methyl 6-[[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylimidazolidin-1-yl]methyl]pyridine-2-carboxylate

C20H18F3N5O3S — CID 177024902

About methyl 6-[[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylimidazolidin-1-yl]methyl]pyridine-2-carboxylate

methyl 6-[[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylimidazolidin-1-yl]methyl]pyridine-2-carboxylate (PubChem CID 177024902) has the molecular formula C20H18F3N5O3S and a molecular weight of 465.46 g/mol. Its IUPAC name is methyl 6-[[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylimidazolidin-1-yl]methyl]pyridine-2-carboxylate.

Molecular Properties

• Compound Name: methyl 6-[[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylimidazolidin-1-yl]methyl]pyridine-2-carboxylate
• PubChem CID: 177024902
• Molecular Formula: C20H18F3N5O3S
• Molecular Weight: 465.46 g/mol
• Exact Mass: 465.11
• IUPAC Name: methyl 6-[[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylimidazolidin-1-yl]methyl]pyridine-2-carboxylate
• SMILES: COC(=O)c1cccc(CN2C(S)N(c3cnc(C#N)c(C(F)(F)F)c3)C(=O)C2(C)C)n1
• InChI: InChI=1S/C20H18F3N5O3S/c1-19(2)17(30)28(12-7-13(20(21,22)23)15(8-24)25-9-12)18(32)27(19)10-11-5-4-6-14(26-11)16(29)31-3/h4-7,9,18,32H,10H2,1-3H3
• InChIKey: QTKAXVNCQXOCDP-UHFFFAOYSA-N
• XLogP: 2.99
• TPSA: 99.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	465.46
LogP ≤ 5	2.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 6-[[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylimidazolidin-1-yl]methyl]pyridine-2-carboxylate?

The IUPAC name of methyl 6-[[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylimidazolidin-1-yl]methyl]pyridine-2-carboxylate (CID 177024902) is methyl 6-[[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylimidazolidin-1-yl]methyl]pyridine-2-carboxylate.

What is the SMILES notation for methyl 6-[[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylimidazolidin-1-yl]methyl]pyridine-2-carboxylate?

The canonical SMILES for methyl 6-[[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylimidazolidin-1-yl]methyl]pyridine-2-carboxylate is COC(=O)c1cccc(CN2C(S)N(c3cnc(C#N)c(C(F)(F)F)c3)C(=O)C2(C)C)n1.

What is the InChIKey of methyl 6-[[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylimidazolidin-1-yl]methyl]pyridine-2-carboxylate?

The InChIKey is QTKAXVNCQXOCDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N5O3S/c1-19(2)17(30)28(12-7-13(20(21,22)23)15(8-24)25-9-12)18(32)27(19)10-11-5-4-6-14(26-11)16(29)31-3/h4-7,9,18,32H,10H2,1-3H3.

What are the key properties of methyl 6-[[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylimidazolidin-1-yl]methyl]pyridine-2-carboxylate?

methyl 6-[[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylimidazolidin-1-yl]methyl]pyridine-2-carboxylate has a molecular weight of 465.46 g/mol, XLogP of 2.99, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 6-[[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylimidazolidin-1-yl]methyl]pyridine-2-carboxylate is sourced from PubChem (CID 177024902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).