N-[5-(4-fluoro-6-methoxy-1H-benzimidazol-2-yl)-1-methylpyrazol-3-yl]-6-[4-(oxetan-3-yl)piperazin-1-yl]pyridine-3-carboxamide

C25H27FN8O3 — CID 163228362

About N-[5-(4-fluoro-6-methoxy-1H-benzimidazol-2-yl)-1-methylpyrazol-3-yl]-6-[4-(oxetan-3-yl)piperazin-1-yl]pyridine-3-carboxamide

N-[5-(4-fluoro-6-methoxy-1H-benzimidazol-2-yl)-1-methylpyrazol-3-yl]-6-[4-(oxetan-3-yl)piperazin-1-yl]pyridine-3-carboxamide (PubChem CID 163228362) has the molecular formula C25H27FN8O3 and a molecular weight of 506.54 g/mol. Its IUPAC name is N-[5-(4-fluoro-6-methoxy-1H-benzimidazol-2-yl)-1-methylpyrazol-3-yl]-6-[4-(oxetan-3-yl)piperazin-1-yl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[5-(4-fluoro-6-methoxy-1H-benzimidazol-2-yl)-1-methylpyrazol-3-yl]-6-[4-(oxetan-3-yl)piperazin-1-yl]pyridine-3-carboxamide
• PubChem CID: 163228362
• Molecular Formula: C25H27FN8O3
• Molecular Weight: 506.54 g/mol
• Exact Mass: 506.22
• IUPAC Name: N-[5-(4-fluoro-6-methoxy-1H-benzimidazol-2-yl)-1-methylpyrazol-3-yl]-6-[4-(oxetan-3-yl)piperazin-1-yl]pyridine-3-carboxamide
• SMILES: COc1cc(F)c2nc(-c3cc(NC(=O)c4ccc(N5CCN(C6COC6)CC5)nc4)nn3C)[nH]c2c1
• InChI: InChI=1S/C25H27FN8O3/c1-32-20(24-28-19-10-17(36-2)9-18(26)23(19)30-24)11-21(31-32)29-25(35)15-3-4-22(27-12-15)34-7-5-33(6-8-34)16-13-37-14-16/h3-4,9-12,16H,5-8,13-14H2,1-2H3,(H,28,30)(H,29,31,35)
• InChIKey: LOWNTZMEJZUBRF-UHFFFAOYSA-N
• XLogP: 2.28
• TPSA: 113.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.54
LogP ≤ 5	2.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[5-(4-fluoro-6-methoxy-1H-benzimidazol-2-yl)-1-methylpyrazol-3-yl]-6-[4-(oxetan-3-yl)piperazin-1-yl]pyridine-3-carboxamide?

The IUPAC name of N-[5-(4-fluoro-6-methoxy-1H-benzimidazol-2-yl)-1-methylpyrazol-3-yl]-6-[4-(oxetan-3-yl)piperazin-1-yl]pyridine-3-carboxamide (CID 163228362) is N-[5-(4-fluoro-6-methoxy-1H-benzimidazol-2-yl)-1-methylpyrazol-3-yl]-6-[4-(oxetan-3-yl)piperazin-1-yl]pyridine-3-carboxamide.

What is the SMILES notation for N-[5-(4-fluoro-6-methoxy-1H-benzimidazol-2-yl)-1-methylpyrazol-3-yl]-6-[4-(oxetan-3-yl)piperazin-1-yl]pyridine-3-carboxamide?

The canonical SMILES for N-[5-(4-fluoro-6-methoxy-1H-benzimidazol-2-yl)-1-methylpyrazol-3-yl]-6-[4-(oxetan-3-yl)piperazin-1-yl]pyridine-3-carboxamide is COc1cc(F)c2nc(-c3cc(NC(=O)c4ccc(N5CCN(C6COC6)CC5)nc4)nn3C)[nH]c2c1.

What is the InChIKey of N-[5-(4-fluoro-6-methoxy-1H-benzimidazol-2-yl)-1-methylpyrazol-3-yl]-6-[4-(oxetan-3-yl)piperazin-1-yl]pyridine-3-carboxamide?

The InChIKey is LOWNTZMEJZUBRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN8O3/c1-32-20(24-28-19-10-17(36-2)9-18(26)23(19)30-24)11-21(31-32)29-25(35)15-3-4-22(27-12-15)34-7-5-33(6-8-34)16-13-37-14-16/h3-4,9-12,16H,5-8,13-14H2,1-2H3,(H,28,30)(H,29,31,35).

What are the key properties of N-[5-(4-fluoro-6-methoxy-1H-benzimidazol-2-yl)-1-methylpyrazol-3-yl]-6-[4-(oxetan-3-yl)piperazin-1-yl]pyridine-3-carboxamide?

N-[5-(4-fluoro-6-methoxy-1H-benzimidazol-2-yl)-1-methylpyrazol-3-yl]-6-[4-(oxetan-3-yl)piperazin-1-yl]pyridine-3-carboxamide has a molecular weight of 506.54 g/mol, XLogP of 2.28, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-(4-fluoro-6-methoxy-1H-benzimidazol-2-yl)-1-methylpyrazol-3-yl]-6-[4-(oxetan-3-yl)piperazin-1-yl]pyridine-3-carboxamide is sourced from PubChem (CID 163228362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).