(E,6S)-N'-[1-[[7-[(2,4-difluorophenyl)methoxy]-1H-indol-2-yl]methyl]-2-oxo-3-pyridinyl]-6-[(2-methoxyacetyl)amino]-N,N-dimethylhept-2-enediamide

C33H35F2N5O6 — CID 146347746

IUPAC(E,6S)-N'-[1-[[7-[(2,4-difluorophenyl)methoxy]-1H-indol-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(Cc2cc3cccc(OCc4ccc(F)cc4F)c3[nH]2)c1=O
InChIInChI=1S/C33H35F2N5O6/c1-39(2)30(42)12-5-4-9-26(37-29(41)20-45-3)32(43)38-27-10-7-15-40(33(27)44)18-24-16-21-8-6-11-28(31(21)36-24)46-19-22-13-14-23(34)17-25(22)35/h5-8,10-17,26,36H,4,9,18-20H2,1-3H3,(H,37,41)(H,38,43)/b12-5+/t26-/m0/s1
InChIKeyPTMCOLPIJJKEFF-AFSLHWDRSA-N
MW635.67 g/mol
LogP3.73
Rot. Bonds14

About (E,6S)-N'-[1-[[7-[(2,4-difluorophenyl)methoxy]-1H-indol-2-yl]methyl]-2-oxo-3-pyridinyl]-6-[(2-methoxyacetyl)amino]-N,N-dimethylhept-2-enediamide

(E,6S)-N'-[1-[[7-[(2,4-difluorophenyl)methoxy]-1H-indol-2-yl]methyl]-2-oxo-3-pyridinyl]-6-[(2-methoxyacetyl)amino]-N,N-dimethylhept-2-enediamide (PubChem CID 146347746) has the molecular formula C33H35F2N5O6 and a molecular weight of 635.67 g/mol. Its IUPAC name is (E,6S)-N'-[1-[[7-[(2,4-difluorophenyl)methoxy]-1H-indol-2-yl]methyl]-2-oxo-3-pyridinyl]-6-[(2-methoxyacetyl)amino]-N,N-dimethylhept-2-enediamide.

Molecular Properties

Compound Name(E,6S)-N'-[1-[[7-[(2,4-difluorophenyl)methoxy]-1H-indol-2-yl]methyl]-2-oxo-3-pyridinyl]-6-[(2-methoxyacetyl)amino]-N,N-dimethylhept-2-enediamide
PubChem CID146347746
Molecular FormulaC33H35F2N5O6
Molecular Weight635.67 g/mol
Exact Mass635.26
IUPAC Name(E,6S)-N'-[1-[[7-[(2,4-difluorophenyl)methoxy]-1H-indol-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(Cc2cc3cccc(OCc4ccc(F)cc4F)c3[nH]2)c1=O
InChIInChI=1S/C33H35F2N5O6/c1-39(2)30(42)12-5-4-9-26(37-29(41)20-45-3)32(43)38-27-10-7-15-40(33(27)44)18-24-16-21-8-6-11-28(31(21)36-24)46-19-22-13-14-23(34)17-25(22)35/h5-8,10-17,26,36H,4,9,18-20H2,1-3H3,(H,37,41)(H,38,43)/b12-5+/t26-/m0/s1
InChIKeyPTMCOLPIJJKEFF-AFSLHWDRSA-N
XLogP3.73
TPSA134.76 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500635.67
LogP ≤ 53.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (E,6S)-N'-[1-[[7-[(2,4-difluorophenyl)methoxy]-1H-indol-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-[[7-[(2,4-difluorophenyl)methoxy]-1H-indol-2-yl]methyl]-2-oxo-3-pyridinyl]-6-[(2-methoxyacetyl)amino]-N,N-dimethylhept-2-enediamide?
The IUPAC name of (E,6S)-N'-[1-[[7-[(2,4-difluorophenyl)methoxy]-1H-indol-2-yl]methyl]-2-oxo-3-pyridinyl]-6-[(2-methoxyacetyl)amino]-N,N-dimethylhept-2-enediamide (CID 146347746) is (E,6S)-N'-[1-[[7-[(2,4-difluorophenyl)methoxy]-1H-indol-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-[[7-[(2,4-difluorophenyl)methoxy]-1H-indol-2-yl]methyl]-2-oxo-3-pyridinyl]-6-[(2-methoxyacetyl)amino]-N,N-dimethylhept-2-enediamide?
The canonical SMILES for (E,6S)-N'-[1-[[7-[(2,4-difluorophenyl)methoxy]-1H-indol-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(Cc2cc3cccc(OCc4ccc(F)cc4F)c3[nH]2)c1=O.
What is the InChIKey of (E,6S)-N'-[1-[[7-[(2,4-difluorophenyl)methoxy]-1H-indol-2-yl]methyl]-2-oxo-3-pyridinyl]-6-[(2-methoxyacetyl)amino]-N,N-dimethylhept-2-enediamide?
The InChIKey is PTMCOLPIJJKEFF-AFSLHWDRSA-N. The full InChI is InChI=1S/C33H35F2N5O6/c1-39(2)30(42)12-5-4-9-26(37-29(41)20-45-3)32(43)38-27-10-7-15-40(33(27)44)18-24-16-21-8-6-11-28(31(21)36-24)46-19-22-13-14-23(34)17-25(22)35/h5-8,10-17,26,36H,4,9,18-20H2,1-3H3,(H,37,41)(H,38,43)/b12-5+/t26-/m0/s1.
What are the key properties of (E,6S)-N'-[1-[[7-[(2,4-difluorophenyl)methoxy]-1H-indol-2-yl]methyl]-2-oxo-3-pyridinyl]-6-[(2-methoxyacetyl)amino]-N,N-dimethylhept-2-enediamide?
(E,6S)-N'-[1-[[7-[(2,4-difluorophenyl)methoxy]-1H-indol-2-yl]methyl]-2-oxo-3-pyridinyl]-6-[(2-methoxyacetyl)amino]-N,N-dimethylhept-2-enediamide has a molecular weight of 635.67 g/mol, XLogP of 3.73, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E,6S)-N'-[1-[[7-[(2,4-difluorophenyl)methoxy]-1H-indol-2-yl]methyl]-2-oxo-3-pyridinyl]-6-[(2-methoxyacetyl)amino]-N,N-dimethylhept-2-enediamide is sourced from PubChem (CID 146347746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).