5-[(2-chloro-4-fluoro-5-pyridin-2-ylbenzoyl)amino]-N-(1,3-oxazol-2-ylmethyl)-1-phenylpyrazole-3-carboxamide

C26H18ClFN6O3 — CID 126962741

About 5-[(2-chloro-4-fluoro-5-pyridin-2-ylbenzoyl)amino]-N-(1,3-oxazol-2-ylmethyl)-1-phenylpyrazole-3-carboxamide

5-[(2-chloro-4-fluoro-5-pyridin-2-ylbenzoyl)amino]-N-(1,3-oxazol-2-ylmethyl)-1-phenylpyrazole-3-carboxamide (PubChem CID 126962741) has the molecular formula C26H18ClFN6O3 and a molecular weight of 516.92 g/mol. Its IUPAC name is 5-[(2-chloro-4-fluoro-5-pyridin-2-ylbenzoyl)amino]-N-(1,3-oxazol-2-ylmethyl)-1-phenylpyrazole-3-carboxamide.

Molecular Properties

• Compound Name: 5-[(2-chloro-4-fluoro-5-pyridin-2-ylbenzoyl)amino]-N-(1,3-oxazol-2-ylmethyl)-1-phenylpyrazole-3-carboxamide
• PubChem CID: 126962741
• Molecular Formula: C26H18ClFN6O3
• Molecular Weight: 516.92 g/mol
• Exact Mass: 516.11
• IUPAC Name: 5-[(2-chloro-4-fluoro-5-pyridin-2-ylbenzoyl)amino]-N-(1,3-oxazol-2-ylmethyl)-1-phenylpyrazole-3-carboxamide
• SMILES: O=C(NCc1ncco1)c1cc(NC(=O)c2cc(-c3ccccn3)c(F)cc2Cl)n(-c2ccccc2)n1
• InChI: InChI=1S/C26H18ClFN6O3/c27-19-13-20(28)18(21-8-4-5-9-29-21)12-17(19)25(35)32-23-14-22(26(36)31-15-24-30-10-11-37-24)33-34(23)16-6-2-1-3-7-16/h1-14H,15H2,(H,31,36)(H,32,35)
• InChIKey: NQFXJRHONOBXIF-UHFFFAOYSA-N
• XLogP: 4.90
• TPSA: 114.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.92
LogP ≤ 5	4.90
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-(1,3-oxazol-2-ylmethyl)-1-phenylpyrazole-3-carboxamide?

The IUPAC name of 5-[(2-chloro-4-fluoro-5-pyridin-2-ylbenzoyl)amino]-N-(1,3-oxazol-2-ylmethyl)-1-phenylpyrazole-3-carboxamide (CID 126962741) is 5-[(2-chloro-4-fluoro-5-pyridin-2-ylbenzoyl)amino]-N-(1,3-oxazol-2-ylmethyl)-1-phenylpyrazole-3-carboxamide.

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

The canonical SMILES for 5-[(2-chloro-4-fluoro-5-pyridin-2-ylbenzoyl)amino]-N-(1,3-oxazol-2-ylmethyl)-1-phenylpyrazole-3-carboxamide is O=C(NCc1ncco1)c1cc(NC(=O)c2cc(-c3ccccn3)c(F)cc2Cl)n(-c2ccccc2)n1.

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

The InChIKey is NQFXJRHONOBXIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18ClFN6O3/c27-19-13-20(28)18(21-8-4-5-9-29-21)12-17(19)25(35)32-23-14-22(26(36)31-15-24-30-10-11-37-24)33-34(23)16-6-2-1-3-7-16/h1-14H,15H2,(H,31,36)(H,32,35).

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

5-[(2-chloro-4-fluoro-5-pyridin-2-ylbenzoyl)amino]-N-(1,3-oxazol-2-ylmethyl)-1-phenylpyrazole-3-carboxamide has a molecular weight of 516.92 g/mol, XLogP of 4.90, 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-(1,3-oxazol-2-ylmethyl)-1-phenylpyrazole-3-carboxamide is sourced from PubChem (CID 126962741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).