3-[5-[1-(3-chloro-6-iodo-1-methylcyclohexa-2,4-dien-1-yl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]-1-methylpyrrolidin-3-ol

C22H22ClIN4O3S2 — CID 141316734

About 3-[5-[1-(3-chloro-6-iodo-1-methylcyclohexa-2,4-dien-1-yl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]-1-methylpyrrolidin-3-ol

3-[5-[1-(3-chloro-6-iodo-1-methylcyclohexa-2,4-dien-1-yl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]-1-methylpyrrolidin-3-ol (PubChem CID 141316734) has the molecular formula C22H22ClIN4O3S2 and a molecular weight of 616.93 g/mol. Its IUPAC name is 3-[5-[1-(3-chloro-6-iodo-1-methylcyclohexa-2,4-dien-1-yl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]-1-methylpyrrolidin-3-ol.

Molecular Properties

• Compound Name: 3-[5-[1-(3-chloro-6-iodo-1-methylcyclohexa-2,4-dien-1-yl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]-1-methylpyrrolidin-3-ol
• PubChem CID: 141316734
• Molecular Formula: C22H22ClIN4O3S2
• Molecular Weight: 616.93 g/mol
• Exact Mass: 615.99
• IUPAC Name: 3-[5-[1-(3-chloro-6-iodo-1-methylcyclohexa-2,4-dien-1-yl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]-1-methylpyrrolidin-3-ol
• SMILES: CN1CCC(O)(c2ncc(-c3ccnc4c3ccn4S(=O)(=O)C3(C)C=C(Cl)C=CC3I)s2)C1
• InChI: InChI=1S/C22H22ClIN4O3S2/c1-21(11-14(23)3-4-18(21)24)33(30,31)28-9-6-16-15(5-8-25-19(16)28)17-12-26-20(32-17)22(29)7-10-27(2)13-22/h3-6,8-9,11-12,18,29H,7,10,13H2,1-2H3
• InChIKey: JKVNOHRDHIKNAZ-UHFFFAOYSA-N
• XLogP: 4.12
• TPSA: 88.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	616.93
LogP ≤ 5	4.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[5-[1-(3-chloro-6-iodo-1-methylcyclohexa-2,4-dien-1-yl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]-1-methylpyrrolidin-3-ol?

The IUPAC name of 3-[5-[1-(3-chloro-6-iodo-1-methylcyclohexa-2,4-dien-1-yl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]-1-methylpyrrolidin-3-ol (CID 141316734) is 3-[5-[1-(3-chloro-6-iodo-1-methylcyclohexa-2,4-dien-1-yl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]-1-methylpyrrolidin-3-ol.

What is the SMILES notation for 3-[5-[1-(3-chloro-6-iodo-1-methylcyclohexa-2,4-dien-1-yl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]-1-methylpyrrolidin-3-ol?

The canonical SMILES for 3-[5-[1-(3-chloro-6-iodo-1-methylcyclohexa-2,4-dien-1-yl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]-1-methylpyrrolidin-3-ol is CN1CCC(O)(c2ncc(-c3ccnc4c3ccn4S(=O)(=O)C3(C)C=C(Cl)C=CC3I)s2)C1.

What is the InChIKey of 3-[5-[1-(3-chloro-6-iodo-1-methylcyclohexa-2,4-dien-1-yl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]-1-methylpyrrolidin-3-ol?

The InChIKey is JKVNOHRDHIKNAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClIN4O3S2/c1-21(11-14(23)3-4-18(21)24)33(30,31)28-9-6-16-15(5-8-25-19(16)28)17-12-26-20(32-17)22(29)7-10-27(2)13-22/h3-6,8-9,11-12,18,29H,7,10,13H2,1-2H3.

What are the key properties of 3-[5-[1-(3-chloro-6-iodo-1-methylcyclohexa-2,4-dien-1-yl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]-1-methylpyrrolidin-3-ol?

3-[5-[1-(3-chloro-6-iodo-1-methylcyclohexa-2,4-dien-1-yl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]-1-methylpyrrolidin-3-ol has a molecular weight of 616.93 g/mol, XLogP of 4.12, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[1-(3-chloro-6-iodo-1-methylcyclohexa-2,4-dien-1-yl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]-1-methylpyrrolidin-3-ol is sourced from PubChem (CID 141316734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).