N-[4-[3-bromo-1-(4-methylphenyl)sulfanylpyrrolo[2,3-b]pyridin-4-yl]oxy-3,5-difluorophenyl]-N-methoxyhydroxylamine

C21H16BrF2N3O3S — CID 142518546

IUPACN-[4-[3-bromo-1-(4-methylphenyl)sulfanylpyrrolo[2,3-b]pyridin-4-yl]oxy-3,5-difluorophenyl]-N-methoxyhydroxylamine
SMILESCON(O)c1cc(F)c(Oc2ccnc3c2c(Br)cn3Sc2ccc(C)cc2)c(F)c1
InChIInChI=1S/C21H16BrF2N3O3S/c1-12-3-5-14(6-4-12)31-26-11-15(22)19-18(7-8-25-21(19)26)30-20-16(23)9-13(10-17(20)24)27(28)29-2/h3-11,28H,1-2H3
InChIKeyMVDRLZYIWVVULA-UHFFFAOYSA-N
MW508.34 g/mol
LogP6.49
Rot. Bonds6

About N-[4-[3-bromo-1-(4-methylphenyl)sulfanylpyrrolo[2,3-b]pyridin-4-yl]oxy-3,5-difluorophenyl]-N-methoxyhydroxylamine

N-[4-[3-bromo-1-(4-methylphenyl)sulfanylpyrrolo[2,3-b]pyridin-4-yl]oxy-3,5-difluorophenyl]-N-methoxyhydroxylamine (PubChem CID 142518546) has the molecular formula C21H16BrF2N3O3S and a molecular weight of 508.34 g/mol. Its IUPAC name is N-[4-[3-bromo-1-(4-methylphenyl)sulfanylpyrrolo[2,3-b]pyridin-4-yl]oxy-3,5-difluorophenyl]-N-methoxyhydroxylamine.

Molecular Properties

Compound NameN-[4-[3-bromo-1-(4-methylphenyl)sulfanylpyrrolo[2,3-b]pyridin-4-yl]oxy-3,5-difluorophenyl]-N-methoxyhydroxylamine
PubChem CID142518546
Molecular FormulaC21H16BrF2N3O3S
Molecular Weight508.34 g/mol
Exact Mass507.01
IUPAC NameN-[4-[3-bromo-1-(4-methylphenyl)sulfanylpyrrolo[2,3-b]pyridin-4-yl]oxy-3,5-difluorophenyl]-N-methoxyhydroxylamine
SMILESCON(O)c1cc(F)c(Oc2ccnc3c2c(Br)cn3Sc2ccc(C)cc2)c(F)c1
InChIInChI=1S/C21H16BrF2N3O3S/c1-12-3-5-14(6-4-12)31-26-11-15(22)19-18(7-8-25-21(19)26)30-20-16(23)9-13(10-17(20)24)27(28)29-2/h3-11,28H,1-2H3
InChIKeyMVDRLZYIWVVULA-UHFFFAOYSA-N
XLogP6.49
TPSA59.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.34
LogP ≤ 56.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-[3-bromo-1-(4-methylphenyl)sulfanylpyrrolo[2,3-b]pyridin-4-yl]oxy-3,5-difluorophenyl]-N-methoxyhydroxylamine?
The IUPAC name of N-[4-[3-bromo-1-(4-methylphenyl)sulfanylpyrrolo[2,3-b]pyridin-4-yl]oxy-3,5-difluorophenyl]-N-methoxyhydroxylamine (CID 142518546) is N-[4-[3-bromo-1-(4-methylphenyl)sulfanylpyrrolo[2,3-b]pyridin-4-yl]oxy-3,5-difluorophenyl]-N-methoxyhydroxylamine.
What is the SMILES notation for N-[4-[3-bromo-1-(4-methylphenyl)sulfanylpyrrolo[2,3-b]pyridin-4-yl]oxy-3,5-difluorophenyl]-N-methoxyhydroxylamine?
The canonical SMILES for N-[4-[3-bromo-1-(4-methylphenyl)sulfanylpyrrolo[2,3-b]pyridin-4-yl]oxy-3,5-difluorophenyl]-N-methoxyhydroxylamine is CON(O)c1cc(F)c(Oc2ccnc3c2c(Br)cn3Sc2ccc(C)cc2)c(F)c1.
What is the InChIKey of N-[4-[3-bromo-1-(4-methylphenyl)sulfanylpyrrolo[2,3-b]pyridin-4-yl]oxy-3,5-difluorophenyl]-N-methoxyhydroxylamine?
The InChIKey is MVDRLZYIWVVULA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16BrF2N3O3S/c1-12-3-5-14(6-4-12)31-26-11-15(22)19-18(7-8-25-21(19)26)30-20-16(23)9-13(10-17(20)24)27(28)29-2/h3-11,28H,1-2H3.
What are the key properties of N-[4-[3-bromo-1-(4-methylphenyl)sulfanylpyrrolo[2,3-b]pyridin-4-yl]oxy-3,5-difluorophenyl]-N-methoxyhydroxylamine?
N-[4-[3-bromo-1-(4-methylphenyl)sulfanylpyrrolo[2,3-b]pyridin-4-yl]oxy-3,5-difluorophenyl]-N-methoxyhydroxylamine has a molecular weight of 508.34 g/mol, XLogP of 6.49, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-bromo-1-(4-methylphenyl)sulfanylpyrrolo[2,3-b]pyridin-4-yl]oxy-3,5-difluorophenyl]-N-methoxyhydroxylamine is sourced from PubChem (CID 142518546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).