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

C33H38ClN5O4S — CID 87191999

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

tert-butyl 3-[4-[[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-6-chloro-2-pyridinyl]amino]cyclohexyl]pyrrolidine-1-carboxylate (PubChem CID 87191999) has the molecular formula C33H38ClN5O4S and a molecular weight of 636.22 g/mol. Its IUPAC name is tert-butyl 3-[4-[[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-6-chloro-2-pyridinyl]amino]cyclohexyl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[4-[[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-6-chloro-2-pyridinyl]amino]cyclohexyl]pyrrolidine-1-carboxylate
• PubChem CID: 87191999
• Molecular Formula: C33H38ClN5O4S
• Molecular Weight: 636.22 g/mol
• Exact Mass: 635.23
• IUPAC Name: tert-butyl 3-[4-[[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-6-chloro-2-pyridinyl]amino]cyclohexyl]pyrrolidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC(C2CCC(Nc3cc(-c4cn(S(=O)(=O)c5ccccc5)c5ncccc45)cc(Cl)n3)CC2)C1
• InChI: InChI=1S/C33H38ClN5O4S/c1-33(2,3)43-32(40)38-17-15-23(20-38)22-11-13-25(14-12-22)36-30-19-24(18-29(34)37-30)28-21-39(31-27(28)10-7-16-35-31)44(41,42)26-8-5-4-6-9-26/h4-10,16,18-19,21-23,25H,11-15,17,20H2,1-3H3,(H,36,37)
• InChIKey: IIQFYCYFXPNZPS-UHFFFAOYSA-N
• XLogP: 7.22
• TPSA: 106.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.22
LogP ≤ 5	7.22
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 3-[4-[[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-6-chloro-2-pyridinyl]amino]cyclohexyl]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl 3-[4-[[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-6-chloro-2-pyridinyl]amino]cyclohexyl]pyrrolidine-1-carboxylate (CID 87191999) is tert-butyl 3-[4-[[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-6-chloro-2-pyridinyl]amino]cyclohexyl]pyrrolidine-1-carboxylate.

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

The canonical SMILES for tert-butyl 3-[4-[[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-6-chloro-2-pyridinyl]amino]cyclohexyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(C2CCC(Nc3cc(-c4cn(S(=O)(=O)c5ccccc5)c5ncccc45)cc(Cl)n3)CC2)C1.

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

The InChIKey is IIQFYCYFXPNZPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38ClN5O4S/c1-33(2,3)43-32(40)38-17-15-23(20-38)22-11-13-25(14-12-22)36-30-19-24(18-29(34)37-30)28-21-39(31-27(28)10-7-16-35-31)44(41,42)26-8-5-4-6-9-26/h4-10,16,18-19,21-23,25H,11-15,17,20H2,1-3H3,(H,36,37).

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

tert-butyl 3-[4-[[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-6-chloro-2-pyridinyl]amino]cyclohexyl]pyrrolidine-1-carboxylate has a molecular weight of 636.22 g/mol, XLogP of 7.22, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[4-[[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-6-chloro-2-pyridinyl]amino]cyclohexyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 87191999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).