[(E)-7-amino-1-[[1-[[4-[(2,4-difluorophenyl)methoxy]-6-fluoro-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamic acid

C28H25F3N6O6 — CID 146347907

About [(E)-7-amino-1-[[1-[[4-[(2,4-difluorophenyl)methoxy]-6-fluoro-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamic acid

[(E)-7-amino-1-[[1-[[4-[(2,4-difluorophenyl)methoxy]-6-fluoro-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamic acid (PubChem CID 146347907) has the molecular formula C28H25F3N6O6 and a molecular weight of 598.54 g/mol. Its IUPAC name is [(E)-7-amino-1-[[1-[[4-[(2,4-difluorophenyl)methoxy]-6-fluoro-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamic acid.

Molecular Properties

• Compound Name: [(E)-7-amino-1-[[1-[[4-[(2,4-difluorophenyl)methoxy]-6-fluoro-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamic acid
• PubChem CID: 146347907
• Molecular Formula: C28H25F3N6O6
• Molecular Weight: 598.54 g/mol
• Exact Mass: 598.18
• IUPAC Name: [(E)-7-amino-1-[[1-[[4-[(2,4-difluorophenyl)methoxy]-6-fluoro-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamic acid
• SMILES: NC(=O)/C=C/CCC(NC(=O)O)C(=O)Nc1cccn(Cc2nc3c(OCc4ccc(F)cc4F)cc(F)cc3[nH]2)c1=O
• InChI: InChI=1S/C28H25F3N6O6/c29-16-8-7-15(18(31)10-16)14-43-22-12-17(30)11-21-25(22)36-24(33-21)13-37-9-3-5-20(27(37)40)34-26(39)19(35-28(41)42)4-1-2-6-23(32)38/h2-3,5-12,19,35H,1,4,13-14H2,(H2,32,38)(H,33,36)(H,34,39)(H,41,42)/b6-2+
• InChIKey: GAIXEXFMOOJJGP-QHHAFSJGSA-N
• XLogP: 3.17
• TPSA: 181.43 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	598.54
LogP ≤ 5	3.17
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(E)-7-amino-1-[[1-[[4-[(2,4-difluorophenyl)methoxy]-6-fluoro-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamic acid?

The IUPAC name of [(E)-7-amino-1-[[1-[[4-[(2,4-difluorophenyl)methoxy]-6-fluoro-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamic acid (CID 146347907) is [(E)-7-amino-1-[[1-[[4-[(2,4-difluorophenyl)methoxy]-6-fluoro-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamic acid.

What is the SMILES notation for [(E)-7-amino-1-[[1-[[4-[(2,4-difluorophenyl)methoxy]-6-fluoro-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamic acid?

The canonical SMILES for [(E)-7-amino-1-[[1-[[4-[(2,4-difluorophenyl)methoxy]-6-fluoro-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamic acid is NC(=O)/C=C/CCC(NC(=O)O)C(=O)Nc1cccn(Cc2nc3c(OCc4ccc(F)cc4F)cc(F)cc3[nH]2)c1=O.

What is the InChIKey of [(E)-7-amino-1-[[1-[[4-[(2,4-difluorophenyl)methoxy]-6-fluoro-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamic acid?

The InChIKey is GAIXEXFMOOJJGP-QHHAFSJGSA-N. The full InChI is InChI=1S/C28H25F3N6O6/c29-16-8-7-15(18(31)10-16)14-43-22-12-17(30)11-21-25(22)36-24(33-21)13-37-9-3-5-20(27(37)40)34-26(39)19(35-28(41)42)4-1-2-6-23(32)38/h2-3,5-12,19,35H,1,4,13-14H2,(H2,32,38)(H,33,36)(H,34,39)(H,41,42)/b6-2+.

What are the key properties of [(E)-7-amino-1-[[1-[[4-[(2,4-difluorophenyl)methoxy]-6-fluoro-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamic acid?

[(E)-7-amino-1-[[1-[[4-[(2,4-difluorophenyl)methoxy]-6-fluoro-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamic acid has a molecular weight of 598.54 g/mol, XLogP of 3.17, 12 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(E)-7-amino-1-[[1-[[4-[(2,4-difluorophenyl)methoxy]-6-fluoro-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamic acid is sourced from PubChem (CID 146347907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).