tert-butyl 5,7-difluoro-4-(2-methylpropyl)-2-[(3-nitro-2-oxo-1-pyridinyl)methyl]benzimidazole-1-carboxylate

C22H24F2N4O5 — CID 146349576

IUPACtert-butyl 5,7-difluoro-4-(2-methylpropyl)-2-[(3-nitro-2-oxo-1-pyridinyl)methyl]benzimidazole-1-carboxylate
SMILESCC(C)Cc1c(F)cc(F)c2c1nc(Cn1cccc([N+](=O)[O-])c1=O)n2C(=O)OC(C)(C)C
InChIInChI=1S/C22H24F2N4O5/c1-12(2)9-13-14(23)10-15(24)19-18(13)25-17(27(19)21(30)33-22(3,4)5)11-26-8-6-7-16(20(26)29)28(31)32/h6-8,10,12H,9,11H2,1-5H3
InChIKeyIYOBIQZIRILOSN-UHFFFAOYSA-N
MW462.45 g/mol
LogP4.41
Rot. Bonds5

About tert-butyl 5,7-difluoro-4-(2-methylpropyl)-2-[(3-nitro-2-oxo-1-pyridinyl)methyl]benzimidazole-1-carboxylate

tert-butyl 5,7-difluoro-4-(2-methylpropyl)-2-[(3-nitro-2-oxo-1-pyridinyl)methyl]benzimidazole-1-carboxylate (PubChem CID 146349576) has the molecular formula C22H24F2N4O5 and a molecular weight of 462.45 g/mol. Its IUPAC name is tert-butyl 5,7-difluoro-4-(2-methylpropyl)-2-[(3-nitro-2-oxo-1-pyridinyl)methyl]benzimidazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5,7-difluoro-4-(2-methylpropyl)-2-[(3-nitro-2-oxo-1-pyridinyl)methyl]benzimidazole-1-carboxylate
PubChem CID146349576
Molecular FormulaC22H24F2N4O5
Molecular Weight462.45 g/mol
Exact Mass462.17
IUPAC Nametert-butyl 5,7-difluoro-4-(2-methylpropyl)-2-[(3-nitro-2-oxo-1-pyridinyl)methyl]benzimidazole-1-carboxylate
SMILESCC(C)Cc1c(F)cc(F)c2c1nc(Cn1cccc([N+](=O)[O-])c1=O)n2C(=O)OC(C)(C)C
InChIInChI=1S/C22H24F2N4O5/c1-12(2)9-13-14(23)10-15(24)19-18(13)25-17(27(19)21(30)33-22(3,4)5)11-26-8-6-7-16(20(26)29)28(31)32/h6-8,10,12H,9,11H2,1-5H3
InChIKeyIYOBIQZIRILOSN-UHFFFAOYSA-N
XLogP4.41
TPSA109.26 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.45
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze tert-butyl 5,7-difluoro-4-(2-methylpropyl)-2-[(3-nitro-2-oxo-1-pyridinyl)methyl]benzimidazole-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 2-[[3-[[(E)-7-(dimethylamino)-2-[(methoxycarbonylamino)methyl]-7-oxohept-5-enyl]amino]-2-oxo-1-pyridinyl]methyl]-5,7-difluoro-4-(2-methylpropyl)benzimidazole-1-carboxylate
CID 167295721
tert-butyl 2-[(3-amino-2-oxo-1-pyridinyl)methyl]-4-(2,4-difluorophenoxy)-5,7-difluorobenzimidazole-1-carboxylate
CID 146363940
tert-butyl 2-[[3-[[(E)-7-(dimethylamino)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-5,7-difluoro-4-propan-2-yloxybenzimidazole-1-carboxylate
CID 170077273
tert-butyl 4-(2-methylpropyl)-5-nitrobenzimidazole-1-carboxylate
CID 138559634
1-[[5-fluoro-1-(2-methylpropyl)indol-2-yl]methyl]-3-nitropyridin-2-one
CID 146349362
1-(2-methylpropyl)-3-nitropyridin-2-one
CID 90225152
tert-butyl 2-[[3-(methylamino)-2-oxo-1-pyridinyl]methyl]-4-(2-methylpropyl)indole-1-carboxylate
CID 153402793
1-[(6-amino-2-pyridinyl)methyl]-3-nitropyridin-2-one
CID 79230769
1-[3-(tert-butylamino)-2-hydroxypropyl]-3-nitropyridin-2-one
CID 115475688
methyl 4-chloro-3-[(3-nitro-2-oxo-1-pyridinyl)methyl]benzoate
CID 75519039
5-methyl-4-[(3-nitro-2-oxo-1-pyridinyl)methyl]thiophene-2-carbohydrazide
CID 80733848
methyl 3-methyl-5-[(3-nitro-2-oxo-1-pyridinyl)methyl]furan-2-carboxylate
CID 71976905

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5,7-difluoro-4-(2-methylpropyl)-2-[(3-nitro-2-oxo-1-pyridinyl)methyl]benzimidazole-1-carboxylate?
The IUPAC name of tert-butyl 5,7-difluoro-4-(2-methylpropyl)-2-[(3-nitro-2-oxo-1-pyridinyl)methyl]benzimidazole-1-carboxylate (CID 146349576) is tert-butyl 5,7-difluoro-4-(2-methylpropyl)-2-[(3-nitro-2-oxo-1-pyridinyl)methyl]benzimidazole-1-carboxylate.
What is the SMILES notation for tert-butyl 5,7-difluoro-4-(2-methylpropyl)-2-[(3-nitro-2-oxo-1-pyridinyl)methyl]benzimidazole-1-carboxylate?
The canonical SMILES for tert-butyl 5,7-difluoro-4-(2-methylpropyl)-2-[(3-nitro-2-oxo-1-pyridinyl)methyl]benzimidazole-1-carboxylate is CC(C)Cc1c(F)cc(F)c2c1nc(Cn1cccc([N+](=O)[O-])c1=O)n2C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 5,7-difluoro-4-(2-methylpropyl)-2-[(3-nitro-2-oxo-1-pyridinyl)methyl]benzimidazole-1-carboxylate?
The InChIKey is IYOBIQZIRILOSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F2N4O5/c1-12(2)9-13-14(23)10-15(24)19-18(13)25-17(27(19)21(30)33-22(3,4)5)11-26-8-6-7-16(20(26)29)28(31)32/h6-8,10,12H,9,11H2,1-5H3.
What are the key properties of tert-butyl 5,7-difluoro-4-(2-methylpropyl)-2-[(3-nitro-2-oxo-1-pyridinyl)methyl]benzimidazole-1-carboxylate?
tert-butyl 5,7-difluoro-4-(2-methylpropyl)-2-[(3-nitro-2-oxo-1-pyridinyl)methyl]benzimidazole-1-carboxylate has a molecular weight of 462.45 g/mol, XLogP of 4.41, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5,7-difluoro-4-(2-methylpropyl)-2-[(3-nitro-2-oxo-1-pyridinyl)methyl]benzimidazole-1-carboxylate is sourced from PubChem (CID 146349576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).