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

C31H32F2N6O6 — CID 146347516

IUPAC(E,6S)-N'-[1-[[4-(2,4-difluorophenoxy)-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(Oc4ccc(F)cc4F)cccc3[nH]2)c1=O
InChIInChI=1S/C31H32F2N6O6/c1-38(2)28(41)12-5-4-8-22(35-27(40)18-44-3)30(42)36-23-10-7-15-39(31(23)43)17-26-34-21-9-6-11-25(29(21)37-26)45-24-14-13-19(32)16-20(24)33/h5-7,9-16,22H,4,8,17-18H2,1-3H3,(H,34,37)(H,35,40)(H,36,42)/b12-5+/t22-/m0/s1
InChIKeyHVYUOGUDDQFGPO-GLOIGSRVSA-N
MW622.63 g/mol
LogP3.34
Rot. Bonds13

About (E,6S)-N'-[1-[[4-(2,4-difluorophenoxy)-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-difluorophenoxy)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]-6-[(2-methoxyacetyl)amino]-N,N-dimethylhept-2-enediamide (PubChem CID 146347516) has the molecular formula C31H32F2N6O6 and a molecular weight of 622.63 g/mol. Its IUPAC name is (E,6S)-N'-[1-[[4-(2,4-difluorophenoxy)-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-difluorophenoxy)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]-6-[(2-methoxyacetyl)amino]-N,N-dimethylhept-2-enediamide
PubChem CID146347516
Molecular FormulaC31H32F2N6O6
Molecular Weight622.63 g/mol
Exact Mass622.24
IUPAC Name(E,6S)-N'-[1-[[4-(2,4-difluorophenoxy)-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(Oc4ccc(F)cc4F)cccc3[nH]2)c1=O
InChIInChI=1S/C31H32F2N6O6/c1-38(2)28(41)12-5-4-8-22(35-27(40)18-44-3)30(42)36-23-10-7-15-39(31(23)43)17-26-34-21-9-6-11-25(29(21)37-26)45-24-14-13-19(32)16-20(24)33/h5-7,9-16,22H,4,8,17-18H2,1-3H3,(H,34,37)(H,35,40)(H,36,42)/b12-5+/t22-/m0/s1
InChIKeyHVYUOGUDDQFGPO-GLOIGSRVSA-N
XLogP3.34
TPSA147.65 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500622.63
LogP ≤ 53.34
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-difluorophenoxy)-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-difluorophenoxy)-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-difluorophenoxy)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]-6-[(2-methoxyacetyl)amino]-N,N-dimethylhept-2-enediamide (CID 146347516) is (E,6S)-N'-[1-[[4-(2,4-difluorophenoxy)-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-difluorophenoxy)-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-difluorophenoxy)-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(Oc4ccc(F)cc4F)cccc3[nH]2)c1=O.
What is the InChIKey of (E,6S)-N'-[1-[[4-(2,4-difluorophenoxy)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]-6-[(2-methoxyacetyl)amino]-N,N-dimethylhept-2-enediamide?
The InChIKey is HVYUOGUDDQFGPO-GLOIGSRVSA-N. The full InChI is InChI=1S/C31H32F2N6O6/c1-38(2)28(41)12-5-4-8-22(35-27(40)18-44-3)30(42)36-23-10-7-15-39(31(23)43)17-26-34-21-9-6-11-25(29(21)37-26)45-24-14-13-19(32)16-20(24)33/h5-7,9-16,22H,4,8,17-18H2,1-3H3,(H,34,37)(H,35,40)(H,36,42)/b12-5+/t22-/m0/s1.
What are the key properties of (E,6S)-N'-[1-[[4-(2,4-difluorophenoxy)-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-difluorophenoxy)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]-6-[(2-methoxyacetyl)amino]-N,N-dimethylhept-2-enediamide has a molecular weight of 622.63 g/mol, XLogP of 3.34, 13 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-difluorophenoxy)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]-6-[(2-methoxyacetyl)amino]-N,N-dimethylhept-2-enediamide is sourced from PubChem (CID 146347516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).