[7-(dimethylamino)-1-[[1-[[7-(2-methylpropyl)-6-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamic acid

C28H33F3N6O5 — CID 146348716

About [7-(dimethylamino)-1-[[1-[[7-(2-methylpropyl)-6-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamic acid

[7-(dimethylamino)-1-[[1-[[7-(2-methylpropyl)-6-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamic acid (PubChem CID 146348716) has the molecular formula C28H33F3N6O5 and a molecular weight of 590.60 g/mol. Its IUPAC name is [7-(dimethylamino)-1-[[1-[[7-(2-methylpropyl)-6-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamic acid.

Molecular Properties

• Compound Name: [7-(dimethylamino)-1-[[1-[[7-(2-methylpropyl)-6-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamic acid
• PubChem CID: 146348716
• Molecular Formula: C28H33F3N6O5
• Molecular Weight: 590.60 g/mol
• Exact Mass: 590.25
• IUPAC Name: [7-(dimethylamino)-1-[[1-[[7-(2-methylpropyl)-6-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamic acid
• SMILES: CC(C)Cc1c(C(F)(F)F)cnc2cc(Cn3cccc(NC(=O)C(CCC=CC(=O)N(C)C)NC(=O)O)c3=O)[nH]c12
• InChI: InChI=1S/C28H33F3N6O5/c1-16(2)12-18-19(28(29,30)31)14-32-22-13-17(33-24(18)22)15-37-11-7-9-21(26(37)40)34-25(39)20(35-27(41)42)8-5-6-10-23(38)36(3)4/h6-7,9-11,13-14,16,20,33,35H,5,8,12,15H2,1-4H3,(H,34,39)(H,41,42)
• InChIKey: YQHQJYJRERKJFS-UHFFFAOYSA-N
• XLogP: 3.99
• TPSA: 149.42 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	590.60
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [7-(dimethylamino)-1-[[1-[[7-(2-methylpropyl)-6-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamic acid?

The IUPAC name of [7-(dimethylamino)-1-[[1-[[7-(2-methylpropyl)-6-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamic acid (CID 146348716) is [7-(dimethylamino)-1-[[1-[[7-(2-methylpropyl)-6-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamic acid.

What is the SMILES notation for [7-(dimethylamino)-1-[[1-[[7-(2-methylpropyl)-6-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamic acid?

The canonical SMILES for [7-(dimethylamino)-1-[[1-[[7-(2-methylpropyl)-6-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamic acid is CC(C)Cc1c(C(F)(F)F)cnc2cc(Cn3cccc(NC(=O)C(CCC=CC(=O)N(C)C)NC(=O)O)c3=O)[nH]c12.

What is the InChIKey of [7-(dimethylamino)-1-[[1-[[7-(2-methylpropyl)-6-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamic acid?

The InChIKey is YQHQJYJRERKJFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33F3N6O5/c1-16(2)12-18-19(28(29,30)31)14-32-22-13-17(33-24(18)22)15-37-11-7-9-21(26(37)40)34-25(39)20(35-27(41)42)8-5-6-10-23(38)36(3)4/h6-7,9-11,13-14,16,20,33,35H,5,8,12,15H2,1-4H3,(H,34,39)(H,41,42).

What are the key properties of [7-(dimethylamino)-1-[[1-[[7-(2-methylpropyl)-6-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamic acid?

[7-(dimethylamino)-1-[[1-[[7-(2-methylpropyl)-6-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamic acid has a molecular weight of 590.60 g/mol, XLogP of 3.99, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [7-(dimethylamino)-1-[[1-[[7-(2-methylpropyl)-6-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamic acid is sourced from PubChem (CID 146348716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).