(2,2,2-trifluoroacetyl) 2-[[4-[2-[heptyl-(5-pyrrolidin-1-ylpyrimidin-2-yl)amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoate

C26H36F3N5O3S2 — CID 87384761

IUPAC(2,2,2-trifluoroacetyl) 2-[[4-[2-[heptyl-(5-pyrrolidin-1-ylpyrimidin-2-yl)amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoate
SMILESCCCCCCCN(CCc1csc(SC(C)(C)C(=O)OC(=O)C(F)(F)F)n1)c1ncc(N2CCCC2)cn1
InChIInChI=1S/C26H36F3N5O3S2/c1-4-5-6-7-8-14-34(23-30-16-20(17-31-23)33-12-9-10-13-33)15-11-19-18-38-24(32-19)39-25(2,3)21(35)37-22(36)26(27,28)29/h16-18H,4-15H2,1-3H3
InChIKeyMYTBOOJHQBTCDR-UHFFFAOYSA-N
MW587.73 g/mol
LogP6.06
Rot. Bonds14

About (2,2,2-trifluoroacetyl) 2-[[4-[2-[heptyl-(5-pyrrolidin-1-ylpyrimidin-2-yl)amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoate

(2,2,2-trifluoroacetyl) 2-[[4-[2-[heptyl-(5-pyrrolidin-1-ylpyrimidin-2-yl)amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoate (PubChem CID 87384761) has the molecular formula C26H36F3N5O3S2 and a molecular weight of 587.73 g/mol. Its IUPAC name is (2,2,2-trifluoroacetyl) 2-[[4-[2-[heptyl-(5-pyrrolidin-1-ylpyrimidin-2-yl)amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoate.

Molecular Properties

Compound Name(2,2,2-trifluoroacetyl) 2-[[4-[2-[heptyl-(5-pyrrolidin-1-ylpyrimidin-2-yl)amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoate
PubChem CID87384761
Molecular FormulaC26H36F3N5O3S2
Molecular Weight587.73 g/mol
Exact Mass587.22
IUPAC Name(2,2,2-trifluoroacetyl) 2-[[4-[2-[heptyl-(5-pyrrolidin-1-ylpyrimidin-2-yl)amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoate
SMILESCCCCCCCN(CCc1csc(SC(C)(C)C(=O)OC(=O)C(F)(F)F)n1)c1ncc(N2CCCC2)cn1
InChIInChI=1S/C26H36F3N5O3S2/c1-4-5-6-7-8-14-34(23-30-16-20(17-31-23)33-12-9-10-13-33)15-11-19-18-38-24(32-19)39-25(2,3)21(35)37-22(36)26(27,28)29/h16-18H,4-15H2,1-3H3
InChIKeyMYTBOOJHQBTCDR-UHFFFAOYSA-N
XLogP6.06
TPSA88.52 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.73
LogP ≤ 56.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze (2,2,2-trifluoroacetyl) 2-[[4-[2-[heptyl-(5-pyrrolidin-1-ylpyrimidin-2-yl)amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2,2,2-trifluoroacetyl) 2-[[4-[2-[heptyl-(5-pyrrolidin-1-ylpyrimidin-2-yl)amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoate?
The IUPAC name of (2,2,2-trifluoroacetyl) 2-[[4-[2-[heptyl-(5-pyrrolidin-1-ylpyrimidin-2-yl)amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoate (CID 87384761) is (2,2,2-trifluoroacetyl) 2-[[4-[2-[heptyl-(5-pyrrolidin-1-ylpyrimidin-2-yl)amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoate.
What is the SMILES notation for (2,2,2-trifluoroacetyl) 2-[[4-[2-[heptyl-(5-pyrrolidin-1-ylpyrimidin-2-yl)amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoate?
The canonical SMILES for (2,2,2-trifluoroacetyl) 2-[[4-[2-[heptyl-(5-pyrrolidin-1-ylpyrimidin-2-yl)amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoate is CCCCCCCN(CCc1csc(SC(C)(C)C(=O)OC(=O)C(F)(F)F)n1)c1ncc(N2CCCC2)cn1.
What is the InChIKey of (2,2,2-trifluoroacetyl) 2-[[4-[2-[heptyl-(5-pyrrolidin-1-ylpyrimidin-2-yl)amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoate?
The InChIKey is MYTBOOJHQBTCDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36F3N5O3S2/c1-4-5-6-7-8-14-34(23-30-16-20(17-31-23)33-12-9-10-13-33)15-11-19-18-38-24(32-19)39-25(2,3)21(35)37-22(36)26(27,28)29/h16-18H,4-15H2,1-3H3.
What are the key properties of (2,2,2-trifluoroacetyl) 2-[[4-[2-[heptyl-(5-pyrrolidin-1-ylpyrimidin-2-yl)amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoate?
(2,2,2-trifluoroacetyl) 2-[[4-[2-[heptyl-(5-pyrrolidin-1-ylpyrimidin-2-yl)amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoate has a molecular weight of 587.73 g/mol, XLogP of 6.06, 14 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2,2-trifluoroacetyl) 2-[[4-[2-[heptyl-(5-pyrrolidin-1-ylpyrimidin-2-yl)amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoate is sourced from PubChem (CID 87384761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).