methyl N-[7-(dimethylamino)-1-[[1-[[6-fluoro-7-(2-methylpropoxy)-1H-pyrrolo[3,2-b]pyridin-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate

C28H35FN6O6 — CID 175139702

About methyl N-[7-(dimethylamino)-1-[[1-[[6-fluoro-7-(2-methylpropoxy)-1H-pyrrolo[3,2-b]pyridin-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate

methyl N-[7-(dimethylamino)-1-[[1-[[6-fluoro-7-(2-methylpropoxy)-1H-pyrrolo[3,2-b]pyridin-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate (PubChem CID 175139702) has the molecular formula C28H35FN6O6 and a molecular weight of 570.62 g/mol. Its IUPAC name is methyl N-[7-(dimethylamino)-1-[[1-[[6-fluoro-7-(2-methylpropoxy)-1H-pyrrolo[3,2-b]pyridin-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[7-(dimethylamino)-1-[[1-[[6-fluoro-7-(2-methylpropoxy)-1H-pyrrolo[3,2-b]pyridin-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate
• PubChem CID: 175139702
• Molecular Formula: C28H35FN6O6
• Molecular Weight: 570.62 g/mol
• Exact Mass: 570.26
• IUPAC Name: methyl N-[7-(dimethylamino)-1-[[1-[[6-fluoro-7-(2-methylpropoxy)-1H-pyrrolo[3,2-b]pyridin-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate
• SMILES: COC(=O)NC(CCC=CC(=O)N(C)C)C(=O)Nc1cccn(Cc2cc3ncc(F)c(OCC(C)C)c3[nH]2)c1=O
• InChI: InChI=1S/C28H35FN6O6/c1-17(2)16-41-25-19(29)14-30-22-13-18(31-24(22)25)15-35-12-8-10-21(27(35)38)32-26(37)20(33-28(39)40-5)9-6-7-11-23(36)34(3)4/h7-8,10-14,17,20,31H,6,9,15-16H2,1-5H3,(H,32,37)(H,33,39)
• InChIKey: JIDJHHMSFUFKKP-UHFFFAOYSA-N
• XLogP: 3.03
• TPSA: 147.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.62
LogP ≤ 5	3.03
H-Bond Donors ≤ 5	3
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-[7-(dimethylamino)-1-[[1-[[6-fluoro-7-(2-methylpropoxy)-1H-pyrrolo[3,2-b]pyridin-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate?

The IUPAC name of methyl N-[7-(dimethylamino)-1-[[1-[[6-fluoro-7-(2-methylpropoxy)-1H-pyrrolo[3,2-b]pyridin-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate (CID 175139702) is methyl N-[7-(dimethylamino)-1-[[1-[[6-fluoro-7-(2-methylpropoxy)-1H-pyrrolo[3,2-b]pyridin-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate.

What is the SMILES notation for methyl N-[7-(dimethylamino)-1-[[1-[[6-fluoro-7-(2-methylpropoxy)-1H-pyrrolo[3,2-b]pyridin-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate?

The canonical SMILES for methyl N-[7-(dimethylamino)-1-[[1-[[6-fluoro-7-(2-methylpropoxy)-1H-pyrrolo[3,2-b]pyridin-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate is COC(=O)NC(CCC=CC(=O)N(C)C)C(=O)Nc1cccn(Cc2cc3ncc(F)c(OCC(C)C)c3[nH]2)c1=O.

What is the InChIKey of methyl N-[7-(dimethylamino)-1-[[1-[[6-fluoro-7-(2-methylpropoxy)-1H-pyrrolo[3,2-b]pyridin-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate?

The InChIKey is JIDJHHMSFUFKKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35FN6O6/c1-17(2)16-41-25-19(29)14-30-22-13-18(31-24(22)25)15-35-12-8-10-21(27(35)38)32-26(37)20(33-28(39)40-5)9-6-7-11-23(36)34(3)4/h7-8,10-14,17,20,31H,6,9,15-16H2,1-5H3,(H,32,37)(H,33,39).

What are the key properties of methyl N-[7-(dimethylamino)-1-[[1-[[6-fluoro-7-(2-methylpropoxy)-1H-pyrrolo[3,2-b]pyridin-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate?

methyl N-[7-(dimethylamino)-1-[[1-[[6-fluoro-7-(2-methylpropoxy)-1H-pyrrolo[3,2-b]pyridin-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate has a molecular weight of 570.62 g/mol, XLogP of 3.03, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[7-(dimethylamino)-1-[[1-[[6-fluoro-7-(2-methylpropoxy)-1H-pyrrolo[3,2-b]pyridin-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate is sourced from PubChem (CID 175139702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).