(E,6S)-N'-[1-[[4-[(2,4-difluorophenyl)methoxy]-6-fluoro-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]-6-[(2-methoxyacetyl)amino]hept-2-enediamide

C30H29F3N6O6 — CID 146348522

IUPAC(E,6S)-N'-[1-[[4-[(2,4-difluorophenyl)methoxy]-6-fluoro-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]-6-[(2-methoxyacetyl)amino]hept-2-enediamide
SMILESCOCC(=O)N[C@@H](CC/C=C/C(N)=O)C(=O)Nc1cccn(Cc2nc3c(OCc4ccc(F)cc4F)cc(F)cc3[nH]2)c1=O
InChIInChI=1S/C30H29F3N6O6/c1-44-16-27(41)36-21(5-2-3-7-25(34)40)29(42)37-22-6-4-10-39(30(22)43)14-26-35-23-12-19(32)13-24(28(23)38-26)45-15-17-8-9-18(31)11-20(17)33/h3-4,6-13,21H,2,5,14-16H2,1H3,(H2,34,40)(H,35,38)(H,36,41)(H,37,42)/b7-3+/t21-/m0/s1
InChIKeyQRLWGBXEZURNTI-IVYDRHTBSA-N
MW626.59 g/mol
LogP2.66
Rot. Bonds14

About (E,6S)-N'-[1-[[4-[(2,4-difluorophenyl)methoxy]-6-fluoro-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]-6-[(2-methoxyacetyl)amino]hept-2-enediamide

(E,6S)-N'-[1-[[4-[(2,4-difluorophenyl)methoxy]-6-fluoro-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]-6-[(2-methoxyacetyl)amino]hept-2-enediamide (PubChem CID 146348522) has the molecular formula C30H29F3N6O6 and a molecular weight of 626.59 g/mol. Its IUPAC name is (E,6S)-N'-[1-[[4-[(2,4-difluorophenyl)methoxy]-6-fluoro-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]-6-[(2-methoxyacetyl)amino]hept-2-enediamide.

Molecular Properties

Compound Name(E,6S)-N'-[1-[[4-[(2,4-difluorophenyl)methoxy]-6-fluoro-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]-6-[(2-methoxyacetyl)amino]hept-2-enediamide
PubChem CID146348522
Molecular FormulaC30H29F3N6O6
Molecular Weight626.59 g/mol
Exact Mass626.21
IUPAC Name(E,6S)-N'-[1-[[4-[(2,4-difluorophenyl)methoxy]-6-fluoro-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]-6-[(2-methoxyacetyl)amino]hept-2-enediamide
SMILESCOCC(=O)N[C@@H](CC/C=C/C(N)=O)C(=O)Nc1cccn(Cc2nc3c(OCc4ccc(F)cc4F)cc(F)cc3[nH]2)c1=O
InChIInChI=1S/C30H29F3N6O6/c1-44-16-27(41)36-21(5-2-3-7-25(34)40)29(42)37-22-6-4-10-39(30(22)43)14-26-35-23-12-19(32)13-24(28(23)38-26)45-15-17-8-9-18(31)11-20(17)33/h3-4,6-13,21H,2,5,14-16H2,1H3,(H2,34,40)(H,35,38)(H,36,41)(H,37,42)/b7-3+/t21-/m0/s1
InChIKeyQRLWGBXEZURNTI-IVYDRHTBSA-N
XLogP2.66
TPSA170.43 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500626.59
LogP ≤ 52.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E,6S)-N'-[1-[[4-[(2,4-difluorophenyl)methoxy]-6-fluoro-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]-6-[(2-methoxyacetyl)amino]hept-2-enediamide?
The IUPAC name of (E,6S)-N'-[1-[[4-[(2,4-difluorophenyl)methoxy]-6-fluoro-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]-6-[(2-methoxyacetyl)amino]hept-2-enediamide (CID 146348522) is (E,6S)-N'-[1-[[4-[(2,4-difluorophenyl)methoxy]-6-fluoro-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]-6-[(2-methoxyacetyl)amino]hept-2-enediamide.
What is the SMILES notation for (E,6S)-N'-[1-[[4-[(2,4-difluorophenyl)methoxy]-6-fluoro-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]-6-[(2-methoxyacetyl)amino]hept-2-enediamide?
The canonical SMILES for (E,6S)-N'-[1-[[4-[(2,4-difluorophenyl)methoxy]-6-fluoro-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]-6-[(2-methoxyacetyl)amino]hept-2-enediamide is COCC(=O)N[C@@H](CC/C=C/C(N)=O)C(=O)Nc1cccn(Cc2nc3c(OCc4ccc(F)cc4F)cc(F)cc3[nH]2)c1=O.
What is the InChIKey of (E,6S)-N'-[1-[[4-[(2,4-difluorophenyl)methoxy]-6-fluoro-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]-6-[(2-methoxyacetyl)amino]hept-2-enediamide?
The InChIKey is QRLWGBXEZURNTI-IVYDRHTBSA-N. The full InChI is InChI=1S/C30H29F3N6O6/c1-44-16-27(41)36-21(5-2-3-7-25(34)40)29(42)37-22-6-4-10-39(30(22)43)14-26-35-23-12-19(32)13-24(28(23)38-26)45-15-17-8-9-18(31)11-20(17)33/h3-4,6-13,21H,2,5,14-16H2,1H3,(H2,34,40)(H,35,38)(H,36,41)(H,37,42)/b7-3+/t21-/m0/s1.
What are the key properties of (E,6S)-N'-[1-[[4-[(2,4-difluorophenyl)methoxy]-6-fluoro-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]-6-[(2-methoxyacetyl)amino]hept-2-enediamide?
(E,6S)-N'-[1-[[4-[(2,4-difluorophenyl)methoxy]-6-fluoro-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]-6-[(2-methoxyacetyl)amino]hept-2-enediamide has a molecular weight of 626.59 g/mol, XLogP of 2.66, 14 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E,6S)-N'-[1-[[4-[(2,4-difluorophenyl)methoxy]-6-fluoro-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]-6-[(2-methoxyacetyl)amino]hept-2-enediamide is sourced from PubChem (CID 146348522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).