4-[2-[[(2S)-2-amino-3-[4-(trifluoromethyl)phenyl]propyl]amino]-5-isoquinolin-6-yl-1,3-thiazol-4-yl]-2-methylbut-3-yn-2-ol

C27H25F3N4OS — CID 23654674

About 4-[2-[[(2S)-2-amino-3-[4-(trifluoromethyl)phenyl]propyl]amino]-5-isoquinolin-6-yl-1,3-thiazol-4-yl]-2-methylbut-3-yn-2-ol

4-[2-[[(2S)-2-amino-3-[4-(trifluoromethyl)phenyl]propyl]amino]-5-isoquinolin-6-yl-1,3-thiazol-4-yl]-2-methylbut-3-yn-2-ol (PubChem CID 23654674) has the molecular formula C27H25F3N4OS and a molecular weight of 510.59 g/mol. Its IUPAC name is 4-[2-[[(2S)-2-amino-3-[4-(trifluoromethyl)phenyl]propyl]amino]-5-isoquinolin-6-yl-1,3-thiazol-4-yl]-2-methylbut-3-yn-2-ol.

Molecular Properties

• Compound Name: 4-[2-[[(2S)-2-amino-3-[4-(trifluoromethyl)phenyl]propyl]amino]-5-isoquinolin-6-yl-1,3-thiazol-4-yl]-2-methylbut-3-yn-2-ol
• PubChem CID: 23654674
• Molecular Formula: C27H25F3N4OS
• Molecular Weight: 510.59 g/mol
• Exact Mass: 510.17
• IUPAC Name: 4-[2-[[(2S)-2-amino-3-[4-(trifluoromethyl)phenyl]propyl]amino]-5-isoquinolin-6-yl-1,3-thiazol-4-yl]-2-methylbut-3-yn-2-ol
• SMILES: CC(C)(O)C#Cc1nc(NC[C@@H](N)Cc2ccc(C(F)(F)F)cc2)sc1-c1ccc2cnccc2c1
• InChI: InChI=1S/C27H25F3N4OS/c1-26(2,35)11-9-23-24(19-5-6-20-15-32-12-10-18(20)14-19)36-25(34-23)33-16-22(31)13-17-3-7-21(8-4-17)27(28,29)30/h3-8,10,12,14-15,22,35H,13,16,31H2,1-2H3,(H,33,34)/t22-/m0/s1
• InChIKey: QZSFVSJDGRZEMX-QFIPXVFZSA-N
• XLogP: 5.48
• TPSA: 84.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.59
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[(2S)-2-amino-3-[4-(trifluoromethyl)phenyl]propyl]amino]-5-isoquinolin-6-yl-1,3-thiazol-4-yl]-2-methylbut-3-yn-2-ol?

The IUPAC name of 4-[2-[[(2S)-2-amino-3-[4-(trifluoromethyl)phenyl]propyl]amino]-5-isoquinolin-6-yl-1,3-thiazol-4-yl]-2-methylbut-3-yn-2-ol (CID 23654674) is 4-[2-[[(2S)-2-amino-3-[4-(trifluoromethyl)phenyl]propyl]amino]-5-isoquinolin-6-yl-1,3-thiazol-4-yl]-2-methylbut-3-yn-2-ol.

What is the SMILES notation for 4-[2-[[(2S)-2-amino-3-[4-(trifluoromethyl)phenyl]propyl]amino]-5-isoquinolin-6-yl-1,3-thiazol-4-yl]-2-methylbut-3-yn-2-ol?

The canonical SMILES for 4-[2-[[(2S)-2-amino-3-[4-(trifluoromethyl)phenyl]propyl]amino]-5-isoquinolin-6-yl-1,3-thiazol-4-yl]-2-methylbut-3-yn-2-ol is CC(C)(O)C#Cc1nc(NC[C@@H](N)Cc2ccc(C(F)(F)F)cc2)sc1-c1ccc2cnccc2c1.

What is the InChIKey of 4-[2-[[(2S)-2-amino-3-[4-(trifluoromethyl)phenyl]propyl]amino]-5-isoquinolin-6-yl-1,3-thiazol-4-yl]-2-methylbut-3-yn-2-ol?

The InChIKey is QZSFVSJDGRZEMX-QFIPXVFZSA-N. The full InChI is InChI=1S/C27H25F3N4OS/c1-26(2,35)11-9-23-24(19-5-6-20-15-32-12-10-18(20)14-19)36-25(34-23)33-16-22(31)13-17-3-7-21(8-4-17)27(28,29)30/h3-8,10,12,14-15,22,35H,13,16,31H2,1-2H3,(H,33,34)/t22-/m0/s1.

What are the key properties of 4-[2-[[(2S)-2-amino-3-[4-(trifluoromethyl)phenyl]propyl]amino]-5-isoquinolin-6-yl-1,3-thiazol-4-yl]-2-methylbut-3-yn-2-ol?

4-[2-[[(2S)-2-amino-3-[4-(trifluoromethyl)phenyl]propyl]amino]-5-isoquinolin-6-yl-1,3-thiazol-4-yl]-2-methylbut-3-yn-2-ol has a molecular weight of 510.59 g/mol, XLogP of 5.48, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[[(2S)-2-amino-3-[4-(trifluoromethyl)phenyl]propyl]amino]-5-isoquinolin-6-yl-1,3-thiazol-4-yl]-2-methylbut-3-yn-2-ol is sourced from PubChem (CID 23654674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).