5-[(2-chloro-4-fluoro-5-pyridin-2-ylbenzoyl)amino]-N-(2-morpholin-4-ylethyl)-1-phenylpyrazole-3-carboxamide

C28H26ClFN6O3 — CID 126962864

About 5-[(2-chloro-4-fluoro-5-pyridin-2-ylbenzoyl)amino]-N-(2-morpholin-4-ylethyl)-1-phenylpyrazole-3-carboxamide

5-[(2-chloro-4-fluoro-5-pyridin-2-ylbenzoyl)amino]-N-(2-morpholin-4-ylethyl)-1-phenylpyrazole-3-carboxamide (PubChem CID 126962864) has the molecular formula C28H26ClFN6O3 and a molecular weight of 549.01 g/mol. Its IUPAC name is 5-[(2-chloro-4-fluoro-5-pyridin-2-ylbenzoyl)amino]-N-(2-morpholin-4-ylethyl)-1-phenylpyrazole-3-carboxamide.

Molecular Properties

• Compound Name: 5-[(2-chloro-4-fluoro-5-pyridin-2-ylbenzoyl)amino]-N-(2-morpholin-4-ylethyl)-1-phenylpyrazole-3-carboxamide
• PubChem CID: 126962864
• Molecular Formula: C28H26ClFN6O3
• Molecular Weight: 549.01 g/mol
• Exact Mass: 548.17
• IUPAC Name: 5-[(2-chloro-4-fluoro-5-pyridin-2-ylbenzoyl)amino]-N-(2-morpholin-4-ylethyl)-1-phenylpyrazole-3-carboxamide
• SMILES: O=C(NCCN1CCOCC1)c1cc(NC(=O)c2cc(-c3ccccn3)c(F)cc2Cl)n(-c2ccccc2)n1
• InChI: InChI=1S/C28H26ClFN6O3/c29-22-17-23(30)21(24-8-4-5-9-31-24)16-20(22)27(37)33-26-18-25(34-36(26)19-6-2-1-3-7-19)28(38)32-10-11-35-12-14-39-15-13-35/h1-9,16-18H,10-15H2,(H,32,38)(H,33,37)
• InChIKey: VPPSVWJFYPPEBY-UHFFFAOYSA-N
• XLogP: 4.04
• TPSA: 101.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.01
LogP ≤ 5	4.04
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-(2-morpholin-4-ylethyl)-1-phenylpyrazole-3-carboxamide?

The IUPAC name of 5-[(2-chloro-4-fluoro-5-pyridin-2-ylbenzoyl)amino]-N-(2-morpholin-4-ylethyl)-1-phenylpyrazole-3-carboxamide (CID 126962864) is 5-[(2-chloro-4-fluoro-5-pyridin-2-ylbenzoyl)amino]-N-(2-morpholin-4-ylethyl)-1-phenylpyrazole-3-carboxamide.

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

The canonical SMILES for 5-[(2-chloro-4-fluoro-5-pyridin-2-ylbenzoyl)amino]-N-(2-morpholin-4-ylethyl)-1-phenylpyrazole-3-carboxamide is O=C(NCCN1CCOCC1)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-(2-morpholin-4-ylethyl)-1-phenylpyrazole-3-carboxamide?

The InChIKey is VPPSVWJFYPPEBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26ClFN6O3/c29-22-17-23(30)21(24-8-4-5-9-31-24)16-20(22)27(37)33-26-18-25(34-36(26)19-6-2-1-3-7-19)28(38)32-10-11-35-12-14-39-15-13-35/h1-9,16-18H,10-15H2,(H,32,38)(H,33,37).

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

5-[(2-chloro-4-fluoro-5-pyridin-2-ylbenzoyl)amino]-N-(2-morpholin-4-ylethyl)-1-phenylpyrazole-3-carboxamide has a molecular weight of 549.01 g/mol, XLogP of 4.04, 8 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-(2-morpholin-4-ylethyl)-1-phenylpyrazole-3-carboxamide is sourced from PubChem (CID 126962864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).