tert-butyl (3R)-3-[[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]amino]piperidine-1-carboxylate

C24H29BrN4O4S — CID 155634597

About tert-butyl (3R)-3-[[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]amino]piperidine-1-carboxylate

tert-butyl (3R)-3-[[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]amino]piperidine-1-carboxylate (PubChem CID 155634597) has the molecular formula C24H29BrN4O4S and a molecular weight of 549.49 g/mol. Its IUPAC name is tert-butyl (3R)-3-[[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]amino]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3R)-3-[[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]amino]piperidine-1-carboxylate
• PubChem CID: 155634597
• Molecular Formula: C24H29BrN4O4S
• Molecular Weight: 549.49 g/mol
• Exact Mass: 548.11
• IUPAC Name: tert-butyl (3R)-3-[[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]amino]piperidine-1-carboxylate
• SMILES: Cc1ccc(S(=O)(=O)n2ccc3c(N[C@@H]4CCCN(C(=O)OC(C)(C)C)C4)c(Br)cnc32)cc1
• InChI: InChI=1S/C24H29BrN4O4S/c1-16-7-9-18(10-8-16)34(31,32)29-13-11-19-21(20(25)14-26-22(19)29)27-17-6-5-12-28(15-17)23(30)33-24(2,3)4/h7-11,13-14,17H,5-6,12,15H2,1-4H3,(H,26,27)/t17-/m1/s1
• InChIKey: XZYSTTWZBZKKMT-QGZVFWFLSA-N
• XLogP: 5.16
• TPSA: 93.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.49
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]amino]piperidine-1-carboxylate?

The IUPAC name of tert-butyl (3R)-3-[[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]amino]piperidine-1-carboxylate (CID 155634597) is tert-butyl (3R)-3-[[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]amino]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl (3R)-3-[[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]amino]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl (3R)-3-[[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]amino]piperidine-1-carboxylate is Cc1ccc(S(=O)(=O)n2ccc3c(N[C@@H]4CCCN(C(=O)OC(C)(C)C)C4)c(Br)cnc32)cc1.

What is the InChIKey of tert-butyl (3R)-3-[[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]amino]piperidine-1-carboxylate?

The InChIKey is XZYSTTWZBZKKMT-QGZVFWFLSA-N. The full InChI is InChI=1S/C24H29BrN4O4S/c1-16-7-9-18(10-8-16)34(31,32)29-13-11-19-21(20(25)14-26-22(19)29)27-17-6-5-12-28(15-17)23(30)33-24(2,3)4/h7-11,13-14,17H,5-6,12,15H2,1-4H3,(H,26,27)/t17-/m1/s1.

What are the key properties of tert-butyl (3R)-3-[[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]amino]piperidine-1-carboxylate?

tert-butyl (3R)-3-[[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]amino]piperidine-1-carboxylate has a molecular weight of 549.49 g/mol, XLogP of 5.16, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3R)-3-[[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 155634597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).