methyl N-[(E,2S)-7-(dimethylamino)-1-[[1-[[6-fluoro-4-(1,1,2,2-tetrafluoroethoxy)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate

C26H27F5N6O6 — CID 146363491

About methyl N-[(E,2S)-7-(dimethylamino)-1-[[1-[[6-fluoro-4-(1,1,2,2-tetrafluoroethoxy)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate

methyl N-[(E,2S)-7-(dimethylamino)-1-[[1-[[6-fluoro-4-(1,1,2,2-tetrafluoroethoxy)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate (PubChem CID 146363491) has the molecular formula C26H27F5N6O6 and a molecular weight of 614.53 g/mol. Its IUPAC name is methyl N-[(E,2S)-7-(dimethylamino)-1-[[1-[[6-fluoro-4-(1,1,2,2-tetrafluoroethoxy)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(E,2S)-7-(dimethylamino)-1-[[1-[[6-fluoro-4-(1,1,2,2-tetrafluoroethoxy)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate
• PubChem CID: 146363491
• Molecular Formula: C26H27F5N6O6
• Molecular Weight: 614.53 g/mol
• Exact Mass: 614.19
• IUPAC Name: methyl N-[(E,2S)-7-(dimethylamino)-1-[[1-[[6-fluoro-4-(1,1,2,2-tetrafluoroethoxy)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate
• SMILES: COC(=O)N[C@@H](CC/C=C/C(=O)N(C)C)C(=O)Nc1cccn(Cc2nc3c(OC(F)(F)C(F)F)cc(F)cc3[nH]2)c1=O
• InChI: InChI=1S/C26H27F5N6O6/c1-36(2)20(38)9-5-4-7-15(34-25(41)42-3)22(39)33-16-8-6-10-37(23(16)40)13-19-32-17-11-14(27)12-18(21(17)35-19)43-26(30,31)24(28)29/h5-6,8-12,15,24H,4,7,13H2,1-3H3,(H,32,35)(H,33,39)(H,34,41)/b9-5+/t15-/m0/s1
• InChIKey: YPFCHURCIITMQI-BOSPYUDASA-N
• XLogP: 3.24
• TPSA: 147.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	614.53
LogP ≤ 5	3.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl N-[(E,2S)-7-(dimethylamino)-1-[[1-[[6-fluoro-4-(1,1,2,2-tetrafluoroethoxy)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate?

The IUPAC name of methyl N-[(E,2S)-7-(dimethylamino)-1-[[1-[[6-fluoro-4-(1,1,2,2-tetrafluoroethoxy)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate (CID 146363491) is methyl N-[(E,2S)-7-(dimethylamino)-1-[[1-[[6-fluoro-4-(1,1,2,2-tetrafluoroethoxy)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate.

What is the SMILES notation for methyl N-[(E,2S)-7-(dimethylamino)-1-[[1-[[6-fluoro-4-(1,1,2,2-tetrafluoroethoxy)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate?

The canonical SMILES for methyl N-[(E,2S)-7-(dimethylamino)-1-[[1-[[6-fluoro-4-(1,1,2,2-tetrafluoroethoxy)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate is COC(=O)N[C@@H](CC/C=C/C(=O)N(C)C)C(=O)Nc1cccn(Cc2nc3c(OC(F)(F)C(F)F)cc(F)cc3[nH]2)c1=O.

What is the InChIKey of methyl N-[(E,2S)-7-(dimethylamino)-1-[[1-[[6-fluoro-4-(1,1,2,2-tetrafluoroethoxy)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate?

The InChIKey is YPFCHURCIITMQI-BOSPYUDASA-N. The full InChI is InChI=1S/C26H27F5N6O6/c1-36(2)20(38)9-5-4-7-15(34-25(41)42-3)22(39)33-16-8-6-10-37(23(16)40)13-19-32-17-11-14(27)12-18(21(17)35-19)43-26(30,31)24(28)29/h5-6,8-12,15,24H,4,7,13H2,1-3H3,(H,32,35)(H,33,39)(H,34,41)/b9-5+/t15-/m0/s1.

What are the key properties of methyl N-[(E,2S)-7-(dimethylamino)-1-[[1-[[6-fluoro-4-(1,1,2,2-tetrafluoroethoxy)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate?

methyl N-[(E,2S)-7-(dimethylamino)-1-[[1-[[6-fluoro-4-(1,1,2,2-tetrafluoroethoxy)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate has a molecular weight of 614.53 g/mol, XLogP of 3.24, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(E,2S)-7-(dimethylamino)-1-[[1-[[6-fluoro-4-(1,1,2,2-tetrafluoroethoxy)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate is sourced from PubChem (CID 146363491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).