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

C28H27ClN6O4S — CID 87191508

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

N-[3-[[6-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]cyclohexyl]-2-(1,3-dioxoisoindol-2-yl)ethanesulfonamide (PubChem CID 87191508) has the molecular formula C28H27ClN6O4S and a molecular weight of 579.08 g/mol. Its IUPAC name is N-[3-[[6-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]cyclohexyl]-2-(1,3-dioxoisoindol-2-yl)ethanesulfonamide.

Molecular Properties

• Compound Name: N-[3-[[6-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]cyclohexyl]-2-(1,3-dioxoisoindol-2-yl)ethanesulfonamide
• PubChem CID: 87191508
• Molecular Formula: C28H27ClN6O4S
• Molecular Weight: 579.08 g/mol
• Exact Mass: 578.15
• IUPAC Name: N-[3-[[6-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]cyclohexyl]-2-(1,3-dioxoisoindol-2-yl)ethanesulfonamide
• SMILES: O=C1c2ccccc2C(=O)N1CCS(=O)(=O)NC1CCCC(Nc2cc(-c3c[nH]c4ncccc34)cc(Cl)n2)C1
• InChI: InChI=1S/C28H27ClN6O4S/c29-24-13-17(23-16-31-26-20(23)9-4-10-30-26)14-25(33-24)32-18-5-3-6-19(15-18)34-40(38,39)12-11-35-27(36)21-7-1-2-8-22(21)28(35)37/h1-2,4,7-10,13-14,16,18-19,34H,3,5-6,11-12,15H2,(H,30,31)(H,32,33)
• InChIKey: RCINDOUESFUVBG-UHFFFAOYSA-N
• XLogP: 4.22
• TPSA: 137.15 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	579.08
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[3-[[6-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]cyclohexyl]-2-(1,3-dioxoisoindol-2-yl)ethanesulfonamide (CID 87191508) is N-[3-[[6-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]cyclohexyl]-2-(1,3-dioxoisoindol-2-yl)ethanesulfonamide.

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

The canonical SMILES for N-[3-[[6-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]cyclohexyl]-2-(1,3-dioxoisoindol-2-yl)ethanesulfonamide is O=C1c2ccccc2C(=O)N1CCS(=O)(=O)NC1CCCC(Nc2cc(-c3c[nH]c4ncccc34)cc(Cl)n2)C1.

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

The InChIKey is RCINDOUESFUVBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27ClN6O4S/c29-24-13-17(23-16-31-26-20(23)9-4-10-30-26)14-25(33-24)32-18-5-3-6-19(15-18)34-40(38,39)12-11-35-27(36)21-7-1-2-8-22(21)28(35)37/h1-2,4,7-10,13-14,16,18-19,34H,3,5-6,11-12,15H2,(H,30,31)(H,32,33).

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

N-[3-[[6-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]cyclohexyl]-2-(1,3-dioxoisoindol-2-yl)ethanesulfonamide has a molecular weight of 579.08 g/mol, XLogP of 4.22, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[6-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]cyclohexyl]-2-(1,3-dioxoisoindol-2-yl)ethanesulfonamide is sourced from PubChem (CID 87191508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).