tert-butyl N-[4-[[4-[1-(benzenesulfonyl)-5-prop-2-ynoxypyrrolo[2,3-b]pyridin-3-yl]-6-chloro-2-pyridinyl]amino]cyclohexyl]carbamate

C32H34ClN5O5S — CID 123946310

About tert-butyl N-[4-[[4-[1-(benzenesulfonyl)-5-prop-2-ynoxypyrrolo[2,3-b]pyridin-3-yl]-6-chloro-2-pyridinyl]amino]cyclohexyl]carbamate

tert-butyl N-[4-[[4-[1-(benzenesulfonyl)-5-prop-2-ynoxypyrrolo[2,3-b]pyridin-3-yl]-6-chloro-2-pyridinyl]amino]cyclohexyl]carbamate (PubChem CID 123946310) has the molecular formula C32H34ClN5O5S and a molecular weight of 636.17 g/mol. Its IUPAC name is tert-butyl N-[4-[[4-[1-(benzenesulfonyl)-5-prop-2-ynoxypyrrolo[2,3-b]pyridin-3-yl]-6-chloro-2-pyridinyl]amino]cyclohexyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[4-[[4-[1-(benzenesulfonyl)-5-prop-2-ynoxypyrrolo[2,3-b]pyridin-3-yl]-6-chloro-2-pyridinyl]amino]cyclohexyl]carbamate
• PubChem CID: 123946310
• Molecular Formula: C32H34ClN5O5S
• Molecular Weight: 636.17 g/mol
• Exact Mass: 635.20
• IUPAC Name: tert-butyl N-[4-[[4-[1-(benzenesulfonyl)-5-prop-2-ynoxypyrrolo[2,3-b]pyridin-3-yl]-6-chloro-2-pyridinyl]amino]cyclohexyl]carbamate
• SMILES: C#CCOc1cnc2c(c1)c(-c1cc(Cl)nc(NC3CCC(NC(=O)OC(C)(C)C)CC3)c1)cn2S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C32H34ClN5O5S/c1-5-15-42-24-18-26-27(20-38(30(26)34-19-24)44(40,41)25-9-7-6-8-10-25)21-16-28(33)37-29(17-21)35-22-11-13-23(14-12-22)36-31(39)43-32(2,3)4/h1,6-10,16-20,22-23H,11-15H2,2-4H3,(H,35,37)(H,36,39)
• InChIKey: YYLYXOTUFUPNDA-UHFFFAOYSA-N
• XLogP: 6.25
• TPSA: 124.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.17
LogP ≤ 5	6.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[[4-[1-(benzenesulfonyl)-5-prop-2-ynoxypyrrolo[2,3-b]pyridin-3-yl]-6-chloro-2-pyridinyl]amino]cyclohexyl]carbamate?

The IUPAC name of tert-butyl N-[4-[[4-[1-(benzenesulfonyl)-5-prop-2-ynoxypyrrolo[2,3-b]pyridin-3-yl]-6-chloro-2-pyridinyl]amino]cyclohexyl]carbamate (CID 123946310) is tert-butyl N-[4-[[4-[1-(benzenesulfonyl)-5-prop-2-ynoxypyrrolo[2,3-b]pyridin-3-yl]-6-chloro-2-pyridinyl]amino]cyclohexyl]carbamate.

What is the SMILES notation for tert-butyl N-[4-[[4-[1-(benzenesulfonyl)-5-prop-2-ynoxypyrrolo[2,3-b]pyridin-3-yl]-6-chloro-2-pyridinyl]amino]cyclohexyl]carbamate?

The canonical SMILES for tert-butyl N-[4-[[4-[1-(benzenesulfonyl)-5-prop-2-ynoxypyrrolo[2,3-b]pyridin-3-yl]-6-chloro-2-pyridinyl]amino]cyclohexyl]carbamate is C#CCOc1cnc2c(c1)c(-c1cc(Cl)nc(NC3CCC(NC(=O)OC(C)(C)C)CC3)c1)cn2S(=O)(=O)c1ccccc1.

What is the InChIKey of tert-butyl N-[4-[[4-[1-(benzenesulfonyl)-5-prop-2-ynoxypyrrolo[2,3-b]pyridin-3-yl]-6-chloro-2-pyridinyl]amino]cyclohexyl]carbamate?

The InChIKey is YYLYXOTUFUPNDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34ClN5O5S/c1-5-15-42-24-18-26-27(20-38(30(26)34-19-24)44(40,41)25-9-7-6-8-10-25)21-16-28(33)37-29(17-21)35-22-11-13-23(14-12-22)36-31(39)43-32(2,3)4/h1,6-10,16-20,22-23H,11-15H2,2-4H3,(H,35,37)(H,36,39).

What are the key properties of tert-butyl N-[4-[[4-[1-(benzenesulfonyl)-5-prop-2-ynoxypyrrolo[2,3-b]pyridin-3-yl]-6-chloro-2-pyridinyl]amino]cyclohexyl]carbamate?

tert-butyl N-[4-[[4-[1-(benzenesulfonyl)-5-prop-2-ynoxypyrrolo[2,3-b]pyridin-3-yl]-6-chloro-2-pyridinyl]amino]cyclohexyl]carbamate has a molecular weight of 636.17 g/mol, XLogP of 6.25, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[4-[[4-[1-(benzenesulfonyl)-5-prop-2-ynoxypyrrolo[2,3-b]pyridin-3-yl]-6-chloro-2-pyridinyl]amino]cyclohexyl]carbamate is sourced from PubChem (CID 123946310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).