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

C27H27ClF2N6O3S — CID 87191751

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

N-[2-[[4-[[6-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]cyclohexyl]sulfamoyl]ethyl]-2,4-difluorobenzamide (PubChem CID 87191751) has the molecular formula C27H27ClF2N6O3S and a molecular weight of 589.07 g/mol. Its IUPAC name is N-[2-[[4-[[6-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]cyclohexyl]sulfamoyl]ethyl]-2,4-difluorobenzamide.

Molecular Properties

• Compound Name: N-[2-[[4-[[6-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]cyclohexyl]sulfamoyl]ethyl]-2,4-difluorobenzamide
• PubChem CID: 87191751
• Molecular Formula: C27H27ClF2N6O3S
• Molecular Weight: 589.07 g/mol
• Exact Mass: 588.15
• IUPAC Name: N-[2-[[4-[[6-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]cyclohexyl]sulfamoyl]ethyl]-2,4-difluorobenzamide
• SMILES: O=C(NCCS(=O)(=O)NC1CCC(Nc2cc(-c3c[nH]c4ncccc34)cc(Cl)n2)CC1)c1ccc(F)cc1F
• InChI: InChI=1S/C27H27ClF2N6O3S/c28-24-12-16(22-15-33-26-20(22)2-1-9-31-26)13-25(35-24)34-18-4-6-19(7-5-18)36-40(38,39)11-10-32-27(37)21-8-3-17(29)14-23(21)30/h1-3,8-9,12-15,18-19,36H,4-7,10-11H2,(H,31,33)(H,32,37)(H,34,35)
• InChIKey: YBFPDINJRXAQBS-UHFFFAOYSA-N
• XLogP: 4.63
• TPSA: 128.87 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	589.07
LogP ≤ 5	4.63
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-[[4-[[6-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]cyclohexyl]sulfamoyl]ethyl]-2,4-difluorobenzamide?

The IUPAC name of N-[2-[[4-[[6-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]cyclohexyl]sulfamoyl]ethyl]-2,4-difluorobenzamide (CID 87191751) is N-[2-[[4-[[6-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]cyclohexyl]sulfamoyl]ethyl]-2,4-difluorobenzamide.

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

The canonical SMILES for N-[2-[[4-[[6-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]cyclohexyl]sulfamoyl]ethyl]-2,4-difluorobenzamide is O=C(NCCS(=O)(=O)NC1CCC(Nc2cc(-c3c[nH]c4ncccc34)cc(Cl)n2)CC1)c1ccc(F)cc1F.

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

The InChIKey is YBFPDINJRXAQBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClF2N6O3S/c28-24-12-16(22-15-33-26-20(22)2-1-9-31-26)13-25(35-24)34-18-4-6-19(7-5-18)36-40(38,39)11-10-32-27(37)21-8-3-17(29)14-23(21)30/h1-3,8-9,12-15,18-19,36H,4-7,10-11H2,(H,31,33)(H,32,37)(H,34,35).

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

N-[2-[[4-[[6-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]cyclohexyl]sulfamoyl]ethyl]-2,4-difluorobenzamide has a molecular weight of 589.07 g/mol, XLogP of 4.63, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[4-[[6-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]cyclohexyl]sulfamoyl]ethyl]-2,4-difluorobenzamide is sourced from PubChem (CID 87191751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).