methyl N-[(E,3S)-8-(dimethylamino)-1-[5-fluoro-1-[[7-fluoro-4-(2-methylpropyl)-3H-imidazo[4,5-c]pyridin-2-yl]methyl]-2-oxo-3-pyridinyl]-2,8-dioxooct-6-en-3-yl]carbamate

C28H34F2N6O5 — CID 159856340

About methyl N-[(E,3S)-8-(dimethylamino)-1-[5-fluoro-1-[[7-fluoro-4-(2-methylpropyl)-3H-imidazo[4,5-c]pyridin-2-yl]methyl]-2-oxo-3-pyridinyl]-2,8-dioxooct-6-en-3-yl]carbamate

methyl N-[(E,3S)-8-(dimethylamino)-1-[5-fluoro-1-[[7-fluoro-4-(2-methylpropyl)-3H-imidazo[4,5-c]pyridin-2-yl]methyl]-2-oxo-3-pyridinyl]-2,8-dioxooct-6-en-3-yl]carbamate (PubChem CID 159856340) has the molecular formula C28H34F2N6O5 and a molecular weight of 572.61 g/mol. Its IUPAC name is methyl N-[(E,3S)-8-(dimethylamino)-1-[5-fluoro-1-[[7-fluoro-4-(2-methylpropyl)-3H-imidazo[4,5-c]pyridin-2-yl]methyl]-2-oxo-3-pyridinyl]-2,8-dioxooct-6-en-3-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(E,3S)-8-(dimethylamino)-1-[5-fluoro-1-[[7-fluoro-4-(2-methylpropyl)-3H-imidazo[4,5-c]pyridin-2-yl]methyl]-2-oxo-3-pyridinyl]-2,8-dioxooct-6-en-3-yl]carbamate
• PubChem CID: 159856340
• Molecular Formula: C28H34F2N6O5
• Molecular Weight: 572.61 g/mol
• Exact Mass: 572.26
• IUPAC Name: methyl N-[(E,3S)-8-(dimethylamino)-1-[5-fluoro-1-[[7-fluoro-4-(2-methylpropyl)-3H-imidazo[4,5-c]pyridin-2-yl]methyl]-2-oxo-3-pyridinyl]-2,8-dioxooct-6-en-3-yl]carbamate
• SMILES: COC(=O)N[C@@H](CC/C=C/C(=O)N(C)C)C(=O)Cc1cc(F)cn(Cc2nc3c(F)cnc(CC(C)C)c3[nH]2)c1=O
• InChI: InChI=1S/C28H34F2N6O5/c1-16(2)10-21-26-25(19(30)13-31-21)33-23(34-26)15-36-14-18(29)11-17(27(36)39)12-22(37)20(32-28(40)41-5)8-6-7-9-24(38)35(3)4/h7,9,11,13-14,16,20H,6,8,10,12,15H2,1-5H3,(H,32,40)(H,33,34)/b9-7+/t20-/m0/s1
• InChIKey: NQORKYTVZRXEDL-JCOOBLOPSA-N
• XLogP: 2.91
• TPSA: 139.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.61
LogP ≤ 5	2.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl N-[(E,3S)-8-(dimethylamino)-1-[5-fluoro-1-[[7-fluoro-4-(2-methylpropyl)-3H-imidazo[4,5-c]pyridin-2-yl]methyl]-2-oxo-3-pyridinyl]-2,8-dioxooct-6-en-3-yl]carbamate?

The IUPAC name of methyl N-[(E,3S)-8-(dimethylamino)-1-[5-fluoro-1-[[7-fluoro-4-(2-methylpropyl)-3H-imidazo[4,5-c]pyridin-2-yl]methyl]-2-oxo-3-pyridinyl]-2,8-dioxooct-6-en-3-yl]carbamate (CID 159856340) is methyl N-[(E,3S)-8-(dimethylamino)-1-[5-fluoro-1-[[7-fluoro-4-(2-methylpropyl)-3H-imidazo[4,5-c]pyridin-2-yl]methyl]-2-oxo-3-pyridinyl]-2,8-dioxooct-6-en-3-yl]carbamate.

What is the SMILES notation for methyl N-[(E,3S)-8-(dimethylamino)-1-[5-fluoro-1-[[7-fluoro-4-(2-methylpropyl)-3H-imidazo[4,5-c]pyridin-2-yl]methyl]-2-oxo-3-pyridinyl]-2,8-dioxooct-6-en-3-yl]carbamate?

The canonical SMILES for methyl N-[(E,3S)-8-(dimethylamino)-1-[5-fluoro-1-[[7-fluoro-4-(2-methylpropyl)-3H-imidazo[4,5-c]pyridin-2-yl]methyl]-2-oxo-3-pyridinyl]-2,8-dioxooct-6-en-3-yl]carbamate is COC(=O)N[C@@H](CC/C=C/C(=O)N(C)C)C(=O)Cc1cc(F)cn(Cc2nc3c(F)cnc(CC(C)C)c3[nH]2)c1=O.

What is the InChIKey of methyl N-[(E,3S)-8-(dimethylamino)-1-[5-fluoro-1-[[7-fluoro-4-(2-methylpropyl)-3H-imidazo[4,5-c]pyridin-2-yl]methyl]-2-oxo-3-pyridinyl]-2,8-dioxooct-6-en-3-yl]carbamate?

The InChIKey is NQORKYTVZRXEDL-JCOOBLOPSA-N. The full InChI is InChI=1S/C28H34F2N6O5/c1-16(2)10-21-26-25(19(30)13-31-21)33-23(34-26)15-36-14-18(29)11-17(27(36)39)12-22(37)20(32-28(40)41-5)8-6-7-9-24(38)35(3)4/h7,9,11,13-14,16,20H,6,8,10,12,15H2,1-5H3,(H,32,40)(H,33,34)/b9-7+/t20-/m0/s1.

What are the key properties of methyl N-[(E,3S)-8-(dimethylamino)-1-[5-fluoro-1-[[7-fluoro-4-(2-methylpropyl)-3H-imidazo[4,5-c]pyridin-2-yl]methyl]-2-oxo-3-pyridinyl]-2,8-dioxooct-6-en-3-yl]carbamate?

methyl N-[(E,3S)-8-(dimethylamino)-1-[5-fluoro-1-[[7-fluoro-4-(2-methylpropyl)-3H-imidazo[4,5-c]pyridin-2-yl]methyl]-2-oxo-3-pyridinyl]-2,8-dioxooct-6-en-3-yl]carbamate has a molecular weight of 572.61 g/mol, XLogP of 2.91, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(E,3S)-8-(dimethylamino)-1-[5-fluoro-1-[[7-fluoro-4-(2-methylpropyl)-3H-imidazo[4,5-c]pyridin-2-yl]methyl]-2-oxo-3-pyridinyl]-2,8-dioxooct-6-en-3-yl]carbamate is sourced from PubChem (CID 159856340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).