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

C31H33FN4O4S — CID 90420211

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

tert-butyl 4-[4-[5-fluoro-2-(methylamino)phenyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 90420211) has the molecular formula C31H33FN4O4S and a molecular weight of 576.69 g/mol. Its IUPAC name is tert-butyl 4-[4-[5-fluoro-2-(methylamino)phenyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[4-[5-fluoro-2-(methylamino)phenyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
• PubChem CID: 90420211
• Molecular Formula: C31H33FN4O4S
• Molecular Weight: 576.69 g/mol
• Exact Mass: 576.22
• IUPAC Name: tert-butyl 4-[4-[5-fluoro-2-(methylamino)phenyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
• SMILES: CNc1ccc(F)cc1-c1ccnc2c1cc(C1=CCN(C(=O)OC(C)(C)C)CC1)n2S(=O)(=O)c1ccc(C)cc1
• InChI: InChI=1S/C31H33FN4O4S/c1-20-6-9-23(10-7-20)41(38,39)36-28(21-13-16-35(17-14-21)30(37)40-31(2,3)4)19-26-24(12-15-34-29(26)36)25-18-22(32)8-11-27(25)33-5/h6-13,15,18-19,33H,14,16-17H2,1-5H3
• InChIKey: LUILFDXXHWYNCU-UHFFFAOYSA-N
• XLogP: 6.45
• TPSA: 93.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.69
LogP ≤ 5	6.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of tert-butyl 4-[4-[5-fluoro-2-(methylamino)phenyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate (CID 90420211) is tert-butyl 4-[4-[5-fluoro-2-(methylamino)phenyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate.

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

The canonical SMILES for tert-butyl 4-[4-[5-fluoro-2-(methylamino)phenyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate is CNc1ccc(F)cc1-c1ccnc2c1cc(C1=CCN(C(=O)OC(C)(C)C)CC1)n2S(=O)(=O)c1ccc(C)cc1.

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

The InChIKey is LUILFDXXHWYNCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33FN4O4S/c1-20-6-9-23(10-7-20)41(38,39)36-28(21-13-16-35(17-14-21)30(37)40-31(2,3)4)19-26-24(12-15-34-29(26)36)25-18-22(32)8-11-27(25)33-5/h6-13,15,18-19,33H,14,16-17H2,1-5H3.

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

tert-butyl 4-[4-[5-fluoro-2-(methylamino)phenyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 576.69 g/mol, XLogP of 6.45, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[4-[5-fluoro-2-(methylamino)phenyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 90420211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).