2-[[5-[(2-chloro-4-fluoro-5-pyridin-2-ylbenzoyl)amino]-1-phenylpyrazole-3-carbonyl]amino]ethyl dihydrogen phosphate

C24H20ClFN5O6P — CID 118497020

About 2-[[5-[(2-chloro-4-fluoro-5-pyridin-2-ylbenzoyl)amino]-1-phenylpyrazole-3-carbonyl]amino]ethyl dihydrogen phosphate

2-[[5-[(2-chloro-4-fluoro-5-pyridin-2-ylbenzoyl)amino]-1-phenylpyrazole-3-carbonyl]amino]ethyl dihydrogen phosphate (PubChem CID 118497020) has the molecular formula C24H20ClFN5O6P and a molecular weight of 559.88 g/mol. Its IUPAC name is 2-[[5-[(2-chloro-4-fluoro-5-pyridin-2-ylbenzoyl)amino]-1-phenylpyrazole-3-carbonyl]amino]ethyl dihydrogen phosphate.

Molecular Properties

• Compound Name: 2-[[5-[(2-chloro-4-fluoro-5-pyridin-2-ylbenzoyl)amino]-1-phenylpyrazole-3-carbonyl]amino]ethyl dihydrogen phosphate
• PubChem CID: 118497020
• Molecular Formula: C24H20ClFN5O6P
• Molecular Weight: 559.88 g/mol
• Exact Mass: 559.08
• IUPAC Name: 2-[[5-[(2-chloro-4-fluoro-5-pyridin-2-ylbenzoyl)amino]-1-phenylpyrazole-3-carbonyl]amino]ethyl dihydrogen phosphate
• SMILES: O=C(NCCOP(=O)(O)O)c1cc(NC(=O)c2cc(-c3ccccn3)c(F)cc2Cl)n(-c2ccccc2)n1
• InChI: InChI=1S/C24H20ClFN5O6P/c25-18-13-19(26)17(20-8-4-5-9-27-20)12-16(18)23(32)29-22-14-21(24(33)28-10-11-37-38(34,35)36)30-31(22)15-6-2-1-3-7-15/h1-9,12-14H,10-11H2,(H,28,33)(H,29,32)(H2,34,35,36)
• InChIKey: QNSCVMKDBCGFJJ-UHFFFAOYSA-N
• XLogP: 3.82
• TPSA: 155.67 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.88
LogP ≤ 5	3.82
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(2-chloro-4-fluoro-5-pyridin-2-ylbenzoyl)amino]-1-phenylpyrazole-3-carbonyl]amino]ethyl dihydrogen phosphate?

The IUPAC name of 2-[[5-[(2-chloro-4-fluoro-5-pyridin-2-ylbenzoyl)amino]-1-phenylpyrazole-3-carbonyl]amino]ethyl dihydrogen phosphate (CID 118497020) is 2-[[5-[(2-chloro-4-fluoro-5-pyridin-2-ylbenzoyl)amino]-1-phenylpyrazole-3-carbonyl]amino]ethyl dihydrogen phosphate.

What is the SMILES notation for 2-[[5-[(2-chloro-4-fluoro-5-pyridin-2-ylbenzoyl)amino]-1-phenylpyrazole-3-carbonyl]amino]ethyl dihydrogen phosphate?

The canonical SMILES for 2-[[5-[(2-chloro-4-fluoro-5-pyridin-2-ylbenzoyl)amino]-1-phenylpyrazole-3-carbonyl]amino]ethyl dihydrogen phosphate is O=C(NCCOP(=O)(O)O)c1cc(NC(=O)c2cc(-c3ccccn3)c(F)cc2Cl)n(-c2ccccc2)n1.

What is the InChIKey of 2-[[5-[(2-chloro-4-fluoro-5-pyridin-2-ylbenzoyl)amino]-1-phenylpyrazole-3-carbonyl]amino]ethyl dihydrogen phosphate?

The InChIKey is QNSCVMKDBCGFJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClFN5O6P/c25-18-13-19(26)17(20-8-4-5-9-27-20)12-16(18)23(32)29-22-14-21(24(33)28-10-11-37-38(34,35)36)30-31(22)15-6-2-1-3-7-15/h1-9,12-14H,10-11H2,(H,28,33)(H,29,32)(H2,34,35,36).

What are the key properties of 2-[[5-[(2-chloro-4-fluoro-5-pyridin-2-ylbenzoyl)amino]-1-phenylpyrazole-3-carbonyl]amino]ethyl dihydrogen phosphate?

2-[[5-[(2-chloro-4-fluoro-5-pyridin-2-ylbenzoyl)amino]-1-phenylpyrazole-3-carbonyl]amino]ethyl dihydrogen phosphate has a molecular weight of 559.88 g/mol, XLogP of 3.82, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-[(2-chloro-4-fluoro-5-pyridin-2-ylbenzoyl)amino]-1-phenylpyrazole-3-carbonyl]amino]ethyl dihydrogen phosphate is sourced from PubChem (CID 118497020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).