6-(4-bromo-2-fluoroanilino)-7-fluoro-N-(2-hydroxyethoxy)-3H-benzimidazole-5-carboxamide

C16H13BrF2N4O3 — CID 139593402

IUPAC6-(4-bromo-2-fluoroanilino)-7-fluoro-N-(2-hydroxyethoxy)-3H-benzimidazole-5-carboxamide
SMILESO=C(NOCCO)c1cc2[nH]cnc2c(F)c1Nc1ccc(Br)cc1F
InChIInChI=1S/C16H13BrF2N4O3/c17-8-1-2-11(10(18)5-8)22-14-9(16(25)23-26-4-3-24)6-12-15(13(14)19)21-7-20-12/h1-2,5-7,22,24H,3-4H2,(H,20,21)(H,23,25)
InChIKeyQTZWAOWRAYNIGD-UHFFFAOYSA-N
MW427.21 g/mol
LogP3.00
Rot. Bonds6

About 6-(4-bromo-2-fluoroanilino)-7-fluoro-N-(2-hydroxyethoxy)-3H-benzimidazole-5-carboxamide

6-(4-bromo-2-fluoroanilino)-7-fluoro-N-(2-hydroxyethoxy)-3H-benzimidazole-5-carboxamide (PubChem CID 139593402) has the molecular formula C16H13BrF2N4O3 and a molecular weight of 427.21 g/mol. Its IUPAC name is 6-(4-bromo-2-fluoroanilino)-7-fluoro-N-(2-hydroxyethoxy)-3H-benzimidazole-5-carboxamide.

Molecular Properties

Compound Name6-(4-bromo-2-fluoroanilino)-7-fluoro-N-(2-hydroxyethoxy)-3H-benzimidazole-5-carboxamide
PubChem CID139593402
Molecular FormulaC16H13BrF2N4O3
Molecular Weight427.21 g/mol
Exact Mass426.01
IUPAC Name6-(4-bromo-2-fluoroanilino)-7-fluoro-N-(2-hydroxyethoxy)-3H-benzimidazole-5-carboxamide
SMILESO=C(NOCCO)c1cc2[nH]cnc2c(F)c1Nc1ccc(Br)cc1F
InChIInChI=1S/C16H13BrF2N4O3/c17-8-1-2-11(10(18)5-8)22-14-9(16(25)23-26-4-3-24)6-12-15(13(14)19)21-7-20-12/h1-2,5-7,22,24H,3-4H2,(H,20,21)(H,23,25)
InChIKeyQTZWAOWRAYNIGD-UHFFFAOYSA-N
XLogP3.00
TPSA99.27 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.21
LogP ≤ 53.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(4-bromo-2-fluoroanilino)-7-fluoro-N-(2-hydroxyethoxy)-3H-benzimidazole-5-carboxamide?
The IUPAC name of 6-(4-bromo-2-fluoroanilino)-7-fluoro-N-(2-hydroxyethoxy)-3H-benzimidazole-5-carboxamide (CID 139593402) is 6-(4-bromo-2-fluoroanilino)-7-fluoro-N-(2-hydroxyethoxy)-3H-benzimidazole-5-carboxamide.
What is the SMILES notation for 6-(4-bromo-2-fluoroanilino)-7-fluoro-N-(2-hydroxyethoxy)-3H-benzimidazole-5-carboxamide?
The canonical SMILES for 6-(4-bromo-2-fluoroanilino)-7-fluoro-N-(2-hydroxyethoxy)-3H-benzimidazole-5-carboxamide is O=C(NOCCO)c1cc2[nH]cnc2c(F)c1Nc1ccc(Br)cc1F.
What is the InChIKey of 6-(4-bromo-2-fluoroanilino)-7-fluoro-N-(2-hydroxyethoxy)-3H-benzimidazole-5-carboxamide?
The InChIKey is QTZWAOWRAYNIGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrF2N4O3/c17-8-1-2-11(10(18)5-8)22-14-9(16(25)23-26-4-3-24)6-12-15(13(14)19)21-7-20-12/h1-2,5-7,22,24H,3-4H2,(H,20,21)(H,23,25).
What are the key properties of 6-(4-bromo-2-fluoroanilino)-7-fluoro-N-(2-hydroxyethoxy)-3H-benzimidazole-5-carboxamide?
6-(4-bromo-2-fluoroanilino)-7-fluoro-N-(2-hydroxyethoxy)-3H-benzimidazole-5-carboxamide has a molecular weight of 427.21 g/mol, XLogP of 3.00, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-bromo-2-fluoroanilino)-7-fluoro-N-(2-hydroxyethoxy)-3H-benzimidazole-5-carboxamide is sourced from PubChem (CID 139593402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).