[7-amino-1-[[1-[[7-(2,2-difluoroethoxy)-1H-indol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamic acid

C24H25F2N5O6 — CID 146349221

About [7-amino-1-[[1-[[7-(2,2-difluoroethoxy)-1H-indol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamic acid

[7-amino-1-[[1-[[7-(2,2-difluoroethoxy)-1H-indol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamic acid (PubChem CID 146349221) has the molecular formula C24H25F2N5O6 and a molecular weight of 517.49 g/mol. Its IUPAC name is [7-amino-1-[[1-[[7-(2,2-difluoroethoxy)-1H-indol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamic acid.

Molecular Properties

• Compound Name: [7-amino-1-[[1-[[7-(2,2-difluoroethoxy)-1H-indol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamic acid
• PubChem CID: 146349221
• Molecular Formula: C24H25F2N5O6
• Molecular Weight: 517.49 g/mol
• Exact Mass: 517.18
• IUPAC Name: [7-amino-1-[[1-[[7-(2,2-difluoroethoxy)-1H-indol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamic acid
• SMILES: NC(=O)C=CCCC(NC(=O)O)C(=O)Nc1cccn(Cc2cc3cccc(OCC(F)F)c3[nH]2)c1=O
• InChI: InChI=1S/C24H25F2N5O6/c25-19(26)13-37-18-8-3-5-14-11-15(28-21(14)18)12-31-10-4-7-17(23(31)34)29-22(33)16(30-24(35)36)6-1-2-9-20(27)32/h2-5,7-11,16,19,28,30H,1,6,12-13H2,(H2,27,32)(H,29,33)(H,35,36)
• InChIKey: GDJQPRAEMGYFJT-UHFFFAOYSA-N
• XLogP: 2.42
• TPSA: 168.54 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.49
LogP ≤ 5	2.42
H-Bond Donors ≤ 5	5
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-amino-1-[[1-[[7-(2,2-difluoroethoxy)-1H-indol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamic acid?

The IUPAC name of [7-amino-1-[[1-[[7-(2,2-difluoroethoxy)-1H-indol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamic acid (CID 146349221) is [7-amino-1-[[1-[[7-(2,2-difluoroethoxy)-1H-indol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamic acid.

What is the SMILES notation for [7-amino-1-[[1-[[7-(2,2-difluoroethoxy)-1H-indol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamic acid?

The canonical SMILES for [7-amino-1-[[1-[[7-(2,2-difluoroethoxy)-1H-indol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamic acid is NC(=O)C=CCCC(NC(=O)O)C(=O)Nc1cccn(Cc2cc3cccc(OCC(F)F)c3[nH]2)c1=O.

What is the InChIKey of [7-amino-1-[[1-[[7-(2,2-difluoroethoxy)-1H-indol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamic acid?

The InChIKey is GDJQPRAEMGYFJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F2N5O6/c25-19(26)13-37-18-8-3-5-14-11-15(28-21(14)18)12-31-10-4-7-17(23(31)34)29-22(33)16(30-24(35)36)6-1-2-9-20(27)32/h2-5,7-11,16,19,28,30H,1,6,12-13H2,(H2,27,32)(H,29,33)(H,35,36).

What are the key properties of [7-amino-1-[[1-[[7-(2,2-difluoroethoxy)-1H-indol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamic acid?

[7-amino-1-[[1-[[7-(2,2-difluoroethoxy)-1H-indol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamic acid has a molecular weight of 517.49 g/mol, XLogP of 2.42, 12 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [7-amino-1-[[1-[[7-(2,2-difluoroethoxy)-1H-indol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamic acid is sourced from PubChem (CID 146349221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).