(E,6S)-N'-[1-[[4-[(2,4-difluorophenyl)methoxy]-6-fluoro-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]-6-[(5-fluoropyridine-2-carbonyl)amino]-N,N-dimethylhept-2-enediamide

C35H31F4N7O5 — CID 146347796

IUPAC(E,6S)-N'-[1-[[4-[(2,4-difluorophenyl)methoxy]-6-fluoro-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]-6-[(5-fluoropyridine-2-carbonyl)amino]-N,N-dimethylhept-2-enediamide
SMILESCN(C)C(=O)/C=C/CC[C@H](NC(=O)c1ccc(F)cn1)C(=O)Nc1cccn(Cc2nc3c(OCc4ccc(F)cc4F)cc(F)cc3[nH]2)c1=O
InChIInChI=1S/C35H31F4N7O5/c1-45(2)31(47)8-4-3-6-26(42-33(48)25-12-11-22(37)17-40-25)34(49)43-27-7-5-13-46(35(27)50)18-30-41-28-15-23(38)16-29(32(28)44-30)51-19-20-9-10-21(36)14-24(20)39/h4-5,7-17,26H,3,6,18-19H2,1-2H3,(H,41,44)(H,42,48)(H,43,49)/b8-4+/t26-/m0/s1
InChIKeyJTYAUGOZIPQTIU-SVNLLAJMSA-N
MW705.67 g/mol
LogP4.47
Rot. Bonds13

About (E,6S)-N'-[1-[[4-[(2,4-difluorophenyl)methoxy]-6-fluoro-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]-6-[(5-fluoropyridine-2-carbonyl)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-[(5-fluoropyridine-2-carbonyl)amino]-N,N-dimethylhept-2-enediamide (PubChem CID 146347796) has the molecular formula C35H31F4N7O5 and a molecular weight of 705.67 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-[(5-fluoropyridine-2-carbonyl)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-[(5-fluoropyridine-2-carbonyl)amino]-N,N-dimethylhept-2-enediamide
PubChem CID146347796
Molecular FormulaC35H31F4N7O5
Molecular Weight705.67 g/mol
Exact Mass705.23
IUPAC Name(E,6S)-N'-[1-[[4-[(2,4-difluorophenyl)methoxy]-6-fluoro-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]-6-[(5-fluoropyridine-2-carbonyl)amino]-N,N-dimethylhept-2-enediamide
SMILESCN(C)C(=O)/C=C/CC[C@H](NC(=O)c1ccc(F)cn1)C(=O)Nc1cccn(Cc2nc3c(OCc4ccc(F)cc4F)cc(F)cc3[nH]2)c1=O
InChIInChI=1S/C35H31F4N7O5/c1-45(2)31(47)8-4-3-6-26(42-33(48)25-12-11-22(37)17-40-25)34(49)43-27-7-5-13-46(35(27)50)18-30-41-28-15-23(38)16-29(32(28)44-30)51-19-20-9-10-21(36)14-24(20)39/h4-5,7-17,26H,3,6,18-19H2,1-2H3,(H,41,44)(H,42,48)(H,43,49)/b8-4+/t26-/m0/s1
InChIKeyJTYAUGOZIPQTIU-SVNLLAJMSA-N
XLogP4.47
TPSA151.31 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500705.67
LogP ≤ 54.47
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-[(5-fluoropyridine-2-carbonyl)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-[(5-fluoropyridine-2-carbonyl)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-[(5-fluoropyridine-2-carbonyl)amino]-N,N-dimethylhept-2-enediamide (CID 146347796) is (E,6S)-N'-[1-[[4-[(2,4-difluorophenyl)methoxy]-6-fluoro-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]-6-[(5-fluoropyridine-2-carbonyl)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-[(5-fluoropyridine-2-carbonyl)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-[(5-fluoropyridine-2-carbonyl)amino]-N,N-dimethylhept-2-enediamide is CN(C)C(=O)/C=C/CC[C@H](NC(=O)c1ccc(F)cn1)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-[(5-fluoropyridine-2-carbonyl)amino]-N,N-dimethylhept-2-enediamide?
The InChIKey is JTYAUGOZIPQTIU-SVNLLAJMSA-N. The full InChI is InChI=1S/C35H31F4N7O5/c1-45(2)31(47)8-4-3-6-26(42-33(48)25-12-11-22(37)17-40-25)34(49)43-27-7-5-13-46(35(27)50)18-30-41-28-15-23(38)16-29(32(28)44-30)51-19-20-9-10-21(36)14-24(20)39/h4-5,7-17,26H,3,6,18-19H2,1-2H3,(H,41,44)(H,42,48)(H,43,49)/b8-4+/t26-/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-[(5-fluoropyridine-2-carbonyl)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-[(5-fluoropyridine-2-carbonyl)amino]-N,N-dimethylhept-2-enediamide has a molecular weight of 705.67 g/mol, XLogP of 4.47, 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-difluorophenyl)methoxy]-6-fluoro-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]-6-[(5-fluoropyridine-2-carbonyl)amino]-N,N-dimethylhept-2-enediamide is sourced from PubChem (CID 146347796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).