N-[3-[[6-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]-2,2-dimethylpropyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide

C22H25ClN6O3S — CID 50940218

About N-[3-[[6-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]-2,2-dimethylpropyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide

N-[3-[[6-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]-2,2-dimethylpropyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide (PubChem CID 50940218) has the molecular formula C22H25ClN6O3S and a molecular weight of 489.00 g/mol. Its IUPAC name is N-[3-[[6-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]-2,2-dimethylpropyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide.

Molecular Properties

• Compound Name: N-[3-[[6-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]-2,2-dimethylpropyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide
• PubChem CID: 50940218
• Molecular Formula: C22H25ClN6O3S
• Molecular Weight: 489.00 g/mol
• Exact Mass: 488.14
• IUPAC Name: N-[3-[[6-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]-2,2-dimethylpropyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide
• SMILES: Cc1noc(C)c1S(=O)(=O)NCC(C)(C)CNc1cc(-c2c[nH]c3ncccc23)cc(Cl)n1
• InChI: InChI=1S/C22H25ClN6O3S/c1-13-20(14(2)32-29-13)33(30,31)27-12-22(3,4)11-26-19-9-15(8-18(23)28-19)17-10-25-21-16(17)6-5-7-24-21/h5-10,27H,11-12H2,1-4H3,(H,24,25)(H,26,28)
• InChIKey: JFVUBQZZTICHID-UHFFFAOYSA-N
• XLogP: 4.30
• TPSA: 125.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	489.00
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', '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]-2,2-dimethylpropyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide?

The IUPAC name of N-[3-[[6-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]-2,2-dimethylpropyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide (CID 50940218) is N-[3-[[6-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]-2,2-dimethylpropyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide.

What is the SMILES notation for N-[3-[[6-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]-2,2-dimethylpropyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide?

The canonical SMILES for N-[3-[[6-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]-2,2-dimethylpropyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide is Cc1noc(C)c1S(=O)(=O)NCC(C)(C)CNc1cc(-c2c[nH]c3ncccc23)cc(Cl)n1.

What is the InChIKey of N-[3-[[6-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]-2,2-dimethylpropyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide?

The InChIKey is JFVUBQZZTICHID-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN6O3S/c1-13-20(14(2)32-29-13)33(30,31)27-12-22(3,4)11-26-19-9-15(8-18(23)28-19)17-10-25-21-16(17)6-5-7-24-21/h5-10,27H,11-12H2,1-4H3,(H,24,25)(H,26,28).

What are the key properties of N-[3-[[6-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]-2,2-dimethylpropyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide?

N-[3-[[6-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]-2,2-dimethylpropyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide has a molecular weight of 489.00 g/mol, XLogP of 4.30, 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]-2,2-dimethylpropyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide is sourced from PubChem (CID 50940218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).