5-[(2-chloro-4-fluoro-5-pyridin-2-ylbenzoyl)amino]-N-[1-(1-methylimidazol-4-yl)ethyl]-1-phenylpyrazole-3-carboxamide

C28H23ClFN7O2 — CID 126962853

About 5-[(2-chloro-4-fluoro-5-pyridin-2-ylbenzoyl)amino]-N-[1-(1-methylimidazol-4-yl)ethyl]-1-phenylpyrazole-3-carboxamide

5-[(2-chloro-4-fluoro-5-pyridin-2-ylbenzoyl)amino]-N-[1-(1-methylimidazol-4-yl)ethyl]-1-phenylpyrazole-3-carboxamide (PubChem CID 126962853) has the molecular formula C28H23ClFN7O2 and a molecular weight of 543.99 g/mol. Its IUPAC name is 5-[(2-chloro-4-fluoro-5-pyridin-2-ylbenzoyl)amino]-N-[1-(1-methylimidazol-4-yl)ethyl]-1-phenylpyrazole-3-carboxamide.

Molecular Properties

• Compound Name: 5-[(2-chloro-4-fluoro-5-pyridin-2-ylbenzoyl)amino]-N-[1-(1-methylimidazol-4-yl)ethyl]-1-phenylpyrazole-3-carboxamide
• PubChem CID: 126962853
• Molecular Formula: C28H23ClFN7O2
• Molecular Weight: 543.99 g/mol
• Exact Mass: 543.16
• IUPAC Name: 5-[(2-chloro-4-fluoro-5-pyridin-2-ylbenzoyl)amino]-N-[1-(1-methylimidazol-4-yl)ethyl]-1-phenylpyrazole-3-carboxamide
• SMILES: CC(NC(=O)c1cc(NC(=O)c2cc(-c3ccccn3)c(F)cc2Cl)n(-c2ccccc2)n1)c1cn(C)cn1
• InChI: InChI=1S/C28H23ClFN7O2/c1-17(25-15-36(2)16-32-25)33-28(39)24-14-26(37(35-24)18-8-4-3-5-9-18)34-27(38)19-12-20(22(30)13-21(19)29)23-10-6-7-11-31-23/h3-17H,1-2H3,(H,33,39)(H,34,38)
• InChIKey: CMWOJCYMANIZIO-UHFFFAOYSA-N
• XLogP: 5.20
• TPSA: 106.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.99
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-[(2-chloro-4-fluoro-5-pyridin-2-ylbenzoyl)amino]-N-[1-(1-methylimidazol-4-yl)ethyl]-1-phenylpyrazole-3-carboxamide?

The IUPAC name of 5-[(2-chloro-4-fluoro-5-pyridin-2-ylbenzoyl)amino]-N-[1-(1-methylimidazol-4-yl)ethyl]-1-phenylpyrazole-3-carboxamide (CID 126962853) is 5-[(2-chloro-4-fluoro-5-pyridin-2-ylbenzoyl)amino]-N-[1-(1-methylimidazol-4-yl)ethyl]-1-phenylpyrazole-3-carboxamide.

What is the SMILES notation for 5-[(2-chloro-4-fluoro-5-pyridin-2-ylbenzoyl)amino]-N-[1-(1-methylimidazol-4-yl)ethyl]-1-phenylpyrazole-3-carboxamide?

The canonical SMILES for 5-[(2-chloro-4-fluoro-5-pyridin-2-ylbenzoyl)amino]-N-[1-(1-methylimidazol-4-yl)ethyl]-1-phenylpyrazole-3-carboxamide is CC(NC(=O)c1cc(NC(=O)c2cc(-c3ccccn3)c(F)cc2Cl)n(-c2ccccc2)n1)c1cn(C)cn1.

What is the InChIKey of 5-[(2-chloro-4-fluoro-5-pyridin-2-ylbenzoyl)amino]-N-[1-(1-methylimidazol-4-yl)ethyl]-1-phenylpyrazole-3-carboxamide?

The InChIKey is CMWOJCYMANIZIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23ClFN7O2/c1-17(25-15-36(2)16-32-25)33-28(39)24-14-26(37(35-24)18-8-4-3-5-9-18)34-27(38)19-12-20(22(30)13-21(19)29)23-10-6-7-11-31-23/h3-17H,1-2H3,(H,33,39)(H,34,38).

What are the key properties of 5-[(2-chloro-4-fluoro-5-pyridin-2-ylbenzoyl)amino]-N-[1-(1-methylimidazol-4-yl)ethyl]-1-phenylpyrazole-3-carboxamide?

5-[(2-chloro-4-fluoro-5-pyridin-2-ylbenzoyl)amino]-N-[1-(1-methylimidazol-4-yl)ethyl]-1-phenylpyrazole-3-carboxamide has a molecular weight of 543.99 g/mol, XLogP of 5.20, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(2-chloro-4-fluoro-5-pyridin-2-ylbenzoyl)amino]-N-[1-(1-methylimidazol-4-yl)ethyl]-1-phenylpyrazole-3-carboxamide is sourced from PubChem (CID 126962853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).