tert-butyl 4-[4-[6-(methylcarbamoyl)-3-pyridinyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate

C31H33N5O5S — CID 90411905

About tert-butyl 4-[4-[6-(methylcarbamoyl)-3-pyridinyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate

tert-butyl 4-[4-[6-(methylcarbamoyl)-3-pyridinyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 90411905) has the molecular formula C31H33N5O5S and a molecular weight of 587.70 g/mol. Its IUPAC name is tert-butyl 4-[4-[6-(methylcarbamoyl)-3-pyridinyl]-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-[6-(methylcarbamoyl)-3-pyridinyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
• PubChem CID: 90411905
• Molecular Formula: C31H33N5O5S
• Molecular Weight: 587.70 g/mol
• Exact Mass: 587.22
• IUPAC Name: tert-butyl 4-[4-[6-(methylcarbamoyl)-3-pyridinyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
• SMILES: CNC(=O)c1ccc(-c2ccnc3c2cc(C2=CCN(C(=O)OC(C)(C)C)CC2)n3S(=O)(=O)c2ccc(C)cc2)cn1
• InChI: InChI=1S/C31H33N5O5S/c1-20-6-9-23(10-7-20)42(39,40)36-27(21-13-16-35(17-14-21)30(38)41-31(2,3)4)18-25-24(12-15-33-28(25)36)22-8-11-26(34-19-22)29(37)32-5/h6-13,15,18-19H,14,16-17H2,1-5H3,(H,32,37)
• InChIKey: DZQPVSIHSKJUJS-UHFFFAOYSA-N
• XLogP: 5.03
• TPSA: 123.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.70
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[6-(methylcarbamoyl)-3-pyridinyl]-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-[6-(methylcarbamoyl)-3-pyridinyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate (CID 90411905) is tert-butyl 4-[4-[6-(methylcarbamoyl)-3-pyridinyl]-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-[6-(methylcarbamoyl)-3-pyridinyl]-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-[6-(methylcarbamoyl)-3-pyridinyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate is CNC(=O)c1ccc(-c2ccnc3c2cc(C2=CCN(C(=O)OC(C)(C)C)CC2)n3S(=O)(=O)c2ccc(C)cc2)cn1.

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

The InChIKey is DZQPVSIHSKJUJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N5O5S/c1-20-6-9-23(10-7-20)42(39,40)36-27(21-13-16-35(17-14-21)30(38)41-31(2,3)4)18-25-24(12-15-33-28(25)36)22-8-11-26(34-19-22)29(37)32-5/h6-13,15,18-19H,14,16-17H2,1-5H3,(H,32,37).

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

tert-butyl 4-[4-[6-(methylcarbamoyl)-3-pyridinyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 587.70 g/mol, XLogP of 5.03, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[4-[6-(methylcarbamoyl)-3-pyridinyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 90411905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).