(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]hept-2-enediamide

C33H27F4N7O5 — CID 146349089

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]hept-2-enediamide
SMILESNC(=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/C33H27F4N7O5/c34-19-8-7-18(22(37)12-19)17-49-27-14-21(36)13-26-30(27)43-29(40-26)16-44-11-3-5-25(33(44)48)42-32(47)24(4-1-2-6-28(38)45)41-31(46)23-10-9-20(35)15-39-23/h2-3,5-15,24H,1,4,16-17H2,(H2,38,45)(H,40,43)(H,41,46)(H,42,47)/b6-2+/t24-/m0/s1
InChIKeyBDXGVEXFBPZUJG-JGZGHEEISA-N
MW677.62 g/mol
LogP3.86
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]hept-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]hept-2-enediamide (PubChem CID 146349089) has the molecular formula C33H27F4N7O5 and a molecular weight of 677.62 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]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-[(5-fluoropyridine-2-carbonyl)amino]hept-2-enediamide
PubChem CID146349089
Molecular FormulaC33H27F4N7O5
Molecular Weight677.62 g/mol
Exact Mass677.20
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]hept-2-enediamide
SMILESNC(=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/C33H27F4N7O5/c34-19-8-7-18(22(37)12-19)17-49-27-14-21(36)13-26-30(27)43-29(40-26)16-44-11-3-5-25(33(44)48)42-32(47)24(4-1-2-6-28(38)45)41-31(46)23-10-9-20(35)15-39-23/h2-3,5-15,24H,1,4,16-17H2,(H2,38,45)(H,40,43)(H,41,46)(H,42,47)/b6-2+/t24-/m0/s1
InChIKeyBDXGVEXFBPZUJG-JGZGHEEISA-N
XLogP3.86
TPSA174.09 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500677.62
LogP ≤ 53.86
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-[(5-fluoropyridine-2-carbonyl)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-[(5-fluoropyridine-2-carbonyl)amino]hept-2-enediamide (CID 146349089) 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]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-[(5-fluoropyridine-2-carbonyl)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-[(5-fluoropyridine-2-carbonyl)amino]hept-2-enediamide is NC(=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]hept-2-enediamide?
The InChIKey is BDXGVEXFBPZUJG-JGZGHEEISA-N. The full InChI is InChI=1S/C33H27F4N7O5/c34-19-8-7-18(22(37)12-19)17-49-27-14-21(36)13-26-30(27)43-29(40-26)16-44-11-3-5-25(33(44)48)42-32(47)24(4-1-2-6-28(38)45)41-31(46)23-10-9-20(35)15-39-23/h2-3,5-15,24H,1,4,16-17H2,(H2,38,45)(H,40,43)(H,41,46)(H,42,47)/b6-2+/t24-/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]hept-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]hept-2-enediamide has a molecular weight of 677.62 g/mol, XLogP of 3.86, 13 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-[(5-fluoropyridine-2-carbonyl)amino]hept-2-enediamide is sourced from PubChem (CID 146349089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).