[(E,2S)-1-[[1-[[4-[(2,4-difluorophenyl)methoxy]-6-fluoro-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-7-(dimethylamino)-1,7-dioxohept-5-en-2-yl] N,N-dimethylcarbamate

C32H33F3N6O6 — CID 146348885

IUPAC[(E,2S)-1-[[1-[[4-[(2,4-difluorophenyl)methoxy]-6-fluoro-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-7-(dimethylamino)-1,7-dioxohept-5-en-2-yl] N,N-dimethylcarbamate
SMILESCN(C)C(=O)/C=C/CC[C@H](OC(=O)N(C)C)C(=O)Nc1cccn(Cc2nc3c(OCc4ccc(F)cc4F)cc(F)cc3[nH]2)c1=O
InChIInChI=1S/C32H33F3N6O6/c1-39(2)28(42)10-6-5-9-25(47-32(45)40(3)4)30(43)37-23-8-7-13-41(31(23)44)17-27-36-24-15-21(34)16-26(29(24)38-27)46-18-19-11-12-20(33)14-22(19)35/h6-8,10-16,25H,5,9,17-18H2,1-4H3,(H,36,38)(H,37,43)/b10-6+/t25-/m0/s1
InChIKeyLEGXCHPOROGKQH-ZYJSVEMRSA-N
MW654.65 g/mol
LogP4.20
Rot. Bonds12

About [(E,2S)-1-[[1-[[4-[(2,4-difluorophenyl)methoxy]-6-fluoro-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-7-(dimethylamino)-1,7-dioxohept-5-en-2-yl] N,N-dimethylcarbamate

[(E,2S)-1-[[1-[[4-[(2,4-difluorophenyl)methoxy]-6-fluoro-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-7-(dimethylamino)-1,7-dioxohept-5-en-2-yl] N,N-dimethylcarbamate (PubChem CID 146348885) has the molecular formula C32H33F3N6O6 and a molecular weight of 654.65 g/mol. Its IUPAC name is [(E,2S)-1-[[1-[[4-[(2,4-difluorophenyl)methoxy]-6-fluoro-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-7-(dimethylamino)-1,7-dioxohept-5-en-2-yl] N,N-dimethylcarbamate.

Molecular Properties

Compound Name[(E,2S)-1-[[1-[[4-[(2,4-difluorophenyl)methoxy]-6-fluoro-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-7-(dimethylamino)-1,7-dioxohept-5-en-2-yl] N,N-dimethylcarbamate
PubChem CID146348885
Molecular FormulaC32H33F3N6O6
Molecular Weight654.65 g/mol
Exact Mass654.24
IUPAC Name[(E,2S)-1-[[1-[[4-[(2,4-difluorophenyl)methoxy]-6-fluoro-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-7-(dimethylamino)-1,7-dioxohept-5-en-2-yl] N,N-dimethylcarbamate
SMILESCN(C)C(=O)/C=C/CC[C@H](OC(=O)N(C)C)C(=O)Nc1cccn(Cc2nc3c(OCc4ccc(F)cc4F)cc(F)cc3[nH]2)c1=O
InChIInChI=1S/C32H33F3N6O6/c1-39(2)28(42)10-6-5-9-25(47-32(45)40(3)4)30(43)37-23-8-7-13-41(31(23)44)17-27-36-24-15-21(34)16-26(29(24)38-27)46-18-19-11-12-20(33)14-22(19)35/h6-8,10-16,25H,5,9,17-18H2,1-4H3,(H,36,38)(H,37,43)/b10-6+/t25-/m0/s1
InChIKeyLEGXCHPOROGKQH-ZYJSVEMRSA-N
XLogP4.20
TPSA138.86 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500654.65
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(E,2S)-1-[[1-[[4-[(2,4-difluorophenyl)methoxy]-6-fluoro-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-7-(dimethylamino)-1,7-dioxohept-5-en-2-yl] N,N-dimethylcarbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(E,2S)-1-[[1-[[4-[(2,4-difluorophenyl)methoxy]-6-fluoro-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-7-(dimethylamino)-1,7-dioxohept-5-en-2-yl] N,N-dimethylcarbamate?
The IUPAC name of [(E,2S)-1-[[1-[[4-[(2,4-difluorophenyl)methoxy]-6-fluoro-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-7-(dimethylamino)-1,7-dioxohept-5-en-2-yl] N,N-dimethylcarbamate (CID 146348885) is [(E,2S)-1-[[1-[[4-[(2,4-difluorophenyl)methoxy]-6-fluoro-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-7-(dimethylamino)-1,7-dioxohept-5-en-2-yl] N,N-dimethylcarbamate.
What is the SMILES notation for [(E,2S)-1-[[1-[[4-[(2,4-difluorophenyl)methoxy]-6-fluoro-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-7-(dimethylamino)-1,7-dioxohept-5-en-2-yl] N,N-dimethylcarbamate?
The canonical SMILES for [(E,2S)-1-[[1-[[4-[(2,4-difluorophenyl)methoxy]-6-fluoro-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-7-(dimethylamino)-1,7-dioxohept-5-en-2-yl] N,N-dimethylcarbamate is CN(C)C(=O)/C=C/CC[C@H](OC(=O)N(C)C)C(=O)Nc1cccn(Cc2nc3c(OCc4ccc(F)cc4F)cc(F)cc3[nH]2)c1=O.
What is the InChIKey of [(E,2S)-1-[[1-[[4-[(2,4-difluorophenyl)methoxy]-6-fluoro-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-7-(dimethylamino)-1,7-dioxohept-5-en-2-yl] N,N-dimethylcarbamate?
The InChIKey is LEGXCHPOROGKQH-ZYJSVEMRSA-N. The full InChI is InChI=1S/C32H33F3N6O6/c1-39(2)28(42)10-6-5-9-25(47-32(45)40(3)4)30(43)37-23-8-7-13-41(31(23)44)17-27-36-24-15-21(34)16-26(29(24)38-27)46-18-19-11-12-20(33)14-22(19)35/h6-8,10-16,25H,5,9,17-18H2,1-4H3,(H,36,38)(H,37,43)/b10-6+/t25-/m0/s1.
What are the key properties of [(E,2S)-1-[[1-[[4-[(2,4-difluorophenyl)methoxy]-6-fluoro-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-7-(dimethylamino)-1,7-dioxohept-5-en-2-yl] N,N-dimethylcarbamate?
[(E,2S)-1-[[1-[[4-[(2,4-difluorophenyl)methoxy]-6-fluoro-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-7-(dimethylamino)-1,7-dioxohept-5-en-2-yl] N,N-dimethylcarbamate has a molecular weight of 654.65 g/mol, XLogP of 4.20, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,2S)-1-[[1-[[4-[(2,4-difluorophenyl)methoxy]-6-fluoro-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-7-(dimethylamino)-1,7-dioxohept-5-en-2-yl] N,N-dimethylcarbamate is sourced from PubChem (CID 146348885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).