(2S)-1-N-[5-[2-(3-fluoro-2,3-diiodopent-4-en-2-yl)-4-pyridinyl]-4-methyl-1,3-thiazol-2-yl]-2-N-iodopyrrolidine-1,2-dicarboxamide

C20H21FI3N5O2S — CID 163660480

About (2S)-1-N-[5-[2-(3-fluoro-2,3-diiodopent-4-en-2-yl)-4-pyridinyl]-4-methyl-1,3-thiazol-2-yl]-2-N-iodopyrrolidine-1,2-dicarboxamide

(2S)-1-N-[5-[2-(3-fluoro-2,3-diiodopent-4-en-2-yl)-4-pyridinyl]-4-methyl-1,3-thiazol-2-yl]-2-N-iodopyrrolidine-1,2-dicarboxamide (PubChem CID 163660480) has the molecular formula C20H21FI3N5O2S and a molecular weight of 795.20 g/mol. Its IUPAC name is (2S)-1-N-[5-[2-(3-fluoro-2,3-diiodopent-4-en-2-yl)-4-pyridinyl]-4-methyl-1,3-thiazol-2-yl]-2-N-iodopyrrolidine-1,2-dicarboxamide.

Molecular Properties

• Compound Name: (2S)-1-N-[5-[2-(3-fluoro-2,3-diiodopent-4-en-2-yl)-4-pyridinyl]-4-methyl-1,3-thiazol-2-yl]-2-N-iodopyrrolidine-1,2-dicarboxamide
• PubChem CID: 163660480
• Molecular Formula: C20H21FI3N5O2S
• Molecular Weight: 795.20 g/mol
• Exact Mass: 794.85
• IUPAC Name: (2S)-1-N-[5-[2-(3-fluoro-2,3-diiodopent-4-en-2-yl)-4-pyridinyl]-4-methyl-1,3-thiazol-2-yl]-2-N-iodopyrrolidine-1,2-dicarboxamide
• SMILES: C=CC(F)(I)C(C)(I)c1cc(-c2sc(NC(=O)N3CCC[C@H]3C(=O)NI)nc2C)ccn1
• InChI: InChI=1S/C20H21FI3N5O2S/c1-4-20(21,23)19(3,22)14-10-12(7-8-25-14)15-11(2)26-17(32-15)27-18(31)29-9-5-6-13(29)16(30)28-24/h4,7-8,10,13H,1,5-6,9H2,2-3H3,(H,28,30)(H,26,27,31)/t13-,19?,20?/m0/s1
• InChIKey: ITYSONFLDBMEKP-LJLKPOLSSA-N
• XLogP: 5.91
• TPSA: 87.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	795.20
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-1-N-[5-[2-(3-fluoro-2,3-diiodopent-4-en-2-yl)-4-pyridinyl]-4-methyl-1,3-thiazol-2-yl]-2-N-iodopyrrolidine-1,2-dicarboxamide?

The IUPAC name of (2S)-1-N-[5-[2-(3-fluoro-2,3-diiodopent-4-en-2-yl)-4-pyridinyl]-4-methyl-1,3-thiazol-2-yl]-2-N-iodopyrrolidine-1,2-dicarboxamide (CID 163660480) is (2S)-1-N-[5-[2-(3-fluoro-2,3-diiodopent-4-en-2-yl)-4-pyridinyl]-4-methyl-1,3-thiazol-2-yl]-2-N-iodopyrrolidine-1,2-dicarboxamide.

What is the SMILES notation for (2S)-1-N-[5-[2-(3-fluoro-2,3-diiodopent-4-en-2-yl)-4-pyridinyl]-4-methyl-1,3-thiazol-2-yl]-2-N-iodopyrrolidine-1,2-dicarboxamide?

The canonical SMILES for (2S)-1-N-[5-[2-(3-fluoro-2,3-diiodopent-4-en-2-yl)-4-pyridinyl]-4-methyl-1,3-thiazol-2-yl]-2-N-iodopyrrolidine-1,2-dicarboxamide is C=CC(F)(I)C(C)(I)c1cc(-c2sc(NC(=O)N3CCC[C@H]3C(=O)NI)nc2C)ccn1.

What is the InChIKey of (2S)-1-N-[5-[2-(3-fluoro-2,3-diiodopent-4-en-2-yl)-4-pyridinyl]-4-methyl-1,3-thiazol-2-yl]-2-N-iodopyrrolidine-1,2-dicarboxamide?

The InChIKey is ITYSONFLDBMEKP-LJLKPOLSSA-N. The full InChI is InChI=1S/C20H21FI3N5O2S/c1-4-20(21,23)19(3,22)14-10-12(7-8-25-14)15-11(2)26-17(32-15)27-18(31)29-9-5-6-13(29)16(30)28-24/h4,7-8,10,13H,1,5-6,9H2,2-3H3,(H,28,30)(H,26,27,31)/t13-,19?,20?/m0/s1.

What are the key properties of (2S)-1-N-[5-[2-(3-fluoro-2,3-diiodopent-4-en-2-yl)-4-pyridinyl]-4-methyl-1,3-thiazol-2-yl]-2-N-iodopyrrolidine-1,2-dicarboxamide?

(2S)-1-N-[5-[2-(3-fluoro-2,3-diiodopent-4-en-2-yl)-4-pyridinyl]-4-methyl-1,3-thiazol-2-yl]-2-N-iodopyrrolidine-1,2-dicarboxamide has a molecular weight of 795.20 g/mol, XLogP of 5.91, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-N-[5-[2-(3-fluoro-2,3-diiodopent-4-en-2-yl)-4-pyridinyl]-4-methyl-1,3-thiazol-2-yl]-2-N-iodopyrrolidine-1,2-dicarboxamide is sourced from PubChem (CID 163660480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).