N-[2-[2-(2-benzamidoethylamino)-2-oxoethyl]indazol-5-yl]-5-fluoro-6-(1-methylpyrazol-4-yl)pyridine-2-carboxamide

C28H25FN8O3 — CID 144865207

About N-[2-[2-(2-benzamidoethylamino)-2-oxoethyl]indazol-5-yl]-5-fluoro-6-(1-methylpyrazol-4-yl)pyridine-2-carboxamide

N-[2-[2-(2-benzamidoethylamino)-2-oxoethyl]indazol-5-yl]-5-fluoro-6-(1-methylpyrazol-4-yl)pyridine-2-carboxamide (PubChem CID 144865207) has the molecular formula C28H25FN8O3 and a molecular weight of 540.56 g/mol. Its IUPAC name is N-[2-[2-(2-benzamidoethylamino)-2-oxoethyl]indazol-5-yl]-5-fluoro-6-(1-methylpyrazol-4-yl)pyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-[2-[2-(2-benzamidoethylamino)-2-oxoethyl]indazol-5-yl]-5-fluoro-6-(1-methylpyrazol-4-yl)pyridine-2-carboxamide
• PubChem CID: 144865207
• Molecular Formula: C28H25FN8O3
• Molecular Weight: 540.56 g/mol
• Exact Mass: 540.20
• IUPAC Name: N-[2-[2-(2-benzamidoethylamino)-2-oxoethyl]indazol-5-yl]-5-fluoro-6-(1-methylpyrazol-4-yl)pyridine-2-carboxamide
• SMILES: Cn1cc(-c2nc(C(=O)Nc3ccc4nn(CC(=O)NCCNC(=O)c5ccccc5)cc4c3)ccc2F)cn1
• InChI: InChI=1S/C28H25FN8O3/c1-36-15-20(14-32-36)26-22(29)8-10-24(34-26)28(40)33-21-7-9-23-19(13-21)16-37(35-23)17-25(38)30-11-12-31-27(39)18-5-3-2-4-6-18/h2-10,13-16H,11-12,17H2,1H3,(H,30,38)(H,31,39)(H,33,40)
• InChIKey: CCOHKHNZRKFQOA-UHFFFAOYSA-N
• XLogP: 2.77
• TPSA: 135.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.56
LogP ≤ 5	2.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(2-benzamidoethylamino)-2-oxoethyl]indazol-5-yl]-5-fluoro-6-(1-methylpyrazol-4-yl)pyridine-2-carboxamide?

The IUPAC name of N-[2-[2-(2-benzamidoethylamino)-2-oxoethyl]indazol-5-yl]-5-fluoro-6-(1-methylpyrazol-4-yl)pyridine-2-carboxamide (CID 144865207) is N-[2-[2-(2-benzamidoethylamino)-2-oxoethyl]indazol-5-yl]-5-fluoro-6-(1-methylpyrazol-4-yl)pyridine-2-carboxamide.

What is the SMILES notation for N-[2-[2-(2-benzamidoethylamino)-2-oxoethyl]indazol-5-yl]-5-fluoro-6-(1-methylpyrazol-4-yl)pyridine-2-carboxamide?

The canonical SMILES for N-[2-[2-(2-benzamidoethylamino)-2-oxoethyl]indazol-5-yl]-5-fluoro-6-(1-methylpyrazol-4-yl)pyridine-2-carboxamide is Cn1cc(-c2nc(C(=O)Nc3ccc4nn(CC(=O)NCCNC(=O)c5ccccc5)cc4c3)ccc2F)cn1.

What is the InChIKey of N-[2-[2-(2-benzamidoethylamino)-2-oxoethyl]indazol-5-yl]-5-fluoro-6-(1-methylpyrazol-4-yl)pyridine-2-carboxamide?

The InChIKey is CCOHKHNZRKFQOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25FN8O3/c1-36-15-20(14-32-36)26-22(29)8-10-24(34-26)28(40)33-21-7-9-23-19(13-21)16-37(35-23)17-25(38)30-11-12-31-27(39)18-5-3-2-4-6-18/h2-10,13-16H,11-12,17H2,1H3,(H,30,38)(H,31,39)(H,33,40).

What are the key properties of N-[2-[2-(2-benzamidoethylamino)-2-oxoethyl]indazol-5-yl]-5-fluoro-6-(1-methylpyrazol-4-yl)pyridine-2-carboxamide?

N-[2-[2-(2-benzamidoethylamino)-2-oxoethyl]indazol-5-yl]-5-fluoro-6-(1-methylpyrazol-4-yl)pyridine-2-carboxamide has a molecular weight of 540.56 g/mol, XLogP of 2.77, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-(2-benzamidoethylamino)-2-oxoethyl]indazol-5-yl]-5-fluoro-6-(1-methylpyrazol-4-yl)pyridine-2-carboxamide is sourced from PubChem (CID 144865207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).