ethyl 2-[[3-[[(E)-7-(dimethylamino)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-5,6-difluorobenzimidazole-1-carboxylate

C25H27F2N5O5 — CID 170074504

About ethyl 2-[[3-[[(E)-7-(dimethylamino)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-5,6-difluorobenzimidazole-1-carboxylate

ethyl 2-[[3-[[(E)-7-(dimethylamino)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-5,6-difluorobenzimidazole-1-carboxylate (PubChem CID 170074504) has the molecular formula C25H27F2N5O5 and a molecular weight of 515.52 g/mol. Its IUPAC name is ethyl 2-[[3-[[(E)-7-(dimethylamino)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-5,6-difluorobenzimidazole-1-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[[3-[[(E)-7-(dimethylamino)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-5,6-difluorobenzimidazole-1-carboxylate
• PubChem CID: 170074504
• Molecular Formula: C25H27F2N5O5
• Molecular Weight: 515.52 g/mol
• Exact Mass: 515.20
• IUPAC Name: ethyl 2-[[3-[[(E)-7-(dimethylamino)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-5,6-difluorobenzimidazole-1-carboxylate
• SMILES: CCOC(=O)n1c(Cn2cccc(NC(=O)CCC/C=C/C(=O)N(C)C)c2=O)nc2cc(F)c(F)cc21
• InChI: InChI=1S/C25H27F2N5O5/c1-4-37-25(36)32-20-14-17(27)16(26)13-19(20)28-21(32)15-31-12-8-9-18(24(31)35)29-22(33)10-6-5-7-11-23(34)30(2)3/h7-9,11-14H,4-6,10,15H2,1-3H3,(H,29,33)/b11-7+
• InChIKey: FQJFSBMPDJEFSX-YRNVUSSQSA-N
• XLogP: 3.28
• TPSA: 115.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.52
LogP ≤ 5	3.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[3-[[(E)-7-(dimethylamino)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-5,6-difluorobenzimidazole-1-carboxylate?

The IUPAC name of ethyl 2-[[3-[[(E)-7-(dimethylamino)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-5,6-difluorobenzimidazole-1-carboxylate (CID 170074504) is ethyl 2-[[3-[[(E)-7-(dimethylamino)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-5,6-difluorobenzimidazole-1-carboxylate.

What is the SMILES notation for ethyl 2-[[3-[[(E)-7-(dimethylamino)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-5,6-difluorobenzimidazole-1-carboxylate?

The canonical SMILES for ethyl 2-[[3-[[(E)-7-(dimethylamino)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-5,6-difluorobenzimidazole-1-carboxylate is CCOC(=O)n1c(Cn2cccc(NC(=O)CCC/C=C/C(=O)N(C)C)c2=O)nc2cc(F)c(F)cc21.

What is the InChIKey of ethyl 2-[[3-[[(E)-7-(dimethylamino)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-5,6-difluorobenzimidazole-1-carboxylate?

The InChIKey is FQJFSBMPDJEFSX-YRNVUSSQSA-N. The full InChI is InChI=1S/C25H27F2N5O5/c1-4-37-25(36)32-20-14-17(27)16(26)13-19(20)28-21(32)15-31-12-8-9-18(24(31)35)29-22(33)10-6-5-7-11-23(34)30(2)3/h7-9,11-14H,4-6,10,15H2,1-3H3,(H,29,33)/b11-7+.

What are the key properties of ethyl 2-[[3-[[(E)-7-(dimethylamino)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-5,6-difluorobenzimidazole-1-carboxylate?

ethyl 2-[[3-[[(E)-7-(dimethylamino)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-5,6-difluorobenzimidazole-1-carboxylate has a molecular weight of 515.52 g/mol, XLogP of 3.28, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[3-[[(E)-7-(dimethylamino)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-5,6-difluorobenzimidazole-1-carboxylate is sourced from PubChem (CID 170074504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).