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

C29H36ClFN6O5 — CID 146347548

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

[1-[[6-chloro-1-[[6-fluoro-7-(2-methylpropyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-7-(dimethylamino)-1,7-dioxohept-5-en-2-yl] N,N-dimethylcarbamate (PubChem CID 146347548) has the molecular formula C29H36ClFN6O5 and a molecular weight of 603.10 g/mol. Its IUPAC name is [1-[[6-chloro-1-[[6-fluoro-7-(2-methylpropyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-7-(dimethylamino)-1,7-dioxohept-5-en-2-yl] N,N-dimethylcarbamate.

Molecular Properties

• Compound Name: [1-[[6-chloro-1-[[6-fluoro-7-(2-methylpropyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-7-(dimethylamino)-1,7-dioxohept-5-en-2-yl] N,N-dimethylcarbamate
• PubChem CID: 146347548
• Molecular Formula: C29H36ClFN6O5
• Molecular Weight: 603.10 g/mol
• Exact Mass: 602.24
• IUPAC Name: [1-[[6-chloro-1-[[6-fluoro-7-(2-methylpropyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-7-(dimethylamino)-1,7-dioxohept-5-en-2-yl] N,N-dimethylcarbamate
• SMILES: CC(C)Cc1c(F)cnc2cc(Cn3c(Cl)ccc(NC(=O)C(CCC=CC(=O)N(C)C)OC(=O)N(C)C)c3=O)[nH]c12
• InChI: InChI=1S/C29H36ClFN6O5/c1-17(2)13-19-20(31)15-32-22-14-18(33-26(19)22)16-37-24(30)12-11-21(28(37)40)34-27(39)23(42-29(41)36(5)6)9-7-8-10-25(38)35(3)4/h8,10-12,14-15,17,23,33H,7,9,13,16H2,1-6H3,(H,34,39)
• InChIKey: RGUWKUYHIGRFFX-UHFFFAOYSA-N
• XLogP: 4.19
• TPSA: 129.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	603.10
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of [1-[[6-chloro-1-[[6-fluoro-7-(2-methylpropyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-7-(dimethylamino)-1,7-dioxohept-5-en-2-yl] N,N-dimethylcarbamate (CID 146347548) is [1-[[6-chloro-1-[[6-fluoro-7-(2-methylpropyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-7-(dimethylamino)-1,7-dioxohept-5-en-2-yl] N,N-dimethylcarbamate.

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

The canonical SMILES for [1-[[6-chloro-1-[[6-fluoro-7-(2-methylpropyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-7-(dimethylamino)-1,7-dioxohept-5-en-2-yl] N,N-dimethylcarbamate is CC(C)Cc1c(F)cnc2cc(Cn3c(Cl)ccc(NC(=O)C(CCC=CC(=O)N(C)C)OC(=O)N(C)C)c3=O)[nH]c12.

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

The InChIKey is RGUWKUYHIGRFFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36ClFN6O5/c1-17(2)13-19-20(31)15-32-22-14-18(33-26(19)22)16-37-24(30)12-11-21(28(37)40)34-27(39)23(42-29(41)36(5)6)9-7-8-10-25(38)35(3)4/h8,10-12,14-15,17,23,33H,7,9,13,16H2,1-6H3,(H,34,39).

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

[1-[[6-chloro-1-[[6-fluoro-7-(2-methylpropyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-7-(dimethylamino)-1,7-dioxohept-5-en-2-yl] N,N-dimethylcarbamate has a molecular weight of 603.10 g/mol, XLogP of 4.19, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[[6-chloro-1-[[6-fluoro-7-(2-methylpropyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-7-(dimethylamino)-1,7-dioxohept-5-en-2-yl] N,N-dimethylcarbamate is sourced from PubChem (CID 146347548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).