4-[(2,4-difluorophenyl)methoxy]-2-[[3-[[(E)-7-(dimethylamino)-2-(dimethylcarbamoyloxy)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-5,6-difluorobenzimidazole-1-carboxylic acid

C33H32F4N6O8 — CID 146347808

IUPAC4-[(2,4-difluorophenyl)methoxy]-2-[[3-[[(E)-7-(dimethylamino)-2-(dimethylcarbamoyloxy)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-5,6-difluorobenzimidazole-1-carboxylic acid
SMILESCN(C)C(=O)/C=C/CCC(OC(=O)N(C)C)C(=O)Nc1cccn(Cc2nc3c(OCc4ccc(F)cc4F)c(F)c(F)cc3n2C(=O)O)c1=O
InChIInChI=1S/C33H32F4N6O8/c1-40(2)26(44)10-6-5-9-24(51-33(49)41(3)4)30(45)38-22-8-7-13-42(31(22)46)16-25-39-28-23(43(25)32(47)48)15-21(36)27(37)29(28)50-17-18-11-12-19(34)14-20(18)35/h6-8,10-15,24H,5,9,16-17H2,1-4H3,(H,38,45)(H,47,48)/b10-6+
InChIKeyOLKQWRNALZCAJM-UXBLZVDNSA-N
MW716.65 g/mol
LogP4.34
Rot. Bonds12

About 4-[(2,4-difluorophenyl)methoxy]-2-[[3-[[(E)-7-(dimethylamino)-2-(dimethylcarbamoyloxy)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-5,6-difluorobenzimidazole-1-carboxylic acid

4-[(2,4-difluorophenyl)methoxy]-2-[[3-[[(E)-7-(dimethylamino)-2-(dimethylcarbamoyloxy)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-5,6-difluorobenzimidazole-1-carboxylic acid (PubChem CID 146347808) has the molecular formula C33H32F4N6O8 and a molecular weight of 716.65 g/mol. Its IUPAC name is 4-[(2,4-difluorophenyl)methoxy]-2-[[3-[[(E)-7-(dimethylamino)-2-(dimethylcarbamoyloxy)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-5,6-difluorobenzimidazole-1-carboxylic acid.

Molecular Properties

Compound Name4-[(2,4-difluorophenyl)methoxy]-2-[[3-[[(E)-7-(dimethylamino)-2-(dimethylcarbamoyloxy)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-5,6-difluorobenzimidazole-1-carboxylic acid
PubChem CID146347808
Molecular FormulaC33H32F4N6O8
Molecular Weight716.65 g/mol
Exact Mass716.22
IUPAC Name4-[(2,4-difluorophenyl)methoxy]-2-[[3-[[(E)-7-(dimethylamino)-2-(dimethylcarbamoyloxy)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-5,6-difluorobenzimidazole-1-carboxylic acid
SMILESCN(C)C(=O)/C=C/CCC(OC(=O)N(C)C)C(=O)Nc1cccn(Cc2nc3c(OCc4ccc(F)cc4F)c(F)c(F)cc3n2C(=O)O)c1=O
InChIInChI=1S/C33H32F4N6O8/c1-40(2)26(44)10-6-5-9-24(51-33(49)41(3)4)30(45)38-22-8-7-13-42(31(22)46)16-25-39-28-23(43(25)32(47)48)15-21(36)27(37)29(28)50-17-18-11-12-19(34)14-20(18)35/h6-8,10-15,24H,5,9,16-17H2,1-4H3,(H,38,45)(H,47,48)/b10-6+
InChIKeyOLKQWRNALZCAJM-UXBLZVDNSA-N
XLogP4.34
TPSA165.30 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500716.65
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 4-[(2,4-difluorophenyl)methoxy]-2-[[3-[[(E)-7-(dimethylamino)-2-(dimethylcarbamoyloxy)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-5,6-difluorobenzimidazole-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(2,4-difluorophenyl)methoxy]-2-[[3-[[(E)-7-(dimethylamino)-2-(dimethylcarbamoyloxy)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-5,6-difluorobenzimidazole-1-carboxylic acid?
The IUPAC name of 4-[(2,4-difluorophenyl)methoxy]-2-[[3-[[(E)-7-(dimethylamino)-2-(dimethylcarbamoyloxy)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-5,6-difluorobenzimidazole-1-carboxylic acid (CID 146347808) is 4-[(2,4-difluorophenyl)methoxy]-2-[[3-[[(E)-7-(dimethylamino)-2-(dimethylcarbamoyloxy)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-5,6-difluorobenzimidazole-1-carboxylic acid.
What is the SMILES notation for 4-[(2,4-difluorophenyl)methoxy]-2-[[3-[[(E)-7-(dimethylamino)-2-(dimethylcarbamoyloxy)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-5,6-difluorobenzimidazole-1-carboxylic acid?
The canonical SMILES for 4-[(2,4-difluorophenyl)methoxy]-2-[[3-[[(E)-7-(dimethylamino)-2-(dimethylcarbamoyloxy)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-5,6-difluorobenzimidazole-1-carboxylic acid is CN(C)C(=O)/C=C/CCC(OC(=O)N(C)C)C(=O)Nc1cccn(Cc2nc3c(OCc4ccc(F)cc4F)c(F)c(F)cc3n2C(=O)O)c1=O.
What is the InChIKey of 4-[(2,4-difluorophenyl)methoxy]-2-[[3-[[(E)-7-(dimethylamino)-2-(dimethylcarbamoyloxy)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-5,6-difluorobenzimidazole-1-carboxylic acid?
The InChIKey is OLKQWRNALZCAJM-UXBLZVDNSA-N. The full InChI is InChI=1S/C33H32F4N6O8/c1-40(2)26(44)10-6-5-9-24(51-33(49)41(3)4)30(45)38-22-8-7-13-42(31(22)46)16-25-39-28-23(43(25)32(47)48)15-21(36)27(37)29(28)50-17-18-11-12-19(34)14-20(18)35/h6-8,10-15,24H,5,9,16-17H2,1-4H3,(H,38,45)(H,47,48)/b10-6+.
What are the key properties of 4-[(2,4-difluorophenyl)methoxy]-2-[[3-[[(E)-7-(dimethylamino)-2-(dimethylcarbamoyloxy)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-5,6-difluorobenzimidazole-1-carboxylic acid?
4-[(2,4-difluorophenyl)methoxy]-2-[[3-[[(E)-7-(dimethylamino)-2-(dimethylcarbamoyloxy)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-5,6-difluorobenzimidazole-1-carboxylic acid has a molecular weight of 716.65 g/mol, XLogP of 4.34, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,4-difluorophenyl)methoxy]-2-[[3-[[(E)-7-(dimethylamino)-2-(dimethylcarbamoyloxy)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-5,6-difluorobenzimidazole-1-carboxylic acid is sourced from PubChem (CID 146347808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).