methyl 2-[[(3-ethylsulfonyl-6-pyrimidin-2-yl-2-pyridinyl)amino]methyl]-5-(1,1,2,2,2-pentafluoroethyl)thiophene-3-carboxylate

C20H17F5N4O4S2 — CID 162680793

About methyl 2-[[(3-ethylsulfonyl-6-pyrimidin-2-yl-2-pyridinyl)amino]methyl]-5-(1,1,2,2,2-pentafluoroethyl)thiophene-3-carboxylate

methyl 2-[[(3-ethylsulfonyl-6-pyrimidin-2-yl-2-pyridinyl)amino]methyl]-5-(1,1,2,2,2-pentafluoroethyl)thiophene-3-carboxylate (PubChem CID 162680793) has the molecular formula C20H17F5N4O4S2 and a molecular weight of 536.50 g/mol. Its IUPAC name is methyl 2-[[(3-ethylsulfonyl-6-pyrimidin-2-yl-2-pyridinyl)amino]methyl]-5-(1,1,2,2,2-pentafluoroethyl)thiophene-3-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[[(3-ethylsulfonyl-6-pyrimidin-2-yl-2-pyridinyl)amino]methyl]-5-(1,1,2,2,2-pentafluoroethyl)thiophene-3-carboxylate
• PubChem CID: 162680793
• Molecular Formula: C20H17F5N4O4S2
• Molecular Weight: 536.50 g/mol
• Exact Mass: 536.06
• IUPAC Name: methyl 2-[[(3-ethylsulfonyl-6-pyrimidin-2-yl-2-pyridinyl)amino]methyl]-5-(1,1,2,2,2-pentafluoroethyl)thiophene-3-carboxylate
• SMILES: CCS(=O)(=O)c1ccc(-c2ncccn2)nc1NCc1sc(C(F)(F)C(F)(F)F)cc1C(=O)OC
• InChI: InChI=1S/C20H17F5N4O4S2/c1-3-35(31,32)14-6-5-12(16-26-7-4-8-27-16)29-17(14)28-10-13-11(18(30)33-2)9-15(34-13)19(21,22)20(23,24)25/h4-9H,3,10H2,1-2H3,(H,28,29)
• InChIKey: GMUVWVAPGFBHRV-UHFFFAOYSA-N
• XLogP: 4.45
• TPSA: 111.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.50
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(3-ethylsulfonyl-6-pyrimidin-2-yl-2-pyridinyl)amino]methyl]-5-(1,1,2,2,2-pentafluoroethyl)thiophene-3-carboxylate?

The IUPAC name of methyl 2-[[(3-ethylsulfonyl-6-pyrimidin-2-yl-2-pyridinyl)amino]methyl]-5-(1,1,2,2,2-pentafluoroethyl)thiophene-3-carboxylate (CID 162680793) is methyl 2-[[(3-ethylsulfonyl-6-pyrimidin-2-yl-2-pyridinyl)amino]methyl]-5-(1,1,2,2,2-pentafluoroethyl)thiophene-3-carboxylate.

What is the SMILES notation for methyl 2-[[(3-ethylsulfonyl-6-pyrimidin-2-yl-2-pyridinyl)amino]methyl]-5-(1,1,2,2,2-pentafluoroethyl)thiophene-3-carboxylate?

The canonical SMILES for methyl 2-[[(3-ethylsulfonyl-6-pyrimidin-2-yl-2-pyridinyl)amino]methyl]-5-(1,1,2,2,2-pentafluoroethyl)thiophene-3-carboxylate is CCS(=O)(=O)c1ccc(-c2ncccn2)nc1NCc1sc(C(F)(F)C(F)(F)F)cc1C(=O)OC.

What is the InChIKey of methyl 2-[[(3-ethylsulfonyl-6-pyrimidin-2-yl-2-pyridinyl)amino]methyl]-5-(1,1,2,2,2-pentafluoroethyl)thiophene-3-carboxylate?

The InChIKey is GMUVWVAPGFBHRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F5N4O4S2/c1-3-35(31,32)14-6-5-12(16-26-7-4-8-27-16)29-17(14)28-10-13-11(18(30)33-2)9-15(34-13)19(21,22)20(23,24)25/h4-9H,3,10H2,1-2H3,(H,28,29).

What are the key properties of methyl 2-[[(3-ethylsulfonyl-6-pyrimidin-2-yl-2-pyridinyl)amino]methyl]-5-(1,1,2,2,2-pentafluoroethyl)thiophene-3-carboxylate?

methyl 2-[[(3-ethylsulfonyl-6-pyrimidin-2-yl-2-pyridinyl)amino]methyl]-5-(1,1,2,2,2-pentafluoroethyl)thiophene-3-carboxylate has a molecular weight of 536.50 g/mol, XLogP of 4.45, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[(3-ethylsulfonyl-6-pyrimidin-2-yl-2-pyridinyl)amino]methyl]-5-(1,1,2,2,2-pentafluoroethyl)thiophene-3-carboxylate is sourced from PubChem (CID 162680793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).