tert-butyl N-[(3R)-1-[2-(2-fluoro-4-iodoanilino)thieno[2,3-b]pyridine-3-carbonyl]pyrrolidin-3-yl]carbamate

C23H24FIN4O3S — CID 68917503

About tert-butyl N-[(3R)-1-[2-(2-fluoro-4-iodoanilino)thieno[2,3-b]pyridine-3-carbonyl]pyrrolidin-3-yl]carbamate

tert-butyl N-[(3R)-1-[2-(2-fluoro-4-iodoanilino)thieno[2,3-b]pyridine-3-carbonyl]pyrrolidin-3-yl]carbamate (PubChem CID 68917503) has the molecular formula C23H24FIN4O3S and a molecular weight of 582.44 g/mol. Its IUPAC name is tert-butyl N-[(3R)-1-[2-(2-fluoro-4-iodoanilino)thieno[2,3-b]pyridine-3-carbonyl]pyrrolidin-3-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(3R)-1-[2-(2-fluoro-4-iodoanilino)thieno[2,3-b]pyridine-3-carbonyl]pyrrolidin-3-yl]carbamate
• PubChem CID: 68917503
• Molecular Formula: C23H24FIN4O3S
• Molecular Weight: 582.44 g/mol
• Exact Mass: 582.06
• IUPAC Name: tert-butyl N-[(3R)-1-[2-(2-fluoro-4-iodoanilino)thieno[2,3-b]pyridine-3-carbonyl]pyrrolidin-3-yl]carbamate
• SMILES: CC(C)(C)OC(=O)N[C@@H]1CCN(C(=O)c2c(Nc3ccc(I)cc3F)sc3ncccc23)C1
• InChI: InChI=1S/C23H24FIN4O3S/c1-23(2,3)32-22(31)27-14-8-10-29(12-14)21(30)18-15-5-4-9-26-19(15)33-20(18)28-17-7-6-13(25)11-16(17)24/h4-7,9,11,14,28H,8,10,12H2,1-3H3,(H,27,31)/t14-/m1/s1
• InChIKey: PRWNMBSRRZNPAM-CQSZACIVSA-N
• XLogP: 5.52
• TPSA: 83.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.44
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R)-1-[2-(2-fluoro-4-iodoanilino)thieno[2,3-b]pyridine-3-carbonyl]pyrrolidin-3-yl]carbamate?

The IUPAC name of tert-butyl N-[(3R)-1-[2-(2-fluoro-4-iodoanilino)thieno[2,3-b]pyridine-3-carbonyl]pyrrolidin-3-yl]carbamate (CID 68917503) is tert-butyl N-[(3R)-1-[2-(2-fluoro-4-iodoanilino)thieno[2,3-b]pyridine-3-carbonyl]pyrrolidin-3-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(3R)-1-[2-(2-fluoro-4-iodoanilino)thieno[2,3-b]pyridine-3-carbonyl]pyrrolidin-3-yl]carbamate?

The canonical SMILES for tert-butyl N-[(3R)-1-[2-(2-fluoro-4-iodoanilino)thieno[2,3-b]pyridine-3-carbonyl]pyrrolidin-3-yl]carbamate is CC(C)(C)OC(=O)N[C@@H]1CCN(C(=O)c2c(Nc3ccc(I)cc3F)sc3ncccc23)C1.

What is the InChIKey of tert-butyl N-[(3R)-1-[2-(2-fluoro-4-iodoanilino)thieno[2,3-b]pyridine-3-carbonyl]pyrrolidin-3-yl]carbamate?

The InChIKey is PRWNMBSRRZNPAM-CQSZACIVSA-N. The full InChI is InChI=1S/C23H24FIN4O3S/c1-23(2,3)32-22(31)27-14-8-10-29(12-14)21(30)18-15-5-4-9-26-19(15)33-20(18)28-17-7-6-13(25)11-16(17)24/h4-7,9,11,14,28H,8,10,12H2,1-3H3,(H,27,31)/t14-/m1/s1.

What are the key properties of tert-butyl N-[(3R)-1-[2-(2-fluoro-4-iodoanilino)thieno[2,3-b]pyridine-3-carbonyl]pyrrolidin-3-yl]carbamate?

tert-butyl N-[(3R)-1-[2-(2-fluoro-4-iodoanilino)thieno[2,3-b]pyridine-3-carbonyl]pyrrolidin-3-yl]carbamate has a molecular weight of 582.44 g/mol, XLogP of 5.52, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(3R)-1-[2-(2-fluoro-4-iodoanilino)thieno[2,3-b]pyridine-3-carbonyl]pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 68917503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).