N-[2-[[3-[[6-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]cyclohexyl]sulfamoyl]ethyl]cyclopropanecarboxamide

C24H29ClN6O3S — CID 87192176

About N-[2-[[3-[[6-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]cyclohexyl]sulfamoyl]ethyl]cyclopropanecarboxamide

N-[2-[[3-[[6-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]cyclohexyl]sulfamoyl]ethyl]cyclopropanecarboxamide (PubChem CID 87192176) has the molecular formula C24H29ClN6O3S and a molecular weight of 517.06 g/mol. Its IUPAC name is N-[2-[[3-[[6-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]cyclohexyl]sulfamoyl]ethyl]cyclopropanecarboxamide.

Molecular Properties

• Compound Name: N-[2-[[3-[[6-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]cyclohexyl]sulfamoyl]ethyl]cyclopropanecarboxamide
• PubChem CID: 87192176
• Molecular Formula: C24H29ClN6O3S
• Molecular Weight: 517.06 g/mol
• Exact Mass: 516.17
• IUPAC Name: N-[2-[[3-[[6-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]cyclohexyl]sulfamoyl]ethyl]cyclopropanecarboxamide
• SMILES: O=C(NCCS(=O)(=O)NC1CCCC(Nc2cc(-c3c[nH]c4ncccc34)cc(Cl)n2)C1)C1CC1
• InChI: InChI=1S/C24H29ClN6O3S/c25-21-11-16(20-14-28-23-19(20)5-2-8-26-23)12-22(30-21)29-17-3-1-4-18(13-17)31-35(33,34)10-9-27-24(32)15-6-7-15/h2,5,8,11-12,14-15,17-18,31H,1,3-4,6-7,9-10,13H2,(H,26,28)(H,27,32)(H,29,30)
• InChIKey: XWAVCCRKEZWZNM-UHFFFAOYSA-N
• XLogP: 3.45
• TPSA: 128.87 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.06
LogP ≤ 5	3.45
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[[3-[[6-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]cyclohexyl]sulfamoyl]ethyl]cyclopropanecarboxamide?

The IUPAC name of N-[2-[[3-[[6-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]cyclohexyl]sulfamoyl]ethyl]cyclopropanecarboxamide (CID 87192176) is N-[2-[[3-[[6-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]cyclohexyl]sulfamoyl]ethyl]cyclopropanecarboxamide.

What is the SMILES notation for N-[2-[[3-[[6-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]cyclohexyl]sulfamoyl]ethyl]cyclopropanecarboxamide?

The canonical SMILES for N-[2-[[3-[[6-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]cyclohexyl]sulfamoyl]ethyl]cyclopropanecarboxamide is O=C(NCCS(=O)(=O)NC1CCCC(Nc2cc(-c3c[nH]c4ncccc34)cc(Cl)n2)C1)C1CC1.

What is the InChIKey of N-[2-[[3-[[6-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]cyclohexyl]sulfamoyl]ethyl]cyclopropanecarboxamide?

The InChIKey is XWAVCCRKEZWZNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29ClN6O3S/c25-21-11-16(20-14-28-23-19(20)5-2-8-26-23)12-22(30-21)29-17-3-1-4-18(13-17)31-35(33,34)10-9-27-24(32)15-6-7-15/h2,5,8,11-12,14-15,17-18,31H,1,3-4,6-7,9-10,13H2,(H,26,28)(H,27,32)(H,29,30).

What are the key properties of N-[2-[[3-[[6-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]cyclohexyl]sulfamoyl]ethyl]cyclopropanecarboxamide?

N-[2-[[3-[[6-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]cyclohexyl]sulfamoyl]ethyl]cyclopropanecarboxamide has a molecular weight of 517.06 g/mol, XLogP of 3.45, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[3-[[6-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]cyclohexyl]sulfamoyl]ethyl]cyclopropanecarboxamide is sourced from PubChem (CID 87192176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).