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

C32H32F4N6O6 — CID 146347921

IUPAC[(E,2S)-1-[[1-[[7-[(2,4-difluorophenyl)methoxy]-4,6-difluoro-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(F)cc(F)c(OCc4ccc(F)cc4F)c3[nH]2)c1=O
InChIInChI=1S/C32H32F4N6O6/c1-40(2)26(43)10-6-5-9-24(48-32(46)41(3)4)30(44)37-23-8-7-13-42(31(23)45)16-25-38-27-21(35)15-22(36)29(28(27)39-25)47-17-18-11-12-19(33)14-20(18)34/h6-8,10-15,24H,5,9,16-17H2,1-4H3,(H,37,44)(H,38,39)/b10-6+/t24-/m0/s1
InChIKeyKALIEPXTQGMJOU-VXFXUCHBSA-N
MW672.64 g/mol
LogP4.34
Rot. Bonds12

About [(E,2S)-1-[[1-[[7-[(2,4-difluorophenyl)methoxy]-4,6-difluoro-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-[[7-[(2,4-difluorophenyl)methoxy]-4,6-difluoro-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-7-(dimethylamino)-1,7-dioxohept-5-en-2-yl] N,N-dimethylcarbamate (PubChem CID 146347921) has the molecular formula C32H32F4N6O6 and a molecular weight of 672.64 g/mol. Its IUPAC name is [(E,2S)-1-[[1-[[7-[(2,4-difluorophenyl)methoxy]-4,6-difluoro-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-[[7-[(2,4-difluorophenyl)methoxy]-4,6-difluoro-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-7-(dimethylamino)-1,7-dioxohept-5-en-2-yl] N,N-dimethylcarbamate
PubChem CID146347921
Molecular FormulaC32H32F4N6O6
Molecular Weight672.64 g/mol
Exact Mass672.23
IUPAC Name[(E,2S)-1-[[1-[[7-[(2,4-difluorophenyl)methoxy]-4,6-difluoro-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(F)cc(F)c(OCc4ccc(F)cc4F)c3[nH]2)c1=O
InChIInChI=1S/C32H32F4N6O6/c1-40(2)26(43)10-6-5-9-24(48-32(46)41(3)4)30(44)37-23-8-7-13-42(31(23)45)16-25-38-27-21(35)15-22(36)29(28(27)39-25)47-17-18-11-12-19(33)14-20(18)34/h6-8,10-15,24H,5,9,16-17H2,1-4H3,(H,37,44)(H,38,39)/b10-6+/t24-/m0/s1
InChIKeyKALIEPXTQGMJOU-VXFXUCHBSA-N
XLogP4.34
TPSA138.86 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500672.64
LogP ≤ 54.34
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-[[7-[(2,4-difluorophenyl)methoxy]-4,6-difluoro-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-7-(dimethylamino)-1,7-dioxohept-5-en-2-yl] N,N-dimethylcarbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(E,2S)-1-[[1-[[7-[(2,4-difluorophenyl)methoxy]-4,6-difluoro-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-[[7-[(2,4-difluorophenyl)methoxy]-4,6-difluoro-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-7-(dimethylamino)-1,7-dioxohept-5-en-2-yl] N,N-dimethylcarbamate (CID 146347921) is [(E,2S)-1-[[1-[[7-[(2,4-difluorophenyl)methoxy]-4,6-difluoro-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-[[7-[(2,4-difluorophenyl)methoxy]-4,6-difluoro-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-[[7-[(2,4-difluorophenyl)methoxy]-4,6-difluoro-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(F)cc(F)c(OCc4ccc(F)cc4F)c3[nH]2)c1=O.
What is the InChIKey of [(E,2S)-1-[[1-[[7-[(2,4-difluorophenyl)methoxy]-4,6-difluoro-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 KALIEPXTQGMJOU-VXFXUCHBSA-N. The full InChI is InChI=1S/C32H32F4N6O6/c1-40(2)26(43)10-6-5-9-24(48-32(46)41(3)4)30(44)37-23-8-7-13-42(31(23)45)16-25-38-27-21(35)15-22(36)29(28(27)39-25)47-17-18-11-12-19(33)14-20(18)34/h6-8,10-15,24H,5,9,16-17H2,1-4H3,(H,37,44)(H,38,39)/b10-6+/t24-/m0/s1.
What are the key properties of [(E,2S)-1-[[1-[[7-[(2,4-difluorophenyl)methoxy]-4,6-difluoro-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-[[7-[(2,4-difluorophenyl)methoxy]-4,6-difluoro-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 672.64 g/mol, XLogP of 4.34, 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-[[7-[(2,4-difluorophenyl)methoxy]-4,6-difluoro-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 146347921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).