(2,2,2-trifluoroacetyl) 2-amino-5-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]benzoate

C30H22F3N3O6S — CID 87541429

IUPAC(2,2,2-trifluoroacetyl) 2-amino-5-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]benzoate
SMILESCOc1ccccc1-c1cn(S(=O)(=O)c2ccc(C)cc2)c2ncc(-c3ccc(N)c(C(=O)OC(=O)C(F)(F)F)c3)cc12
InChIInChI=1S/C30H22F3N3O6S/c1-17-7-10-20(11-8-17)43(39,40)36-16-24(21-5-3-4-6-26(21)41-2)22-14-19(15-35-27(22)36)18-9-12-25(34)23(13-18)28(37)42-29(38)30(31,32)33/h3-16H,34H2,1-2H3
InChIKeyXLOMMTFYXKRABW-UHFFFAOYSA-N
MW609.58 g/mol
LogP5.75
Rot. Bonds6

About (2,2,2-trifluoroacetyl) 2-amino-5-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]benzoate

(2,2,2-trifluoroacetyl) 2-amino-5-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]benzoate (PubChem CID 87541429) has the molecular formula C30H22F3N3O6S and a molecular weight of 609.58 g/mol. Its IUPAC name is (2,2,2-trifluoroacetyl) 2-amino-5-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]benzoate.

Molecular Properties

Compound Name(2,2,2-trifluoroacetyl) 2-amino-5-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]benzoate
PubChem CID87541429
Molecular FormulaC30H22F3N3O6S
Molecular Weight609.58 g/mol
Exact Mass609.12
IUPAC Name(2,2,2-trifluoroacetyl) 2-amino-5-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]benzoate
SMILESCOc1ccccc1-c1cn(S(=O)(=O)c2ccc(C)cc2)c2ncc(-c3ccc(N)c(C(=O)OC(=O)C(F)(F)F)c3)cc12
InChIInChI=1S/C30H22F3N3O6S/c1-17-7-10-20(11-8-17)43(39,40)36-16-24(21-5-3-4-6-26(21)41-2)22-14-19(15-35-27(22)36)18-9-12-25(34)23(13-18)28(37)42-29(38)30(31,32)33/h3-16H,34H2,1-2H3
InChIKeyXLOMMTFYXKRABW-UHFFFAOYSA-N
XLogP5.75
TPSA130.58 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.58
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,2,2-trifluoroacetyl) 2-amino-5-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]benzoate?
The IUPAC name of (2,2,2-trifluoroacetyl) 2-amino-5-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]benzoate (CID 87541429) is (2,2,2-trifluoroacetyl) 2-amino-5-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]benzoate.
What is the SMILES notation for (2,2,2-trifluoroacetyl) 2-amino-5-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]benzoate?
The canonical SMILES for (2,2,2-trifluoroacetyl) 2-amino-5-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]benzoate is COc1ccccc1-c1cn(S(=O)(=O)c2ccc(C)cc2)c2ncc(-c3ccc(N)c(C(=O)OC(=O)C(F)(F)F)c3)cc12.
What is the InChIKey of (2,2,2-trifluoroacetyl) 2-amino-5-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]benzoate?
The InChIKey is XLOMMTFYXKRABW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H22F3N3O6S/c1-17-7-10-20(11-8-17)43(39,40)36-16-24(21-5-3-4-6-26(21)41-2)22-14-19(15-35-27(22)36)18-9-12-25(34)23(13-18)28(37)42-29(38)30(31,32)33/h3-16H,34H2,1-2H3.
What are the key properties of (2,2,2-trifluoroacetyl) 2-amino-5-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]benzoate?
(2,2,2-trifluoroacetyl) 2-amino-5-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]benzoate has a molecular weight of 609.58 g/mol, XLogP of 5.75, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2,2-trifluoroacetyl) 2-amino-5-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]benzoate is sourced from PubChem (CID 87541429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).