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

C36H38F4N6O5 — CID 146348770

IUPAC(E,6S)-6-[(4,4-difluorocyclohexanecarbonyl)amino]-N'-[1-[[4-[(2,4-difluorophenyl)methoxy]-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]-N,N-dimethylhept-2-enediamide
SMILESCN(C)C(=O)/C=C/CC[C@H](NC(=O)C1CCC(F)(F)CC1)C(=O)Nc1cccn(Cc2nc3c(OCc4ccc(F)cc4F)cccc3[nH]2)c1=O
InChIInChI=1S/C36H38F4N6O5/c1-45(2)31(47)11-4-3-7-27(42-33(48)22-14-16-36(39,40)17-15-22)34(49)43-28-9-6-18-46(35(28)50)20-30-41-26-8-5-10-29(32(26)44-30)51-21-23-12-13-24(37)19-25(23)38/h4-6,8-13,18-19,22,27H,3,7,14-17,20-21H2,1-2H3,(H,41,44)(H,42,48)(H,43,49)/b11-4+/t27-/m0/s1
InChIKeyYOPRQNWKOGPIKM-ALDLVRNQSA-N
MW710.73 g/mol
LogP5.30
Rot. Bonds13

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

(E,6S)-6-[(4,4-difluorocyclohexanecarbonyl)amino]-N'-[1-[[4-[(2,4-difluorophenyl)methoxy]-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]-N,N-dimethylhept-2-enediamide (PubChem CID 146348770) has the molecular formula C36H38F4N6O5 and a molecular weight of 710.73 g/mol. Its IUPAC name is (E,6S)-6-[(4,4-difluorocyclohexanecarbonyl)amino]-N'-[1-[[4-[(2,4-difluorophenyl)methoxy]-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]-N,N-dimethylhept-2-enediamide.

Molecular Properties

Compound Name(E,6S)-6-[(4,4-difluorocyclohexanecarbonyl)amino]-N'-[1-[[4-[(2,4-difluorophenyl)methoxy]-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]-N,N-dimethylhept-2-enediamide
PubChem CID146348770
Molecular FormulaC36H38F4N6O5
Molecular Weight710.73 g/mol
Exact Mass710.28
IUPAC Name(E,6S)-6-[(4,4-difluorocyclohexanecarbonyl)amino]-N'-[1-[[4-[(2,4-difluorophenyl)methoxy]-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]-N,N-dimethylhept-2-enediamide
SMILESCN(C)C(=O)/C=C/CC[C@H](NC(=O)C1CCC(F)(F)CC1)C(=O)Nc1cccn(Cc2nc3c(OCc4ccc(F)cc4F)cccc3[nH]2)c1=O
InChIInChI=1S/C36H38F4N6O5/c1-45(2)31(47)11-4-3-7-27(42-33(48)22-14-16-36(39,40)17-15-22)34(49)43-28-9-6-18-46(35(28)50)20-30-41-26-8-5-10-29(32(26)44-30)51-21-23-12-13-24(37)19-25(23)38/h4-6,8-13,18-19,22,27H,3,7,14-17,20-21H2,1-2H3,(H,41,44)(H,42,48)(H,43,49)/b11-4+/t27-/m0/s1
InChIKeyYOPRQNWKOGPIKM-ALDLVRNQSA-N
XLogP5.30
TPSA138.42 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500710.73
LogP ≤ 55.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (E,6S)-6-[(4,4-difluorocyclohexanecarbonyl)amino]-N'-[1-[[4-[(2,4-difluorophenyl)methoxy]-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]-N,N-dimethylhept-2-enediamide?
The IUPAC name of (E,6S)-6-[(4,4-difluorocyclohexanecarbonyl)amino]-N'-[1-[[4-[(2,4-difluorophenyl)methoxy]-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]-N,N-dimethylhept-2-enediamide (CID 146348770) is (E,6S)-6-[(4,4-difluorocyclohexanecarbonyl)amino]-N'-[1-[[4-[(2,4-difluorophenyl)methoxy]-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]-N,N-dimethylhept-2-enediamide.
What is the SMILES notation for (E,6S)-6-[(4,4-difluorocyclohexanecarbonyl)amino]-N'-[1-[[4-[(2,4-difluorophenyl)methoxy]-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]-N,N-dimethylhept-2-enediamide?
The canonical SMILES for (E,6S)-6-[(4,4-difluorocyclohexanecarbonyl)amino]-N'-[1-[[4-[(2,4-difluorophenyl)methoxy]-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]-N,N-dimethylhept-2-enediamide is CN(C)C(=O)/C=C/CC[C@H](NC(=O)C1CCC(F)(F)CC1)C(=O)Nc1cccn(Cc2nc3c(OCc4ccc(F)cc4F)cccc3[nH]2)c1=O.
What is the InChIKey of (E,6S)-6-[(4,4-difluorocyclohexanecarbonyl)amino]-N'-[1-[[4-[(2,4-difluorophenyl)methoxy]-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]-N,N-dimethylhept-2-enediamide?
The InChIKey is YOPRQNWKOGPIKM-ALDLVRNQSA-N. The full InChI is InChI=1S/C36H38F4N6O5/c1-45(2)31(47)11-4-3-7-27(42-33(48)22-14-16-36(39,40)17-15-22)34(49)43-28-9-6-18-46(35(28)50)20-30-41-26-8-5-10-29(32(26)44-30)51-21-23-12-13-24(37)19-25(23)38/h4-6,8-13,18-19,22,27H,3,7,14-17,20-21H2,1-2H3,(H,41,44)(H,42,48)(H,43,49)/b11-4+/t27-/m0/s1.
What are the key properties of (E,6S)-6-[(4,4-difluorocyclohexanecarbonyl)amino]-N'-[1-[[4-[(2,4-difluorophenyl)methoxy]-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]-N,N-dimethylhept-2-enediamide?
(E,6S)-6-[(4,4-difluorocyclohexanecarbonyl)amino]-N'-[1-[[4-[(2,4-difluorophenyl)methoxy]-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]-N,N-dimethylhept-2-enediamide has a molecular weight of 710.73 g/mol, XLogP of 5.30, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E,6S)-6-[(4,4-difluorocyclohexanecarbonyl)amino]-N'-[1-[[4-[(2,4-difluorophenyl)methoxy]-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]-N,N-dimethylhept-2-enediamide is sourced from PubChem (CID 146348770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).