tert-butyl 3-[6-bromo-5-fluoro-3-[[5-(hydrazinecarbonyl)-2-pyridinyl]methyl]-2-oxobenzimidazol-1-yl]piperidine-1-carboxylate

C24H28BrFN6O4 — CID 155348226

IUPACtert-butyl 3-[6-bromo-5-fluoro-3-[[5-(hydrazinecarbonyl)-2-pyridinyl]methyl]-2-oxobenzimidazol-1-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(n2c(=O)n(Cc3ccc(C(=O)NN)cn3)c3cc(F)c(Br)cc32)C1
InChIInChI=1S/C24H28BrFN6O4/c1-24(2,3)36-23(35)30-8-4-5-16(13-30)32-20-9-17(25)18(26)10-19(20)31(22(32)34)12-15-7-6-14(11-28-15)21(33)29-27/h6-7,9-11,16H,4-5,8,12-13,27H2,1-3H3,(H,29,33)
InChIKeyLLNQLIGYPSEBGT-UHFFFAOYSA-N
MW563.43 g/mol
LogP3.32
Rot. Bonds4

About tert-butyl 3-[6-bromo-5-fluoro-3-[[5-(hydrazinecarbonyl)-2-pyridinyl]methyl]-2-oxobenzimidazol-1-yl]piperidine-1-carboxylate

tert-butyl 3-[6-bromo-5-fluoro-3-[[5-(hydrazinecarbonyl)-2-pyridinyl]methyl]-2-oxobenzimidazol-1-yl]piperidine-1-carboxylate (PubChem CID 155348226) has the molecular formula C24H28BrFN6O4 and a molecular weight of 563.43 g/mol. Its IUPAC name is tert-butyl 3-[6-bromo-5-fluoro-3-[[5-(hydrazinecarbonyl)-2-pyridinyl]methyl]-2-oxobenzimidazol-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[6-bromo-5-fluoro-3-[[5-(hydrazinecarbonyl)-2-pyridinyl]methyl]-2-oxobenzimidazol-1-yl]piperidine-1-carboxylate
PubChem CID155348226
Molecular FormulaC24H28BrFN6O4
Molecular Weight563.43 g/mol
Exact Mass562.13
IUPAC Nametert-butyl 3-[6-bromo-5-fluoro-3-[[5-(hydrazinecarbonyl)-2-pyridinyl]methyl]-2-oxobenzimidazol-1-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(n2c(=O)n(Cc3ccc(C(=O)NN)cn3)c3cc(F)c(Br)cc32)C1
InChIInChI=1S/C24H28BrFN6O4/c1-24(2,3)36-23(35)30-8-4-5-16(13-30)32-20-9-17(25)18(26)10-19(20)31(22(32)34)12-15-7-6-14(11-28-15)21(33)29-27/h6-7,9-11,16H,4-5,8,12-13,27H2,1-3H3,(H,29,33)
InChIKeyLLNQLIGYPSEBGT-UHFFFAOYSA-N
XLogP3.32
TPSA124.48 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.43
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 3-(6-bromo-5-fluoro-2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate
CID 155348177
tert-butyl 4-[[6-bromo-3-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-5-fluoro-2-oxobenzimidazol-1-yl]methyl]piperidine-1-carboxylate
CID 155341669
3-[6-bromo-3-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-5-fluoro-2-oxobenzimidazol-1-yl]pyrrolidine-1-carboxylic acid
CID 175205049
4-fluoro-3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]benzoic acid
CID 113227118
tert-butyl (3R)-3-[4-amino-3-(4-hydroxyphenyl)-2-oxoimidazo[4,5-c]pyridin-1-yl]piperidine-1-carboxylate
CID 141449413
tert-butyl 4-[6-chloro-3-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-2-oxobenzimidazol-1-yl]piperidine-1-carboxylate
CID 155730044
tert-butyl 3-[(3,5-difluoro-2-pyridinyl)methyl]piperidine-1-carboxylate
CID 135135166
tert-butyl 4-(3-bromo-4-fluoroanilino)azepane-1-carboxylate
CID 104775969
tert-butyl 3-[3-[(3,4-dimethoxyphenyl)methyl]-2-oxo-5-(trifluoromethyl)benzimidazol-1-yl]pyrrolidine-1-carboxylate
CID 18509669
tert-butyl 4-[[5-(hydrazinecarbonyl)-2-pyridinyl]methyl-(3-methylphenyl)sulfamoyl]piperidine-1-carboxylate
CID 126506125
tert-butyl 3-[6-(acetamidomethyl)-3-[(3,4-dimethoxyphenyl)methyl]-2,4-dioxoquinazolin-1-yl]piperidine-1-carboxylate
CID 59587074
(3S)-3-[3-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-5-fluoro-2-oxo-6-pyridin-4-ylbenzimidazol-1-yl]piperidine-1-carboxylic acid
CID 155341647

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[6-bromo-5-fluoro-3-[[5-(hydrazinecarbonyl)-2-pyridinyl]methyl]-2-oxobenzimidazol-1-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[6-bromo-5-fluoro-3-[[5-(hydrazinecarbonyl)-2-pyridinyl]methyl]-2-oxobenzimidazol-1-yl]piperidine-1-carboxylate (CID 155348226) is tert-butyl 3-[6-bromo-5-fluoro-3-[[5-(hydrazinecarbonyl)-2-pyridinyl]methyl]-2-oxobenzimidazol-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[6-bromo-5-fluoro-3-[[5-(hydrazinecarbonyl)-2-pyridinyl]methyl]-2-oxobenzimidazol-1-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[6-bromo-5-fluoro-3-[[5-(hydrazinecarbonyl)-2-pyridinyl]methyl]-2-oxobenzimidazol-1-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC(n2c(=O)n(Cc3ccc(C(=O)NN)cn3)c3cc(F)c(Br)cc32)C1.
What is the InChIKey of tert-butyl 3-[6-bromo-5-fluoro-3-[[5-(hydrazinecarbonyl)-2-pyridinyl]methyl]-2-oxobenzimidazol-1-yl]piperidine-1-carboxylate?
The InChIKey is LLNQLIGYPSEBGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28BrFN6O4/c1-24(2,3)36-23(35)30-8-4-5-16(13-30)32-20-9-17(25)18(26)10-19(20)31(22(32)34)12-15-7-6-14(11-28-15)21(33)29-27/h6-7,9-11,16H,4-5,8,12-13,27H2,1-3H3,(H,29,33).
What are the key properties of tert-butyl 3-[6-bromo-5-fluoro-3-[[5-(hydrazinecarbonyl)-2-pyridinyl]methyl]-2-oxobenzimidazol-1-yl]piperidine-1-carboxylate?
tert-butyl 3-[6-bromo-5-fluoro-3-[[5-(hydrazinecarbonyl)-2-pyridinyl]methyl]-2-oxobenzimidazol-1-yl]piperidine-1-carboxylate has a molecular weight of 563.43 g/mol, XLogP of 3.32, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[6-bromo-5-fluoro-3-[[5-(hydrazinecarbonyl)-2-pyridinyl]methyl]-2-oxobenzimidazol-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 155348226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).