5-[[2-chloro-4-fluoro-5-(3-fluoro-2-pyridinyl)benzoyl]amino]-N-[2-(2-hydroxyethoxy)ethyl]-1-phenylpyrazole-3-carboxamide

C26H22ClF2N5O4 — CID 126962963

About 5-[[2-chloro-4-fluoro-5-(3-fluoro-2-pyridinyl)benzoyl]amino]-N-[2-(2-hydroxyethoxy)ethyl]-1-phenylpyrazole-3-carboxamide

5-[[2-chloro-4-fluoro-5-(3-fluoro-2-pyridinyl)benzoyl]amino]-N-[2-(2-hydroxyethoxy)ethyl]-1-phenylpyrazole-3-carboxamide (PubChem CID 126962963) has the molecular formula C26H22ClF2N5O4 and a molecular weight of 541.94 g/mol. Its IUPAC name is 5-[[2-chloro-4-fluoro-5-(3-fluoro-2-pyridinyl)benzoyl]amino]-N-[2-(2-hydroxyethoxy)ethyl]-1-phenylpyrazole-3-carboxamide.

Molecular Properties

• Compound Name: 5-[[2-chloro-4-fluoro-5-(3-fluoro-2-pyridinyl)benzoyl]amino]-N-[2-(2-hydroxyethoxy)ethyl]-1-phenylpyrazole-3-carboxamide
• PubChem CID: 126962963
• Molecular Formula: C26H22ClF2N5O4
• Molecular Weight: 541.94 g/mol
• Exact Mass: 541.13
• IUPAC Name: 5-[[2-chloro-4-fluoro-5-(3-fluoro-2-pyridinyl)benzoyl]amino]-N-[2-(2-hydroxyethoxy)ethyl]-1-phenylpyrazole-3-carboxamide
• SMILES: O=C(NCCOCCO)c1cc(NC(=O)c2cc(-c3ncccc3F)c(F)cc2Cl)n(-c2ccccc2)n1
• InChI: InChI=1S/C26H22ClF2N5O4/c27-19-14-21(29)18(24-20(28)7-4-8-30-24)13-17(19)25(36)32-23-15-22(26(37)31-9-11-38-12-10-35)33-34(23)16-5-2-1-3-6-16/h1-8,13-15,35H,9-12H2,(H,31,37)(H,32,36)
• InChIKey: GWEPOOIDXDBLAI-UHFFFAOYSA-N
• XLogP: 3.86
• TPSA: 118.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.94
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[[2-chloro-4-fluoro-5-(3-fluoro-2-pyridinyl)benzoyl]amino]-N-[2-(2-hydroxyethoxy)ethyl]-1-phenylpyrazole-3-carboxamide?

The IUPAC name of 5-[[2-chloro-4-fluoro-5-(3-fluoro-2-pyridinyl)benzoyl]amino]-N-[2-(2-hydroxyethoxy)ethyl]-1-phenylpyrazole-3-carboxamide (CID 126962963) is 5-[[2-chloro-4-fluoro-5-(3-fluoro-2-pyridinyl)benzoyl]amino]-N-[2-(2-hydroxyethoxy)ethyl]-1-phenylpyrazole-3-carboxamide.

What is the SMILES notation for 5-[[2-chloro-4-fluoro-5-(3-fluoro-2-pyridinyl)benzoyl]amino]-N-[2-(2-hydroxyethoxy)ethyl]-1-phenylpyrazole-3-carboxamide?

The canonical SMILES for 5-[[2-chloro-4-fluoro-5-(3-fluoro-2-pyridinyl)benzoyl]amino]-N-[2-(2-hydroxyethoxy)ethyl]-1-phenylpyrazole-3-carboxamide is O=C(NCCOCCO)c1cc(NC(=O)c2cc(-c3ncccc3F)c(F)cc2Cl)n(-c2ccccc2)n1.

What is the InChIKey of 5-[[2-chloro-4-fluoro-5-(3-fluoro-2-pyridinyl)benzoyl]amino]-N-[2-(2-hydroxyethoxy)ethyl]-1-phenylpyrazole-3-carboxamide?

The InChIKey is GWEPOOIDXDBLAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClF2N5O4/c27-19-14-21(29)18(24-20(28)7-4-8-30-24)13-17(19)25(36)32-23-15-22(26(37)31-9-11-38-12-10-35)33-34(23)16-5-2-1-3-6-16/h1-8,13-15,35H,9-12H2,(H,31,37)(H,32,36).

What are the key properties of 5-[[2-chloro-4-fluoro-5-(3-fluoro-2-pyridinyl)benzoyl]amino]-N-[2-(2-hydroxyethoxy)ethyl]-1-phenylpyrazole-3-carboxamide?

5-[[2-chloro-4-fluoro-5-(3-fluoro-2-pyridinyl)benzoyl]amino]-N-[2-(2-hydroxyethoxy)ethyl]-1-phenylpyrazole-3-carboxamide has a molecular weight of 541.94 g/mol, XLogP of 3.86, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[2-chloro-4-fluoro-5-(3-fluoro-2-pyridinyl)benzoyl]amino]-N-[2-(2-hydroxyethoxy)ethyl]-1-phenylpyrazole-3-carboxamide is sourced from PubChem (CID 126962963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).