[6-(4-bromo-2-chloroanilino)-7-fluoro-3H-benzimidazol-5-yl]-pyridin-2-ylmethanol

C19H13BrClFN4O — CID 59533478

IUPAC[6-(4-bromo-2-chloroanilino)-7-fluoro-3H-benzimidazol-5-yl]-pyridin-2-ylmethanol
SMILESOC(c1ccccn1)c1cc2[nH]cnc2c(F)c1Nc1ccc(Br)cc1Cl
InChIInChI=1S/C19H13BrClFN4O/c20-10-4-5-13(12(21)7-10)26-17-11(19(27)14-3-1-2-6-23-14)8-15-18(16(17)22)25-9-24-15/h1-9,19,26-27H,(H,24,25)
InChIKeyDMAJFTUWCJUCDE-UHFFFAOYSA-N
MW447.70 g/mol
LogP5.34
Rot. Bonds4

About [6-(4-bromo-2-chloroanilino)-7-fluoro-3H-benzimidazol-5-yl]-pyridin-2-ylmethanol

[6-(4-bromo-2-chloroanilino)-7-fluoro-3H-benzimidazol-5-yl]-pyridin-2-ylmethanol (PubChem CID 59533478) has the molecular formula C19H13BrClFN4O and a molecular weight of 447.70 g/mol. Its IUPAC name is [6-(4-bromo-2-chloroanilino)-7-fluoro-3H-benzimidazol-5-yl]-pyridin-2-ylmethanol.

Molecular Properties

Compound Name[6-(4-bromo-2-chloroanilino)-7-fluoro-3H-benzimidazol-5-yl]-pyridin-2-ylmethanol
PubChem CID59533478
Molecular FormulaC19H13BrClFN4O
Molecular Weight447.70 g/mol
Exact Mass445.99
IUPAC Name[6-(4-bromo-2-chloroanilino)-7-fluoro-3H-benzimidazol-5-yl]-pyridin-2-ylmethanol
SMILESOC(c1ccccn1)c1cc2[nH]cnc2c(F)c1Nc1ccc(Br)cc1Cl
InChIInChI=1S/C19H13BrClFN4O/c20-10-4-5-13(12(21)7-10)26-17-11(19(27)14-3-1-2-6-23-14)8-15-18(16(17)22)25-9-24-15/h1-9,19,26-27H,(H,24,25)
InChIKeyDMAJFTUWCJUCDE-UHFFFAOYSA-N
XLogP5.34
TPSA73.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.70
LogP ≤ 55.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [6-(4-bromo-2-chloroanilino)-7-fluoro-3H-benzimidazol-5-yl]-pyridin-2-ylmethanol?
The IUPAC name of [6-(4-bromo-2-chloroanilino)-7-fluoro-3H-benzimidazol-5-yl]-pyridin-2-ylmethanol (CID 59533478) is [6-(4-bromo-2-chloroanilino)-7-fluoro-3H-benzimidazol-5-yl]-pyridin-2-ylmethanol.
What is the SMILES notation for [6-(4-bromo-2-chloroanilino)-7-fluoro-3H-benzimidazol-5-yl]-pyridin-2-ylmethanol?
The canonical SMILES for [6-(4-bromo-2-chloroanilino)-7-fluoro-3H-benzimidazol-5-yl]-pyridin-2-ylmethanol is OC(c1ccccn1)c1cc2[nH]cnc2c(F)c1Nc1ccc(Br)cc1Cl.
What is the InChIKey of [6-(4-bromo-2-chloroanilino)-7-fluoro-3H-benzimidazol-5-yl]-pyridin-2-ylmethanol?
The InChIKey is DMAJFTUWCJUCDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13BrClFN4O/c20-10-4-5-13(12(21)7-10)26-17-11(19(27)14-3-1-2-6-23-14)8-15-18(16(17)22)25-9-24-15/h1-9,19,26-27H,(H,24,25).
What are the key properties of [6-(4-bromo-2-chloroanilino)-7-fluoro-3H-benzimidazol-5-yl]-pyridin-2-ylmethanol?
[6-(4-bromo-2-chloroanilino)-7-fluoro-3H-benzimidazol-5-yl]-pyridin-2-ylmethanol has a molecular weight of 447.70 g/mol, XLogP of 5.34, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(4-bromo-2-chloroanilino)-7-fluoro-3H-benzimidazol-5-yl]-pyridin-2-ylmethanol is sourced from PubChem (CID 59533478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).