N-[(2S)-1-amino-3-(3-fluoro-4-iodophenyl)propan-2-yl]-3-bromo-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carboxamide

C20H19BrFIN4OS — CID 138568126

About N-[(2S)-1-amino-3-(3-fluoro-4-iodophenyl)propan-2-yl]-3-bromo-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carboxamide

N-[(2S)-1-amino-3-(3-fluoro-4-iodophenyl)propan-2-yl]-3-bromo-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carboxamide (PubChem CID 138568126) has the molecular formula C20H19BrFIN4OS and a molecular weight of 589.27 g/mol. Its IUPAC name is N-[(2S)-1-amino-3-(3-fluoro-4-iodophenyl)propan-2-yl]-3-bromo-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-1-amino-3-(3-fluoro-4-iodophenyl)propan-2-yl]-3-bromo-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carboxamide
• PubChem CID: 138568126
• Molecular Formula: C20H19BrFIN4OS
• Molecular Weight: 589.27 g/mol
• Exact Mass: 587.95
• IUPAC Name: N-[(2S)-1-amino-3-(3-fluoro-4-iodophenyl)propan-2-yl]-3-bromo-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carboxamide
• SMILES: NC[C@H](Cc1ccc(I)c(F)c1)NC(=O)c1cc2c(s1)CCCn1ncc(Br)c1-2
• InChI: InChI=1S/C20H19BrFIN4OS/c21-14-10-25-27-5-1-2-17-13(19(14)27)8-18(29-17)20(28)26-12(9-24)6-11-3-4-16(23)15(22)7-11/h3-4,7-8,10,12H,1-2,5-6,9,24H2,(H,26,28)/t12-/m0/s1
• InChIKey: FNNIYVDLWBLLQJ-LBPRGKRZSA-N
• XLogP: 4.36
• TPSA: 72.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	589.27
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-amino-3-(3-fluoro-4-iodophenyl)propan-2-yl]-3-bromo-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carboxamide?

The IUPAC name of N-[(2S)-1-amino-3-(3-fluoro-4-iodophenyl)propan-2-yl]-3-bromo-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carboxamide (CID 138568126) is N-[(2S)-1-amino-3-(3-fluoro-4-iodophenyl)propan-2-yl]-3-bromo-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carboxamide.

What is the SMILES notation for N-[(2S)-1-amino-3-(3-fluoro-4-iodophenyl)propan-2-yl]-3-bromo-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carboxamide?

The canonical SMILES for N-[(2S)-1-amino-3-(3-fluoro-4-iodophenyl)propan-2-yl]-3-bromo-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carboxamide is NC[C@H](Cc1ccc(I)c(F)c1)NC(=O)c1cc2c(s1)CCCn1ncc(Br)c1-2.

What is the InChIKey of N-[(2S)-1-amino-3-(3-fluoro-4-iodophenyl)propan-2-yl]-3-bromo-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carboxamide?

The InChIKey is FNNIYVDLWBLLQJ-LBPRGKRZSA-N. The full InChI is InChI=1S/C20H19BrFIN4OS/c21-14-10-25-27-5-1-2-17-13(19(14)27)8-18(29-17)20(28)26-12(9-24)6-11-3-4-16(23)15(22)7-11/h3-4,7-8,10,12H,1-2,5-6,9,24H2,(H,26,28)/t12-/m0/s1.

What are the key properties of N-[(2S)-1-amino-3-(3-fluoro-4-iodophenyl)propan-2-yl]-3-bromo-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carboxamide?

N-[(2S)-1-amino-3-(3-fluoro-4-iodophenyl)propan-2-yl]-3-bromo-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carboxamide has a molecular weight of 589.27 g/mol, XLogP of 4.36, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-amino-3-(3-fluoro-4-iodophenyl)propan-2-yl]-3-bromo-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carboxamide is sourced from PubChem (CID 138568126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).