[2-(2-fluoro-4-iodoanilino)thieno[2,3-b]pyridin-3-yl]-[(3S,4S)-3-hydroxy-4-(methylamino)pyrrolidin-1-yl]methanone

C19H18FIN4O2S — CID 67310289

About [2-(2-fluoro-4-iodoanilino)thieno[2,3-b]pyridin-3-yl]-[(3S,4S)-3-hydroxy-4-(methylamino)pyrrolidin-1-yl]methanone

[2-(2-fluoro-4-iodoanilino)thieno[2,3-b]pyridin-3-yl]-[(3S,4S)-3-hydroxy-4-(methylamino)pyrrolidin-1-yl]methanone (PubChem CID 67310289) has the molecular formula C19H18FIN4O2S and a molecular weight of 512.35 g/mol. Its IUPAC name is [2-(2-fluoro-4-iodoanilino)thieno[2,3-b]pyridin-3-yl]-[(3S,4S)-3-hydroxy-4-(methylamino)pyrrolidin-1-yl]methanone.

Molecular Properties

• Compound Name: [2-(2-fluoro-4-iodoanilino)thieno[2,3-b]pyridin-3-yl]-[(3S,4S)-3-hydroxy-4-(methylamino)pyrrolidin-1-yl]methanone
• PubChem CID: 67310289
• Molecular Formula: C19H18FIN4O2S
• Molecular Weight: 512.35 g/mol
• Exact Mass: 512.02
• IUPAC Name: [2-(2-fluoro-4-iodoanilino)thieno[2,3-b]pyridin-3-yl]-[(3S,4S)-3-hydroxy-4-(methylamino)pyrrolidin-1-yl]methanone
• SMILES: CN[C@H]1CN(C(=O)c2c(Nc3ccc(I)cc3F)sc3ncccc23)C[C@@H]1O
• InChI: InChI=1S/C19H18FIN4O2S/c1-22-14-8-25(9-15(14)26)19(27)16-11-3-2-6-23-17(11)28-18(16)24-13-5-4-10(21)7-12(13)20/h2-7,14-15,22,24,26H,8-9H2,1H3/t14-,15-/m0/s1
• InChIKey: OHZKDWWQLNEVLZ-GJZGRUSLSA-N
• XLogP: 3.19
• TPSA: 77.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.35
LogP ≤ 5	3.19
H-Bond Donors ≤ 5	3
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 [2-(2-fluoro-4-iodoanilino)thieno[2,3-b]pyridin-3-yl]-[(3S,4S)-3-hydroxy-4-(methylamino)pyrrolidin-1-yl]methanone?

The IUPAC name of [2-(2-fluoro-4-iodoanilino)thieno[2,3-b]pyridin-3-yl]-[(3S,4S)-3-hydroxy-4-(methylamino)pyrrolidin-1-yl]methanone (CID 67310289) is [2-(2-fluoro-4-iodoanilino)thieno[2,3-b]pyridin-3-yl]-[(3S,4S)-3-hydroxy-4-(methylamino)pyrrolidin-1-yl]methanone.

What is the SMILES notation for [2-(2-fluoro-4-iodoanilino)thieno[2,3-b]pyridin-3-yl]-[(3S,4S)-3-hydroxy-4-(methylamino)pyrrolidin-1-yl]methanone?

The canonical SMILES for [2-(2-fluoro-4-iodoanilino)thieno[2,3-b]pyridin-3-yl]-[(3S,4S)-3-hydroxy-4-(methylamino)pyrrolidin-1-yl]methanone is CN[C@H]1CN(C(=O)c2c(Nc3ccc(I)cc3F)sc3ncccc23)C[C@@H]1O.

What is the InChIKey of [2-(2-fluoro-4-iodoanilino)thieno[2,3-b]pyridin-3-yl]-[(3S,4S)-3-hydroxy-4-(methylamino)pyrrolidin-1-yl]methanone?

The InChIKey is OHZKDWWQLNEVLZ-GJZGRUSLSA-N. The full InChI is InChI=1S/C19H18FIN4O2S/c1-22-14-8-25(9-15(14)26)19(27)16-11-3-2-6-23-17(11)28-18(16)24-13-5-4-10(21)7-12(13)20/h2-7,14-15,22,24,26H,8-9H2,1H3/t14-,15-/m0/s1.

What are the key properties of [2-(2-fluoro-4-iodoanilino)thieno[2,3-b]pyridin-3-yl]-[(3S,4S)-3-hydroxy-4-(methylamino)pyrrolidin-1-yl]methanone?

[2-(2-fluoro-4-iodoanilino)thieno[2,3-b]pyridin-3-yl]-[(3S,4S)-3-hydroxy-4-(methylamino)pyrrolidin-1-yl]methanone has a molecular weight of 512.35 g/mol, XLogP of 3.19, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(2-fluoro-4-iodoanilino)thieno[2,3-b]pyridin-3-yl]-[(3S,4S)-3-hydroxy-4-(methylamino)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 67310289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).