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

C32H33F3N6O6 — CID 146348688

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]-N,N-dimethylhept-2-enediamide
SMILESCOCC(=O)N[C@@H](CC/C=C/C(=O)N(C)C)C(=O)Nc1cccn(Cc2nc3c(OCc4ccc(F)cc4F)cc(F)cc3[nH]2)c1=O
InChIInChI=1S/C32H33F3N6O6/c1-40(2)29(43)9-5-4-7-23(37-28(42)18-46-3)31(44)38-24-8-6-12-41(32(24)45)16-27-36-25-14-21(34)15-26(30(25)39-27)47-17-19-10-11-20(33)13-22(19)35/h5-6,8-15,23H,4,7,16-18H2,1-3H3,(H,36,39)(H,37,42)(H,38,44)/b9-5+/t23-/m0/s1
InChIKeyWMWRQZHGLLMOKW-LKYAVPRHSA-N
MW654.65 g/mol
LogP3.26
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]-N,N-dimethylhept-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]-N,N-dimethylhept-2-enediamide (PubChem CID 146348688) has the molecular formula C32H33F3N6O6 and a molecular weight of 654.65 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]-N,N-dimethylhept-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]-N,N-dimethylhept-2-enediamide
PubChem CID146348688
Molecular FormulaC32H33F3N6O6
Molecular Weight654.65 g/mol
Exact Mass654.24
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]-N,N-dimethylhept-2-enediamide
SMILESCOCC(=O)N[C@@H](CC/C=C/C(=O)N(C)C)C(=O)Nc1cccn(Cc2nc3c(OCc4ccc(F)cc4F)cc(F)cc3[nH]2)c1=O
InChIInChI=1S/C32H33F3N6O6/c1-40(2)29(43)9-5-4-7-23(37-28(42)18-46-3)31(44)38-24-8-6-12-41(32(24)45)16-27-36-25-14-21(34)15-26(30(25)39-27)47-17-19-10-11-20(33)13-22(19)35/h5-6,8-15,23H,4,7,16-18H2,1-3H3,(H,36,39)(H,37,42)(H,38,44)/b9-5+/t23-/m0/s1
InChIKeyWMWRQZHGLLMOKW-LKYAVPRHSA-N
XLogP3.26
TPSA147.65 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500654.65
LogP ≤ 53.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

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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]-N,N-dimethylhept-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]-N,N-dimethylhept-2-enediamide (CID 146348688) 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]-N,N-dimethylhept-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]-N,N-dimethylhept-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]-N,N-dimethylhept-2-enediamide is COCC(=O)N[C@@H](CC/C=C/C(=O)N(C)C)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]-N,N-dimethylhept-2-enediamide?
The InChIKey is WMWRQZHGLLMOKW-LKYAVPRHSA-N. The full InChI is InChI=1S/C32H33F3N6O6/c1-40(2)29(43)9-5-4-7-23(37-28(42)18-46-3)31(44)38-24-8-6-12-41(32(24)45)16-27-36-25-14-21(34)15-26(30(25)39-27)47-17-19-10-11-20(33)13-22(19)35/h5-6,8-15,23H,4,7,16-18H2,1-3H3,(H,36,39)(H,37,42)(H,38,44)/b9-5+/t23-/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]-N,N-dimethylhept-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]-N,N-dimethylhept-2-enediamide has a molecular weight of 654.65 g/mol, XLogP of 3.26, 14 rotatable bonds, 3 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]-N,N-dimethylhept-2-enediamide is sourced from PubChem (CID 146348688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).