2-[(2,4-difluorophenoxy)-(4-methylsulfonylphenyl)methyl]-1H-pyrrolo[2,3-b]pyridine

C21H16F2N2O3S — CID 53302844

IUPAC2-[(2,4-difluorophenoxy)-(4-methylsulfonylphenyl)methyl]-1H-pyrrolo[2,3-b]pyridine
SMILESCS(=O)(=O)c1ccc(C(Oc2ccc(F)cc2F)c2cc3cccnc3[nH]2)cc1
InChIInChI=1S/C21H16F2N2O3S/c1-29(26,27)16-7-4-13(5-8-16)20(28-19-9-6-15(22)12-17(19)23)18-11-14-3-2-10-24-21(14)25-18/h2-12,20H,1H3,(H,24,25)
InChIKeyZTSMYUJIQAYXQE-UHFFFAOYSA-N
MW414.43 g/mol
LogP4.41
Rot. Bonds5

About 2-[(2,4-difluorophenoxy)-(4-methylsulfonylphenyl)methyl]-1H-pyrrolo[2,3-b]pyridine

2-[(2,4-difluorophenoxy)-(4-methylsulfonylphenyl)methyl]-1H-pyrrolo[2,3-b]pyridine (PubChem CID 53302844) has the molecular formula C21H16F2N2O3S and a molecular weight of 414.43 g/mol. Its IUPAC name is 2-[(2,4-difluorophenoxy)-(4-methylsulfonylphenyl)methyl]-1H-pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name2-[(2,4-difluorophenoxy)-(4-methylsulfonylphenyl)methyl]-1H-pyrrolo[2,3-b]pyridine
PubChem CID53302844
Molecular FormulaC21H16F2N2O3S
Molecular Weight414.43 g/mol
Exact Mass414.08
IUPAC Name2-[(2,4-difluorophenoxy)-(4-methylsulfonylphenyl)methyl]-1H-pyrrolo[2,3-b]pyridine
SMILESCS(=O)(=O)c1ccc(C(Oc2ccc(F)cc2F)c2cc3cccnc3[nH]2)cc1
InChIInChI=1S/C21H16F2N2O3S/c1-29(26,27)16-7-4-13(5-8-16)20(28-19-9-6-15(22)12-17(19)23)18-11-14-3-2-10-24-21(14)25-18/h2-12,20H,1H3,(H,24,25)
InChIKeyZTSMYUJIQAYXQE-UHFFFAOYSA-N
XLogP4.41
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.43
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(2,4-difluorophenoxy)-(4-methylsulfonylphenyl)methyl]-1H-pyrrolo[2,3-b]pyridine?
The IUPAC name of 2-[(2,4-difluorophenoxy)-(4-methylsulfonylphenyl)methyl]-1H-pyrrolo[2,3-b]pyridine (CID 53302844) is 2-[(2,4-difluorophenoxy)-(4-methylsulfonylphenyl)methyl]-1H-pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 2-[(2,4-difluorophenoxy)-(4-methylsulfonylphenyl)methyl]-1H-pyrrolo[2,3-b]pyridine?
The canonical SMILES for 2-[(2,4-difluorophenoxy)-(4-methylsulfonylphenyl)methyl]-1H-pyrrolo[2,3-b]pyridine is CS(=O)(=O)c1ccc(C(Oc2ccc(F)cc2F)c2cc3cccnc3[nH]2)cc1.
What is the InChIKey of 2-[(2,4-difluorophenoxy)-(4-methylsulfonylphenyl)methyl]-1H-pyrrolo[2,3-b]pyridine?
The InChIKey is ZTSMYUJIQAYXQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F2N2O3S/c1-29(26,27)16-7-4-13(5-8-16)20(28-19-9-6-15(22)12-17(19)23)18-11-14-3-2-10-24-21(14)25-18/h2-12,20H,1H3,(H,24,25).
What are the key properties of 2-[(2,4-difluorophenoxy)-(4-methylsulfonylphenyl)methyl]-1H-pyrrolo[2,3-b]pyridine?
2-[(2,4-difluorophenoxy)-(4-methylsulfonylphenyl)methyl]-1H-pyrrolo[2,3-b]pyridine has a molecular weight of 414.43 g/mol, XLogP of 4.41, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,4-difluorophenoxy)-(4-methylsulfonylphenyl)methyl]-1H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 53302844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).