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

C34H40ClN5O4S — CID 87192530

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

tert-butyl 4-[4-[[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-6-chloro-2-pyridinyl]amino]cyclohexyl]piperidine-1-carboxylate (PubChem CID 87192530) has the molecular formula C34H40ClN5O4S and a molecular weight of 650.25 g/mol. Its IUPAC name is tert-butyl 4-[4-[[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-6-chloro-2-pyridinyl]amino]cyclohexyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[4-[[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-6-chloro-2-pyridinyl]amino]cyclohexyl]piperidine-1-carboxylate
• PubChem CID: 87192530
• Molecular Formula: C34H40ClN5O4S
• Molecular Weight: 650.25 g/mol
• Exact Mass: 649.25
• IUPAC Name: tert-butyl 4-[4-[[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-6-chloro-2-pyridinyl]amino]cyclohexyl]piperidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC(C2CCC(Nc3cc(-c4cn(S(=O)(=O)c5ccccc5)c5ncccc45)cc(Cl)n3)CC2)CC1
• InChI: InChI=1S/C34H40ClN5O4S/c1-34(2,3)44-33(41)39-18-15-24(16-19-39)23-11-13-26(14-12-23)37-31-21-25(20-30(35)38-31)29-22-40(32-28(29)10-7-17-36-32)45(42,43)27-8-5-4-6-9-27/h4-10,17,20-24,26H,11-16,18-19H2,1-3H3,(H,37,38)
• InChIKey: OZAZSLBLHUGPPC-UHFFFAOYSA-N
• XLogP: 7.61
• TPSA: 106.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.25
LogP ≤ 5	7.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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-[4-[[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-6-chloro-2-pyridinyl]amino]cyclohexyl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[4-[[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-6-chloro-2-pyridinyl]amino]cyclohexyl]piperidine-1-carboxylate (CID 87192530) is tert-butyl 4-[4-[[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-6-chloro-2-pyridinyl]amino]cyclohexyl]piperidine-1-carboxylate.

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

The canonical SMILES for tert-butyl 4-[4-[[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-6-chloro-2-pyridinyl]amino]cyclohexyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(C2CCC(Nc3cc(-c4cn(S(=O)(=O)c5ccccc5)c5ncccc45)cc(Cl)n3)CC2)CC1.

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

The InChIKey is OZAZSLBLHUGPPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40ClN5O4S/c1-34(2,3)44-33(41)39-18-15-24(16-19-39)23-11-13-26(14-12-23)37-31-21-25(20-30(35)38-31)29-22-40(32-28(29)10-7-17-36-32)45(42,43)27-8-5-4-6-9-27/h4-10,17,20-24,26H,11-16,18-19H2,1-3H3,(H,37,38).

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

tert-butyl 4-[4-[[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-6-chloro-2-pyridinyl]amino]cyclohexyl]piperidine-1-carboxylate has a molecular weight of 650.25 g/mol, XLogP of 7.61, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[4-[[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-6-chloro-2-pyridinyl]amino]cyclohexyl]piperidine-1-carboxylate is sourced from PubChem (CID 87192530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).