[5-bromo-4-[(4-chlorophenyl)sulfanyl-(2,5-difluorophenyl)methyl]-2-pyridinyl]methanol

C19H13BrClF2NOS — CID 23114603

IUPAC[5-bromo-4-[(4-chlorophenyl)sulfanyl-(2,5-difluorophenyl)methyl]-2-pyridinyl]methanol
SMILESOCc1cc(C(Sc2ccc(Cl)cc2)c2cc(F)ccc2F)c(Br)cn1
InChIInChI=1S/C19H13BrClF2NOS/c20-17-9-24-13(10-25)8-15(17)19(16-7-12(22)3-6-18(16)23)26-14-4-1-11(21)2-5-14/h1-9,19,25H,10H2
InChIKeyTWLJZYBRYXHVNK-UHFFFAOYSA-N
MW456.74 g/mol
LogP6.15
Rot. Bonds5

About [5-bromo-4-[(4-chlorophenyl)sulfanyl-(2,5-difluorophenyl)methyl]-2-pyridinyl]methanol

[5-bromo-4-[(4-chlorophenyl)sulfanyl-(2,5-difluorophenyl)methyl]-2-pyridinyl]methanol (PubChem CID 23114603) has the molecular formula C19H13BrClF2NOS and a molecular weight of 456.74 g/mol. Its IUPAC name is [5-bromo-4-[(4-chlorophenyl)sulfanyl-(2,5-difluorophenyl)methyl]-2-pyridinyl]methanol.

Molecular Properties

Compound Name[5-bromo-4-[(4-chlorophenyl)sulfanyl-(2,5-difluorophenyl)methyl]-2-pyridinyl]methanol
PubChem CID23114603
Molecular FormulaC19H13BrClF2NOS
Molecular Weight456.74 g/mol
Exact Mass454.96
IUPAC Name[5-bromo-4-[(4-chlorophenyl)sulfanyl-(2,5-difluorophenyl)methyl]-2-pyridinyl]methanol
SMILESOCc1cc(C(Sc2ccc(Cl)cc2)c2cc(F)ccc2F)c(Br)cn1
InChIInChI=1S/C19H13BrClF2NOS/c20-17-9-24-13(10-25)8-15(17)19(16-7-12(22)3-6-18(16)23)26-14-4-1-11(21)2-5-14/h1-9,19,25H,10H2
InChIKeyTWLJZYBRYXHVNK-UHFFFAOYSA-N
XLogP6.15
TPSA33.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.74
LogP ≤ 56.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [5-bromo-4-[(4-chlorophenyl)sulfanyl-(2,5-difluorophenyl)methyl]-2-pyridinyl]methanol?
The IUPAC name of [5-bromo-4-[(4-chlorophenyl)sulfanyl-(2,5-difluorophenyl)methyl]-2-pyridinyl]methanol (CID 23114603) is [5-bromo-4-[(4-chlorophenyl)sulfanyl-(2,5-difluorophenyl)methyl]-2-pyridinyl]methanol.
What is the SMILES notation for [5-bromo-4-[(4-chlorophenyl)sulfanyl-(2,5-difluorophenyl)methyl]-2-pyridinyl]methanol?
The canonical SMILES for [5-bromo-4-[(4-chlorophenyl)sulfanyl-(2,5-difluorophenyl)methyl]-2-pyridinyl]methanol is OCc1cc(C(Sc2ccc(Cl)cc2)c2cc(F)ccc2F)c(Br)cn1.
What is the InChIKey of [5-bromo-4-[(4-chlorophenyl)sulfanyl-(2,5-difluorophenyl)methyl]-2-pyridinyl]methanol?
The InChIKey is TWLJZYBRYXHVNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13BrClF2NOS/c20-17-9-24-13(10-25)8-15(17)19(16-7-12(22)3-6-18(16)23)26-14-4-1-11(21)2-5-14/h1-9,19,25H,10H2.
What are the key properties of [5-bromo-4-[(4-chlorophenyl)sulfanyl-(2,5-difluorophenyl)methyl]-2-pyridinyl]methanol?
[5-bromo-4-[(4-chlorophenyl)sulfanyl-(2,5-difluorophenyl)methyl]-2-pyridinyl]methanol has a molecular weight of 456.74 g/mol, XLogP of 6.15, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-bromo-4-[(4-chlorophenyl)sulfanyl-(2,5-difluorophenyl)methyl]-2-pyridinyl]methanol is sourced from PubChem (CID 23114603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).