N-[1-(3H-benzimidazole-5-carbonyl)piperidin-4-yl]-2-fluoro-5-[(5-oxo-2,3,4,6-tetrahydro-1H-pyrido[2,3-d]pyridazin-8-yl)methyl]benzamide

C28H28FN7O3 — CID 25119071

About N-[1-(3H-benzimidazole-5-carbonyl)piperidin-4-yl]-2-fluoro-5-[(5-oxo-2,3,4,6-tetrahydro-1H-pyrido[2,3-d]pyridazin-8-yl)methyl]benzamide

N-[1-(3H-benzimidazole-5-carbonyl)piperidin-4-yl]-2-fluoro-5-[(5-oxo-2,3,4,6-tetrahydro-1H-pyrido[2,3-d]pyridazin-8-yl)methyl]benzamide (PubChem CID 25119071) has the molecular formula C28H28FN7O3 and a molecular weight of 529.58 g/mol. Its IUPAC name is N-[1-(3H-benzimidazole-5-carbonyl)piperidin-4-yl]-2-fluoro-5-[(5-oxo-2,3,4,6-tetrahydro-1H-pyrido[2,3-d]pyridazin-8-yl)methyl]benzamide.

Molecular Properties

• Compound Name: N-[1-(3H-benzimidazole-5-carbonyl)piperidin-4-yl]-2-fluoro-5-[(5-oxo-2,3,4,6-tetrahydro-1H-pyrido[2,3-d]pyridazin-8-yl)methyl]benzamide
• PubChem CID: 25119071
• Molecular Formula: C28H28FN7O3
• Molecular Weight: 529.58 g/mol
• Exact Mass: 529.22
• IUPAC Name: N-[1-(3H-benzimidazole-5-carbonyl)piperidin-4-yl]-2-fluoro-5-[(5-oxo-2,3,4,6-tetrahydro-1H-pyrido[2,3-d]pyridazin-8-yl)methyl]benzamide
• SMILES: O=C(NC1CCN(C(=O)c2ccc3nc[nH]c3c2)CC1)c1cc(Cc2n[nH]c(=O)c3c2NCCC3)ccc1F
• InChI: InChI=1S/C28H28FN7O3/c29-21-5-3-16(13-24-25-19(2-1-9-30-25)27(38)35-34-24)12-20(21)26(37)33-18-7-10-36(11-8-18)28(39)17-4-6-22-23(14-17)32-15-31-22/h3-6,12,14-15,18,30H,1-2,7-11,13H2,(H,31,32)(H,33,37)(H,35,38)
• InChIKey: SLUJDDSDOXSLCL-UHFFFAOYSA-N
• XLogP: 2.77
• TPSA: 135.87 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.58
LogP ≤ 5	2.77
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[1-(3H-benzimidazole-5-carbonyl)piperidin-4-yl]-2-fluoro-5-[(5-oxo-2,3,4,6-tetrahydro-1H-pyrido[2,3-d]pyridazin-8-yl)methyl]benzamide?

The IUPAC name of N-[1-(3H-benzimidazole-5-carbonyl)piperidin-4-yl]-2-fluoro-5-[(5-oxo-2,3,4,6-tetrahydro-1H-pyrido[2,3-d]pyridazin-8-yl)methyl]benzamide (CID 25119071) is N-[1-(3H-benzimidazole-5-carbonyl)piperidin-4-yl]-2-fluoro-5-[(5-oxo-2,3,4,6-tetrahydro-1H-pyrido[2,3-d]pyridazin-8-yl)methyl]benzamide.

What is the SMILES notation for N-[1-(3H-benzimidazole-5-carbonyl)piperidin-4-yl]-2-fluoro-5-[(5-oxo-2,3,4,6-tetrahydro-1H-pyrido[2,3-d]pyridazin-8-yl)methyl]benzamide?

The canonical SMILES for N-[1-(3H-benzimidazole-5-carbonyl)piperidin-4-yl]-2-fluoro-5-[(5-oxo-2,3,4,6-tetrahydro-1H-pyrido[2,3-d]pyridazin-8-yl)methyl]benzamide is O=C(NC1CCN(C(=O)c2ccc3nc[nH]c3c2)CC1)c1cc(Cc2n[nH]c(=O)c3c2NCCC3)ccc1F.

What is the InChIKey of N-[1-(3H-benzimidazole-5-carbonyl)piperidin-4-yl]-2-fluoro-5-[(5-oxo-2,3,4,6-tetrahydro-1H-pyrido[2,3-d]pyridazin-8-yl)methyl]benzamide?

The InChIKey is SLUJDDSDOXSLCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28FN7O3/c29-21-5-3-16(13-24-25-19(2-1-9-30-25)27(38)35-34-24)12-20(21)26(37)33-18-7-10-36(11-8-18)28(39)17-4-6-22-23(14-17)32-15-31-22/h3-6,12,14-15,18,30H,1-2,7-11,13H2,(H,31,32)(H,33,37)(H,35,38).

What are the key properties of N-[1-(3H-benzimidazole-5-carbonyl)piperidin-4-yl]-2-fluoro-5-[(5-oxo-2,3,4,6-tetrahydro-1H-pyrido[2,3-d]pyridazin-8-yl)methyl]benzamide?

N-[1-(3H-benzimidazole-5-carbonyl)piperidin-4-yl]-2-fluoro-5-[(5-oxo-2,3,4,6-tetrahydro-1H-pyrido[2,3-d]pyridazin-8-yl)methyl]benzamide has a molecular weight of 529.58 g/mol, XLogP of 2.77, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(3H-benzimidazole-5-carbonyl)piperidin-4-yl]-2-fluoro-5-[(5-oxo-2,3,4,6-tetrahydro-1H-pyrido[2,3-d]pyridazin-8-yl)methyl]benzamide is sourced from PubChem (CID 25119071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).