tert-butyl 4-[6-chloro-3-(2-methyl-3-pyridinyl)pyrrolo[2,3-b]pyridin-1-yl]piperidine-1-carboxylate

C23H27ClN4O2 — CID 155410907

About tert-butyl 4-[6-chloro-3-(2-methyl-3-pyridinyl)pyrrolo[2,3-b]pyridin-1-yl]piperidine-1-carboxylate

tert-butyl 4-[6-chloro-3-(2-methyl-3-pyridinyl)pyrrolo[2,3-b]pyridin-1-yl]piperidine-1-carboxylate (PubChem CID 155410907) has the molecular formula C23H27ClN4O2 and a molecular weight of 426.95 g/mol. Its IUPAC name is tert-butyl 4-[6-chloro-3-(2-methyl-3-pyridinyl)pyrrolo[2,3-b]pyridin-1-yl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[6-chloro-3-(2-methyl-3-pyridinyl)pyrrolo[2,3-b]pyridin-1-yl]piperidine-1-carboxylate
• PubChem CID: 155410907
• Molecular Formula: C23H27ClN4O2
• Molecular Weight: 426.95 g/mol
• Exact Mass: 426.18
• IUPAC Name: tert-butyl 4-[6-chloro-3-(2-methyl-3-pyridinyl)pyrrolo[2,3-b]pyridin-1-yl]piperidine-1-carboxylate
• SMILES: Cc1ncccc1-c1cn(C2CCN(C(=O)OC(C)(C)C)CC2)c2nc(Cl)ccc12
• InChI: InChI=1S/C23H27ClN4O2/c1-15-17(6-5-11-25-15)19-14-28(21-18(19)7-8-20(24)26-21)16-9-12-27(13-10-16)22(29)30-23(2,3)4/h5-8,11,14,16H,9-10,12-13H2,1-4H3
• InChIKey: CXVAJCPRIDQZOZ-UHFFFAOYSA-N
• XLogP: 5.63
• TPSA: 60.25 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	426.95
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[6-chloro-3-(2-methyl-3-pyridinyl)pyrrolo[2,3-b]pyridin-1-yl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[6-chloro-3-(2-methyl-3-pyridinyl)pyrrolo[2,3-b]pyridin-1-yl]piperidine-1-carboxylate (CID 155410907) is tert-butyl 4-[6-chloro-3-(2-methyl-3-pyridinyl)pyrrolo[2,3-b]pyridin-1-yl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[6-chloro-3-(2-methyl-3-pyridinyl)pyrrolo[2,3-b]pyridin-1-yl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[6-chloro-3-(2-methyl-3-pyridinyl)pyrrolo[2,3-b]pyridin-1-yl]piperidine-1-carboxylate is Cc1ncccc1-c1cn(C2CCN(C(=O)OC(C)(C)C)CC2)c2nc(Cl)ccc12.

What is the InChIKey of tert-butyl 4-[6-chloro-3-(2-methyl-3-pyridinyl)pyrrolo[2,3-b]pyridin-1-yl]piperidine-1-carboxylate?

The InChIKey is CXVAJCPRIDQZOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClN4O2/c1-15-17(6-5-11-25-15)19-14-28(21-18(19)7-8-20(24)26-21)16-9-12-27(13-10-16)22(29)30-23(2,3)4/h5-8,11,14,16H,9-10,12-13H2,1-4H3.

What are the key properties of tert-butyl 4-[6-chloro-3-(2-methyl-3-pyridinyl)pyrrolo[2,3-b]pyridin-1-yl]piperidine-1-carboxylate?

tert-butyl 4-[6-chloro-3-(2-methyl-3-pyridinyl)pyrrolo[2,3-b]pyridin-1-yl]piperidine-1-carboxylate has a molecular weight of 426.95 g/mol, XLogP of 5.63, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[6-chloro-3-(2-methyl-3-pyridinyl)pyrrolo[2,3-b]pyridin-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 155410907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).