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

C27H38F3N5O4S2 — CID 87384625

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

(2,2,2-trifluoroacetyl) 2-[[4-[2-[heptyl-[5-(3-methoxypyrrolidin-1-yl)pyrimidin-2-yl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoate (PubChem CID 87384625) has the molecular formula C27H38F3N5O4S2 and a molecular weight of 617.76 g/mol. Its IUPAC name is (2,2,2-trifluoroacetyl) 2-[[4-[2-[heptyl-[5-(3-methoxypyrrolidin-1-yl)pyrimidin-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-(3-methoxypyrrolidin-1-yl)pyrimidin-2-yl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoate
• PubChem CID: 87384625
• Molecular Formula: C27H38F3N5O4S2
• Molecular Weight: 617.76 g/mol
• Exact Mass: 617.23
• IUPAC Name: (2,2,2-trifluoroacetyl) 2-[[4-[2-[heptyl-[5-(3-methoxypyrrolidin-1-yl)pyrimidin-2-yl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoate
• SMILES: CCCCCCCN(CCc1csc(SC(C)(C)C(=O)OC(=O)C(F)(F)F)n1)c1ncc(N2CCC(OC)C2)cn1
• InChI: InChI=1S/C27H38F3N5O4S2/c1-5-6-7-8-9-12-34(24-31-15-20(16-32-24)35-14-11-21(17-35)38-4)13-10-19-18-40-25(33-19)41-26(2,3)22(36)39-23(37)27(28,29)30/h15-16,18,21H,5-14,17H2,1-4H3
• InChIKey: CUEGBZCCYMBLBT-UHFFFAOYSA-N
• XLogP: 5.68
• TPSA: 97.75 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	617.76
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2,2,2-trifluoroacetyl) 2-[[4-[2-[heptyl-[5-(3-methoxypyrrolidin-1-yl)pyrimidin-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-(3-methoxypyrrolidin-1-yl)pyrimidin-2-yl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoate (CID 87384625) is (2,2,2-trifluoroacetyl) 2-[[4-[2-[heptyl-[5-(3-methoxypyrrolidin-1-yl)pyrimidin-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-(3-methoxypyrrolidin-1-yl)pyrimidin-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-(3-methoxypyrrolidin-1-yl)pyrimidin-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(N2CCC(OC)C2)cn1.

What is the InChIKey of (2,2,2-trifluoroacetyl) 2-[[4-[2-[heptyl-[5-(3-methoxypyrrolidin-1-yl)pyrimidin-2-yl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoate?

The InChIKey is CUEGBZCCYMBLBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38F3N5O4S2/c1-5-6-7-8-9-12-34(24-31-15-20(16-32-24)35-14-11-21(17-35)38-4)13-10-19-18-40-25(33-19)41-26(2,3)22(36)39-23(37)27(28,29)30/h15-16,18,21H,5-14,17H2,1-4H3.

What are the key properties of (2,2,2-trifluoroacetyl) 2-[[4-[2-[heptyl-[5-(3-methoxypyrrolidin-1-yl)pyrimidin-2-yl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoate?

(2,2,2-trifluoroacetyl) 2-[[4-[2-[heptyl-[5-(3-methoxypyrrolidin-1-yl)pyrimidin-2-yl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoate has a molecular weight of 617.76 g/mol, XLogP of 5.68, 15 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2,2,2-trifluoroacetyl) 2-[[4-[2-[heptyl-[5-(3-methoxypyrrolidin-1-yl)pyrimidin-2-yl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoate is sourced from PubChem (CID 87384625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).