tert-butyl 4-[5-[(5-methylsulfonylpyrrolo[2,3-b]pyridin-1-yl)methyl]pyrazin-2-yl]piperidine-1-carboxylate

C23H29N5O4S — CID 71082660

About tert-butyl 4-[5-[(5-methylsulfonylpyrrolo[2,3-b]pyridin-1-yl)methyl]pyrazin-2-yl]piperidine-1-carboxylate

tert-butyl 4-[5-[(5-methylsulfonylpyrrolo[2,3-b]pyridin-1-yl)methyl]pyrazin-2-yl]piperidine-1-carboxylate (PubChem CID 71082660) has the molecular formula C23H29N5O4S and a molecular weight of 471.58 g/mol. Its IUPAC name is tert-butyl 4-[5-[(5-methylsulfonylpyrrolo[2,3-b]pyridin-1-yl)methyl]pyrazin-2-yl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[5-[(5-methylsulfonylpyrrolo[2,3-b]pyridin-1-yl)methyl]pyrazin-2-yl]piperidine-1-carboxylate
• PubChem CID: 71082660
• Molecular Formula: C23H29N5O4S
• Molecular Weight: 471.58 g/mol
• Exact Mass: 471.19
• IUPAC Name: tert-butyl 4-[5-[(5-methylsulfonylpyrrolo[2,3-b]pyridin-1-yl)methyl]pyrazin-2-yl]piperidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC(c2cnc(Cn3ccc4cc(S(C)(=O)=O)cnc43)cn2)CC1
• InChI: InChI=1S/C23H29N5O4S/c1-23(2,3)32-22(29)27-8-5-16(6-9-27)20-14-24-18(12-25-20)15-28-10-7-17-11-19(33(4,30)31)13-26-21(17)28/h7,10-14,16H,5-6,8-9,15H2,1-4H3
• InChIKey: BMSNPDZOAQCRBW-UHFFFAOYSA-N
• XLogP: 3.39
• TPSA: 107.28 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	471.58
LogP ≤ 5	3.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-[(5-methylsulfonylpyrrolo[2,3-b]pyridin-1-yl)methyl]pyrazin-2-yl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[5-[(5-methylsulfonylpyrrolo[2,3-b]pyridin-1-yl)methyl]pyrazin-2-yl]piperidine-1-carboxylate (CID 71082660) is tert-butyl 4-[5-[(5-methylsulfonylpyrrolo[2,3-b]pyridin-1-yl)methyl]pyrazin-2-yl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[5-[(5-methylsulfonylpyrrolo[2,3-b]pyridin-1-yl)methyl]pyrazin-2-yl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[5-[(5-methylsulfonylpyrrolo[2,3-b]pyridin-1-yl)methyl]pyrazin-2-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(c2cnc(Cn3ccc4cc(S(C)(=O)=O)cnc43)cn2)CC1.

What is the InChIKey of tert-butyl 4-[5-[(5-methylsulfonylpyrrolo[2,3-b]pyridin-1-yl)methyl]pyrazin-2-yl]piperidine-1-carboxylate?

The InChIKey is BMSNPDZOAQCRBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O4S/c1-23(2,3)32-22(29)27-8-5-16(6-9-27)20-14-24-18(12-25-20)15-28-10-7-17-11-19(33(4,30)31)13-26-21(17)28/h7,10-14,16H,5-6,8-9,15H2,1-4H3.

What are the key properties of tert-butyl 4-[5-[(5-methylsulfonylpyrrolo[2,3-b]pyridin-1-yl)methyl]pyrazin-2-yl]piperidine-1-carboxylate?

tert-butyl 4-[5-[(5-methylsulfonylpyrrolo[2,3-b]pyridin-1-yl)methyl]pyrazin-2-yl]piperidine-1-carboxylate has a molecular weight of 471.58 g/mol, XLogP of 3.39, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[5-[(5-methylsulfonylpyrrolo[2,3-b]pyridin-1-yl)methyl]pyrazin-2-yl]piperidine-1-carboxylate is sourced from PubChem (CID 71082660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).