3-(3,5-difluoro-4-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-phenylpyrrolo[2,3-b]pyridine

C27H20F2N2O3S — CID 68936758

IUPAC3-(3,5-difluoro-4-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-phenylpyrrolo[2,3-b]pyridine
SMILESCOc1c(F)cc(-c2cn(S(=O)(=O)c3ccc(C)cc3)c3ncc(-c4ccccc4)cc23)cc1F
InChIInChI=1S/C27H20F2N2O3S/c1-17-8-10-21(11-9-17)35(32,33)31-16-23(19-13-24(28)26(34-2)25(29)14-19)22-12-20(15-30-27(22)31)18-6-4-3-5-7-18/h3-16H,1-2H3
InChIKeyYVTZYGDTNNKBEE-UHFFFAOYSA-N
MW490.53 g/mol
LogP6.20
Rot. Bonds5

About 3-(3,5-difluoro-4-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-phenylpyrrolo[2,3-b]pyridine

3-(3,5-difluoro-4-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-phenylpyrrolo[2,3-b]pyridine (PubChem CID 68936758) has the molecular formula C27H20F2N2O3S and a molecular weight of 490.53 g/mol. Its IUPAC name is 3-(3,5-difluoro-4-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-phenylpyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name3-(3,5-difluoro-4-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-phenylpyrrolo[2,3-b]pyridine
PubChem CID68936758
Molecular FormulaC27H20F2N2O3S
Molecular Weight490.53 g/mol
Exact Mass490.12
IUPAC Name3-(3,5-difluoro-4-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-phenylpyrrolo[2,3-b]pyridine
SMILESCOc1c(F)cc(-c2cn(S(=O)(=O)c3ccc(C)cc3)c3ncc(-c4ccccc4)cc23)cc1F
InChIInChI=1S/C27H20F2N2O3S/c1-17-8-10-21(11-9-17)35(32,33)31-16-23(19-13-24(28)26(34-2)25(29)14-19)22-12-20(15-30-27(22)31)18-6-4-3-5-7-18/h3-16H,1-2H3
InChIKeyYVTZYGDTNNKBEE-UHFFFAOYSA-N
XLogP6.20
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.53
LogP ≤ 56.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(3,5-difluoro-4-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-phenylpyrrolo[2,3-b]pyridine?
The IUPAC name of 3-(3,5-difluoro-4-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-phenylpyrrolo[2,3-b]pyridine (CID 68936758) is 3-(3,5-difluoro-4-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-phenylpyrrolo[2,3-b]pyridine.
What is the SMILES notation for 3-(3,5-difluoro-4-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-phenylpyrrolo[2,3-b]pyridine?
The canonical SMILES for 3-(3,5-difluoro-4-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-phenylpyrrolo[2,3-b]pyridine is COc1c(F)cc(-c2cn(S(=O)(=O)c3ccc(C)cc3)c3ncc(-c4ccccc4)cc23)cc1F.
What is the InChIKey of 3-(3,5-difluoro-4-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-phenylpyrrolo[2,3-b]pyridine?
The InChIKey is YVTZYGDTNNKBEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20F2N2O3S/c1-17-8-10-21(11-9-17)35(32,33)31-16-23(19-13-24(28)26(34-2)25(29)14-19)22-12-20(15-30-27(22)31)18-6-4-3-5-7-18/h3-16H,1-2H3.
What are the key properties of 3-(3,5-difluoro-4-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-phenylpyrrolo[2,3-b]pyridine?
3-(3,5-difluoro-4-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-phenylpyrrolo[2,3-b]pyridine has a molecular weight of 490.53 g/mol, XLogP of 6.20, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-difluoro-4-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-phenylpyrrolo[2,3-b]pyridine is sourced from PubChem (CID 68936758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).