPAC Name: 4-[[[5-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-6-fluoropyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]-1-methylcyclohex-3-ene-1-carboxylic acid
• SMILES: CC1(C(=O)O)CC=C(CNC(=O)c2c(F)c(C(=O)NCc3ccc(F)c(Cl)c3)nc3ccnn23)CC1
• InChI: InChI=1S/C24H22ClF2N5O4/c1-24(23(35)36)7-4-13(5-8-24)11-29-22(34)20-18(27)19(31-17-6-9-30-32(17)20)21(33)28-12-14-2-3-16(26)15(25)10-14/h2-4,6,9-10H,5,7-8,11-12H2,1H3,(H,28,33)(H,29,34)(H,35,36)
• InChIKey: ZSIYMNWBAHLKQH-UHFFFAOYSA-N
• XLogP: 3.52
• TPSA: 125.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.92
LogP ≤ 5	3.52
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-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-6-fluoropyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]-1-methylcyclohex-3-ene-1-carboxylic acid?

The IUPAC name of 4-[[[5-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-6-fluoropyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]-1-methylcyclohex-3-ene-1-carboxylic acid (CID 70852371) is 4-[[[5-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-6-fluoropyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]-1-methylcyclohex-3-ene-1-carboxylic acid.

What is the SMILES notation for 4-[[[5-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-6-fluoropyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]-1-methylcyclohex-3-ene-1-carboxylic acid?

The canonical SMILES for 4-[[[5-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-6-fluoropyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]-1-methylcyclohex-3-ene-1-carboxylic acid is CC1(C(=O)O)CC=C(CNC(=O)c2c(F)c(C(=O)NCc3ccc(F)c(Cl)c3)nc3ccnn23)CC1.

What is the InChIKey of 4-[[[5-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-6-fluoropyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]-1-methylcyclohex-3-ene-1-carboxylic acid?

The InChIKey is ZSIYMNWBAHLKQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClF2N5O4/c1-24(23(35)36)7-4-13(5-8-24)11-29-22(34)20-18(27)19(31-17-6-9-30-32(17)20)21(33)28-12-14-2-3-16(26)15(25)10-14/h2-4,6,9-10H,5,7-8,11-12H2,1H3,(H,28,33)(H,29,34)(H,35,36).

What are the key properties of 4-[[[5-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-6-fluoropyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]-1-methylcyclohex-3-ene-1-carboxylic acid?

4-[[[5-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-6-fluoropyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]-1-methylcyclohex-3-ene-1-carboxylic acid has a molecular weight of 517.92 g/mol, XLogP of 3.52, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[[5-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-6-fluoropyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]-1-methylcyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 70852371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).