(1S,2R)-2-amino-1-[4-(1,1-difluoroethyl)phenyl]-3-[[5-(3-fluoroisoquinolin-6-yl)-1,3-thiazol-2-yl]amino]propan-1-ol

C23H21F3N4OS — CID 58488234

About (1S,2R)-2-amino-1-[4-(1,1-difluoroethyl)phenyl]-3-[[5-(3-fluoroisoquinolin-6-yl)-1,3-thiazol-2-yl]amino]propan-1-ol

(1S,2R)-2-amino-1-[4-(1,1-difluoroethyl)phenyl]-3-[[5-(3-fluoroisoquinolin-6-yl)-1,3-thiazol-2-yl]amino]propan-1-ol (PubChem CID 58488234) has the molecular formula C23H21F3N4OS and a molecular weight of 458.51 g/mol. Its IUPAC name is (1S,2R)-2-amino-1-[4-(1,1-difluoroethyl)phenyl]-3-[[5-(3-fluoroisoquinolin-6-yl)-1,3-thiazol-2-yl]amino]propan-1-ol.

Molecular Properties

• Compound Name: (1S,2R)-2-amino-1-[4-(1,1-difluoroethyl)phenyl]-3-[[5-(3-fluoroisoquinolin-6-yl)-1,3-thiazol-2-yl]amino]propan-1-ol
• PubChem CID: 58488234
• Molecular Formula: C23H21F3N4OS
• Molecular Weight: 458.51 g/mol
• Exact Mass: 458.14
• IUPAC Name: (1S,2R)-2-amino-1-[4-(1,1-difluoroethyl)phenyl]-3-[[5-(3-fluoroisoquinolin-6-yl)-1,3-thiazol-2-yl]amino]propan-1-ol
• SMILES: CC(F)(F)c1ccc([C@H](O)[C@H](N)CNc2ncc(-c3ccc4cnc(F)cc4c3)s2)cc1
• InChI: InChI=1S/C23H21F3N4OS/c1-23(25,26)17-6-4-13(5-7-17)21(31)18(27)11-29-22-30-12-19(32-22)14-2-3-15-10-28-20(24)9-16(15)8-14/h2-10,12,18,21,31H,11,27H2,1H3,(H,29,30)/t18-,21+/m1/s1
• InChIKey: QLESENLWMAWCLD-NQIIRXRSSA-N
• XLogP: 5.08
• TPSA: 84.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	458.51
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S,2R)-2-amino-1-[4-(1,1-difluoroethyl)phenyl]-3-[[5-(3-fluoroisoquinolin-6-yl)-1,3-thiazol-2-yl]amino]propan-1-ol?

The IUPAC name of (1S,2R)-2-amino-1-[4-(1,1-difluoroethyl)phenyl]-3-[[5-(3-fluoroisoquinolin-6-yl)-1,3-thiazol-2-yl]amino]propan-1-ol (CID 58488234) is (1S,2R)-2-amino-1-[4-(1,1-difluoroethyl)phenyl]-3-[[5-(3-fluoroisoquinolin-6-yl)-1,3-thiazol-2-yl]amino]propan-1-ol.

What is the SMILES notation for (1S,2R)-2-amino-1-[4-(1,1-difluoroethyl)phenyl]-3-[[5-(3-fluoroisoquinolin-6-yl)-1,3-thiazol-2-yl]amino]propan-1-ol?

The canonical SMILES for (1S,2R)-2-amino-1-[4-(1,1-difluoroethyl)phenyl]-3-[[5-(3-fluoroisoquinolin-6-yl)-1,3-thiazol-2-yl]amino]propan-1-ol is CC(F)(F)c1ccc([C@H](O)[C@H](N)CNc2ncc(-c3ccc4cnc(F)cc4c3)s2)cc1.

What is the InChIKey of (1S,2R)-2-amino-1-[4-(1,1-difluoroethyl)phenyl]-3-[[5-(3-fluoroisoquinolin-6-yl)-1,3-thiazol-2-yl]amino]propan-1-ol?

The InChIKey is QLESENLWMAWCLD-NQIIRXRSSA-N. The full InChI is InChI=1S/C23H21F3N4OS/c1-23(25,26)17-6-4-13(5-7-17)21(31)18(27)11-29-22-30-12-19(32-22)14-2-3-15-10-28-20(24)9-16(15)8-14/h2-10,12,18,21,31H,11,27H2,1H3,(H,29,30)/t18-,21+/m1/s1.

What are the key properties of (1S,2R)-2-amino-1-[4-(1,1-difluoroethyl)phenyl]-3-[[5-(3-fluoroisoquinolin-6-yl)-1,3-thiazol-2-yl]amino]propan-1-ol?

(1S,2R)-2-amino-1-[4-(1,1-difluoroethyl)phenyl]-3-[[5-(3-fluoroisoquinolin-6-yl)-1,3-thiazol-2-yl]amino]propan-1-ol has a molecular weight of 458.51 g/mol, XLogP of 5.08, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R)-2-amino-1-[4-(1,1-difluoroethyl)phenyl]-3-[[5-(3-fluoroisoquinolin-6-yl)-1,3-thiazol-2-yl]amino]propan-1-ol is sourced from PubChem (CID 58488234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).