tert-butyl 4-[4-(5-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]-2-methyl-3,6-dihydro-2H-pyridine-1-carboxylate

C32H34FN3O5S — CID 90412317

About tert-butyl 4-[4-(5-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]-2-methyl-3,6-dihydro-2H-pyridine-1-carboxylate

tert-butyl 4-[4-(5-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]-2-methyl-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 90412317) has the molecular formula C32H34FN3O5S and a molecular weight of 591.71 g/mol. Its IUPAC name is tert-butyl 4-[4-(5-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]-2-methyl-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[4-(5-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]-2-methyl-3,6-dihydro-2H-pyridine-1-carboxylate
• PubChem CID: 90412317
• Molecular Formula: C32H34FN3O5S
• Molecular Weight: 591.71 g/mol
• Exact Mass: 591.22
• IUPAC Name: tert-butyl 4-[4-(5-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]-2-methyl-3,6-dihydro-2H-pyridine-1-carboxylate
• SMILES: COc1ccc(F)cc1-c1ccnc2c1cc(C1=CCN(C(=O)OC(C)(C)C)C(C)C1)n2S(=O)(=O)c1ccc(C)cc1
• InChI: InChI=1S/C32H34FN3O5S/c1-20-7-10-24(11-8-20)42(38,39)36-28(22-14-16-35(21(2)17-22)31(37)41-32(3,4)5)19-27-25(13-15-34-30(27)36)26-18-23(33)9-12-29(26)40-6/h7-15,18-19,21H,16-17H2,1-6H3
• InChIKey: DQYOOUSBMIFPPR-UHFFFAOYSA-N
• XLogP: 6.81
• TPSA: 90.73 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.71
LogP ≤ 5	6.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-(5-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]-2-methyl-3,6-dihydro-2H-pyridine-1-carboxylate?

The IUPAC name of tert-butyl 4-[4-(5-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]-2-methyl-3,6-dihydro-2H-pyridine-1-carboxylate (CID 90412317) is tert-butyl 4-[4-(5-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]-2-methyl-3,6-dihydro-2H-pyridine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[4-(5-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]-2-methyl-3,6-dihydro-2H-pyridine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[4-(5-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]-2-methyl-3,6-dihydro-2H-pyridine-1-carboxylate is COc1ccc(F)cc1-c1ccnc2c1cc(C1=CCN(C(=O)OC(C)(C)C)C(C)C1)n2S(=O)(=O)c1ccc(C)cc1.

What is the InChIKey of tert-butyl 4-[4-(5-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]-2-methyl-3,6-dihydro-2H-pyridine-1-carboxylate?

The InChIKey is DQYOOUSBMIFPPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34FN3O5S/c1-20-7-10-24(11-8-20)42(38,39)36-28(22-14-16-35(21(2)17-22)31(37)41-32(3,4)5)19-27-25(13-15-34-30(27)36)26-18-23(33)9-12-29(26)40-6/h7-15,18-19,21H,16-17H2,1-6H3.

What are the key properties of tert-butyl 4-[4-(5-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]-2-methyl-3,6-dihydro-2H-pyridine-1-carboxylate?

tert-butyl 4-[4-(5-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]-2-methyl-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 591.71 g/mol, XLogP of 6.81, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[4-(5-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]-2-methyl-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 90412317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).