3-[5-(2-fluoro-6-nitroanilino)indazol-1-yl]-N-(2-morpholin-4-ylethyl)benzamide

C26H25FN6O4 — CID 117076085

About 3-[5-(2-fluoro-6-nitroanilino)indazol-1-yl]-N-(2-morpholin-4-ylethyl)benzamide

3-[5-(2-fluoro-6-nitroanilino)indazol-1-yl]-N-(2-morpholin-4-ylethyl)benzamide (PubChem CID 117076085) has the molecular formula C26H25FN6O4 and a molecular weight of 504.52 g/mol. Its IUPAC name is 3-[5-(2-fluoro-6-nitroanilino)indazol-1-yl]-N-(2-morpholin-4-ylethyl)benzamide.

Molecular Properties

• Compound Name: 3-[5-(2-fluoro-6-nitroanilino)indazol-1-yl]-N-(2-morpholin-4-ylethyl)benzamide
• PubChem CID: 117076085
• Molecular Formula: C26H25FN6O4
• Molecular Weight: 504.52 g/mol
• Exact Mass: 504.19
• IUPAC Name: 3-[5-(2-fluoro-6-nitroanilino)indazol-1-yl]-N-(2-morpholin-4-ylethyl)benzamide
• SMILES: O=C(NCCN1CCOCC1)c1cccc(-n2ncc3cc(Nc4c(F)cccc4[N+](=O)[O-])ccc32)c1
• InChI: InChI=1S/C26H25FN6O4/c27-22-5-2-6-24(33(35)36)25(22)30-20-7-8-23-19(15-20)17-29-32(23)21-4-1-3-18(16-21)26(34)28-9-10-31-11-13-37-14-12-31/h1-8,15-17,30H,9-14H2,(H,28,34)
• InChIKey: SZZIJEKKFWNTMI-UHFFFAOYSA-N
• XLogP: 3.88
• TPSA: 114.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.52
LogP ≤ 5	3.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[5-(2-fluoro-6-nitroanilino)indazol-1-yl]-N-(2-morpholin-4-ylethyl)benzamide?

The IUPAC name of 3-[5-(2-fluoro-6-nitroanilino)indazol-1-yl]-N-(2-morpholin-4-ylethyl)benzamide (CID 117076085) is 3-[5-(2-fluoro-6-nitroanilino)indazol-1-yl]-N-(2-morpholin-4-ylethyl)benzamide.

What is the SMILES notation for 3-[5-(2-fluoro-6-nitroanilino)indazol-1-yl]-N-(2-morpholin-4-ylethyl)benzamide?

The canonical SMILES for 3-[5-(2-fluoro-6-nitroanilino)indazol-1-yl]-N-(2-morpholin-4-ylethyl)benzamide is O=C(NCCN1CCOCC1)c1cccc(-n2ncc3cc(Nc4c(F)cccc4[N+](=O)[O-])ccc32)c1.

What is the InChIKey of 3-[5-(2-fluoro-6-nitroanilino)indazol-1-yl]-N-(2-morpholin-4-ylethyl)benzamide?

The InChIKey is SZZIJEKKFWNTMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25FN6O4/c27-22-5-2-6-24(33(35)36)25(22)30-20-7-8-23-19(15-20)17-29-32(23)21-4-1-3-18(16-21)26(34)28-9-10-31-11-13-37-14-12-31/h1-8,15-17,30H,9-14H2,(H,28,34).

What are the key properties of 3-[5-(2-fluoro-6-nitroanilino)indazol-1-yl]-N-(2-morpholin-4-ylethyl)benzamide?

3-[5-(2-fluoro-6-nitroanilino)indazol-1-yl]-N-(2-morpholin-4-ylethyl)benzamide has a molecular weight of 504.52 g/mol, XLogP of 3.88, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-(2-fluoro-6-nitroanilino)indazol-1-yl]-N-(2-morpholin-4-ylethyl)benzamide is sourced from PubChem (CID 117076085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).