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

C29H27F3N4OS — CID 76571227

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

1-[2-[2-[[2-amino-3-[4-(trifluoromethyl)phenyl]propyl]amino]-5-isoquinolin-6-yl-1,3-thiazol-4-yl]ethynyl]cyclopentan-1-ol (PubChem CID 76571227) has the molecular formula C29H27F3N4OS and a molecular weight of 536.62 g/mol. Its IUPAC name is 1-[2-[2-[[2-amino-3-[4-(trifluoromethyl)phenyl]propyl]amino]-5-isoquinolin-6-yl-1,3-thiazol-4-yl]ethynyl]cyclopentan-1-ol.

Molecular Properties

• Compound Name: 1-[2-[2-[[2-amino-3-[4-(trifluoromethyl)phenyl]propyl]amino]-5-isoquinolin-6-yl-1,3-thiazol-4-yl]ethynyl]cyclopentan-1-ol
• PubChem CID: 76571227
• Molecular Formula: C29H27F3N4OS
• Molecular Weight: 536.62 g/mol
• Exact Mass: 536.19
• IUPAC Name: 1-[2-[2-[[2-amino-3-[4-(trifluoromethyl)phenyl]propyl]amino]-5-isoquinolin-6-yl-1,3-thiazol-4-yl]ethynyl]cyclopentan-1-ol
• SMILES: NC(CNc1nc(C#CC2(O)CCCC2)c(-c2ccc3cnccc3c2)s1)Cc1ccc(C(F)(F)F)cc1
• InChI: InChI=1S/C29H27F3N4OS/c30-29(31,32)23-7-3-19(4-8-23)15-24(33)18-35-27-36-25(9-13-28(37)11-1-2-12-28)26(38-27)21-5-6-22-17-34-14-10-20(22)16-21/h3-8,10,14,16-17,24,37H,1-2,11-12,15,18,33H2,(H,35,36)
• InChIKey: DNOWXCIFERKABV-UHFFFAOYSA-N
• XLogP: 6.02
• TPSA: 84.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.62
LogP ≤ 5	6.02
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 1-[2-[2-[[2-amino-3-[4-(trifluoromethyl)phenyl]propyl]amino]-5-isoquinolin-6-yl-1,3-thiazol-4-yl]ethynyl]cyclopentan-1-ol?

The IUPAC name of 1-[2-[2-[[2-amino-3-[4-(trifluoromethyl)phenyl]propyl]amino]-5-isoquinolin-6-yl-1,3-thiazol-4-yl]ethynyl]cyclopentan-1-ol (CID 76571227) is 1-[2-[2-[[2-amino-3-[4-(trifluoromethyl)phenyl]propyl]amino]-5-isoquinolin-6-yl-1,3-thiazol-4-yl]ethynyl]cyclopentan-1-ol.

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

The canonical SMILES for 1-[2-[2-[[2-amino-3-[4-(trifluoromethyl)phenyl]propyl]amino]-5-isoquinolin-6-yl-1,3-thiazol-4-yl]ethynyl]cyclopentan-1-ol is NC(CNc1nc(C#CC2(O)CCCC2)c(-c2ccc3cnccc3c2)s1)Cc1ccc(C(F)(F)F)cc1.

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

The InChIKey is DNOWXCIFERKABV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F3N4OS/c30-29(31,32)23-7-3-19(4-8-23)15-24(33)18-35-27-36-25(9-13-28(37)11-1-2-12-28)26(38-27)21-5-6-22-17-34-14-10-20(22)16-21/h3-8,10,14,16-17,24,37H,1-2,11-12,15,18,33H2,(H,35,36).

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

1-[2-[2-[[2-amino-3-[4-(trifluoromethyl)phenyl]propyl]amino]-5-isoquinolin-6-yl-1,3-thiazol-4-yl]ethynyl]cyclopentan-1-ol has a molecular weight of 536.62 g/mol, XLogP of 6.02, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[2-[[2-amino-3-[4-(trifluoromethyl)phenyl]propyl]amino]-5-isoquinolin-6-yl-1,3-thiazol-4-yl]ethynyl]cyclopentan-1-ol is sourced from PubChem (CID 76571227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).