2-[[3-[[7-amino-2-(methoxycarbonylamino)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-7-(2,2-difluoroethoxy)-5-fluoroindole-1-carboxylic acid

C26H26F3N5O8 — CID 146349262

About 2-[[3-[[7-amino-2-(methoxycarbonylamino)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-7-(2,2-difluoroethoxy)-5-fluoroindole-1-carboxylic acid

2-[[3-[[7-amino-2-(methoxycarbonylamino)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-7-(2,2-difluoroethoxy)-5-fluoroindole-1-carboxylic acid (PubChem CID 146349262) has the molecular formula C26H26F3N5O8 and a molecular weight of 593.52 g/mol. Its IUPAC name is 2-[[3-[[7-amino-2-(methoxycarbonylamino)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-7-(2,2-difluoroethoxy)-5-fluoroindole-1-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[3-[[7-amino-2-(methoxycarbonylamino)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-7-(2,2-difluoroethoxy)-5-fluoroindole-1-carboxylic acid
• PubChem CID: 146349262
• Molecular Formula: C26H26F3N5O8
• Molecular Weight: 593.52 g/mol
• Exact Mass: 593.17
• IUPAC Name: 2-[[3-[[7-amino-2-(methoxycarbonylamino)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-7-(2,2-difluoroethoxy)-5-fluoroindole-1-carboxylic acid
• SMILES: COC(=O)NC(CCC=CC(N)=O)C(=O)Nc1cccn(Cc2cc3cc(F)cc(OCC(F)F)c3n2C(=O)O)c1=O
• InChI: InChI=1S/C26H26F3N5O8/c1-41-25(38)32-17(5-2-3-7-21(30)35)23(36)31-18-6-4-8-33(24(18)37)12-16-10-14-9-15(27)11-19(42-13-20(28)29)22(14)34(16)26(39)40/h3-4,6-11,17,20H,2,5,12-13H2,1H3,(H2,30,35)(H,31,36)(H,32,38)(H,39,40)
• InChIKey: FDJVABBPXCAOIQ-UHFFFAOYSA-N
• XLogP: 2.65
• TPSA: 183.98 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	593.52
LogP ≤ 5	2.65
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[[7-amino-2-(methoxycarbonylamino)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-7-(2,2-difluoroethoxy)-5-fluoroindole-1-carboxylic acid?

The IUPAC name of 2-[[3-[[7-amino-2-(methoxycarbonylamino)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-7-(2,2-difluoroethoxy)-5-fluoroindole-1-carboxylic acid (CID 146349262) is 2-[[3-[[7-amino-2-(methoxycarbonylamino)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-7-(2,2-difluoroethoxy)-5-fluoroindole-1-carboxylic acid.

What is the SMILES notation for 2-[[3-[[7-amino-2-(methoxycarbonylamino)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-7-(2,2-difluoroethoxy)-5-fluoroindole-1-carboxylic acid?

The canonical SMILES for 2-[[3-[[7-amino-2-(methoxycarbonylamino)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-7-(2,2-difluoroethoxy)-5-fluoroindole-1-carboxylic acid is COC(=O)NC(CCC=CC(N)=O)C(=O)Nc1cccn(Cc2cc3cc(F)cc(OCC(F)F)c3n2C(=O)O)c1=O.

What is the InChIKey of 2-[[3-[[7-amino-2-(methoxycarbonylamino)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-7-(2,2-difluoroethoxy)-5-fluoroindole-1-carboxylic acid?

The InChIKey is FDJVABBPXCAOIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F3N5O8/c1-41-25(38)32-17(5-2-3-7-21(30)35)23(36)31-18-6-4-8-33(24(18)37)12-16-10-14-9-15(27)11-19(42-13-20(28)29)22(14)34(16)26(39)40/h3-4,6-11,17,20H,2,5,12-13H2,1H3,(H2,30,35)(H,31,36)(H,32,38)(H,39,40).

What are the key properties of 2-[[3-[[7-amino-2-(methoxycarbonylamino)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-7-(2,2-difluoroethoxy)-5-fluoroindole-1-carboxylic acid?

2-[[3-[[7-amino-2-(methoxycarbonylamino)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-7-(2,2-difluoroethoxy)-5-fluoroindole-1-carboxylic acid has a molecular weight of 593.52 g/mol, XLogP of 2.65, 12 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-[[7-amino-2-(methoxycarbonylamino)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-7-(2,2-difluoroethoxy)-5-fluoroindole-1-carboxylic acid is sourced from PubChem (CID 146349262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).