tert-butyl 3-[5-[5-fluoro-2-(4-formylphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]-3-(methoxymethoxy)azetidine-1-carboxylate

C34H33FN4O7S2 — CID 87233176

About tert-butyl 3-[5-[5-fluoro-2-(4-formylphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]-3-(methoxymethoxy)azetidine-1-carboxylate

tert-butyl 3-[5-[5-fluoro-2-(4-formylphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]-3-(methoxymethoxy)azetidine-1-carboxylate (PubChem CID 87233176) has the molecular formula C34H33FN4O7S2 and a molecular weight of 692.79 g/mol. Its IUPAC name is tert-butyl 3-[5-[5-fluoro-2-(4-formylphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]-3-(methoxymethoxy)azetidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[5-[5-fluoro-2-(4-formylphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]-3-(methoxymethoxy)azetidine-1-carboxylate
• PubChem CID: 87233176
• Molecular Formula: C34H33FN4O7S2
• Molecular Weight: 692.79 g/mol
• Exact Mass: 692.18
• IUPAC Name: tert-butyl 3-[5-[5-fluoro-2-(4-formylphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]-3-(methoxymethoxy)azetidine-1-carboxylate
• SMILES: COCOC1(c2ncc(-c3c(F)cnc4c3cc(-c3ccc(C=O)cc3)n4S(=O)(=O)c3ccc(C)cc3)s2)CN(C(=O)OC(C)(C)C)C1
• InChI: InChI=1S/C34H33FN4O7S2/c1-21-6-12-24(13-7-21)48(42,43)39-27(23-10-8-22(17-40)9-11-23)14-25-29(26(35)15-36-30(25)39)28-16-37-31(47-28)34(45-20-44-5)18-38(19-34)32(41)46-33(2,3)4/h6-17H,18-20H2,1-5H3
• InChIKey: ZNKXSYBNYRZJQF-UHFFFAOYSA-N
• XLogP: 6.39
• TPSA: 129.92 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	692.79
LogP ≤ 5	6.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[5-[5-fluoro-2-(4-formylphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]-3-(methoxymethoxy)azetidine-1-carboxylate?

The IUPAC name of tert-butyl 3-[5-[5-fluoro-2-(4-formylphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]-3-(methoxymethoxy)azetidine-1-carboxylate (CID 87233176) is tert-butyl 3-[5-[5-fluoro-2-(4-formylphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]-3-(methoxymethoxy)azetidine-1-carboxylate.

What is the SMILES notation for tert-butyl 3-[5-[5-fluoro-2-(4-formylphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]-3-(methoxymethoxy)azetidine-1-carboxylate?

The canonical SMILES for tert-butyl 3-[5-[5-fluoro-2-(4-formylphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]-3-(methoxymethoxy)azetidine-1-carboxylate is COCOC1(c2ncc(-c3c(F)cnc4c3cc(-c3ccc(C=O)cc3)n4S(=O)(=O)c3ccc(C)cc3)s2)CN(C(=O)OC(C)(C)C)C1.

What is the InChIKey of tert-butyl 3-[5-[5-fluoro-2-(4-formylphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]-3-(methoxymethoxy)azetidine-1-carboxylate?

The InChIKey is ZNKXSYBNYRZJQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33FN4O7S2/c1-21-6-12-24(13-7-21)48(42,43)39-27(23-10-8-22(17-40)9-11-23)14-25-29(26(35)15-36-30(25)39)28-16-37-31(47-28)34(45-20-44-5)18-38(19-34)32(41)46-33(2,3)4/h6-17H,18-20H2,1-5H3.

What are the key properties of tert-butyl 3-[5-[5-fluoro-2-(4-formylphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]-3-(methoxymethoxy)azetidine-1-carboxylate?

tert-butyl 3-[5-[5-fluoro-2-(4-formylphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]-3-(methoxymethoxy)azetidine-1-carboxylate has a molecular weight of 692.79 g/mol, XLogP of 6.39, 9 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[5-[5-fluoro-2-(4-formylphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]-3-(methoxymethoxy)azetidine-1-carboxylate is sourced from PubChem (CID 87233176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).