methyl 3-[[[5-(1-cyanocyclopropyl)-3-ethylsulfinyl-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-5-(1,1,2,2,2-pentafluoroethyl)thiophene-2-carboxylate

C25H26F5N3O5S2 — CID 166950616

About methyl 3-[[[5-(1-cyanocyclopropyl)-3-ethylsulfinyl-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-5-(1,1,2,2,2-pentafluoroethyl)thiophene-2-carboxylate

methyl 3-[[[5-(1-cyanocyclopropyl)-3-ethylsulfinyl-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-5-(1,1,2,2,2-pentafluoroethyl)thiophene-2-carboxylate (PubChem CID 166950616) has the molecular formula C25H26F5N3O5S2 and a molecular weight of 607.62 g/mol. Its IUPAC name is methyl 3-[[[5-(1-cyanocyclopropyl)-3-ethylsulfinyl-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-5-(1,1,2,2,2-pentafluoroethyl)thiophene-2-carboxylate.

Molecular Properties

• Compound Name: methyl 3-[[[5-(1-cyanocyclopropyl)-3-ethylsulfinyl-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-5-(1,1,2,2,2-pentafluoroethyl)thiophene-2-carboxylate
• PubChem CID: 166950616
• Molecular Formula: C25H26F5N3O5S2
• Molecular Weight: 607.62 g/mol
• Exact Mass: 607.12
• IUPAC Name: methyl 3-[[[5-(1-cyanocyclopropyl)-3-ethylsulfinyl-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-5-(1,1,2,2,2-pentafluoroethyl)thiophene-2-carboxylate
• SMILES: CCS(=O)c1cc(C2(C#N)CC2)cnc1N(Cc1cc(C(F)(F)C(F)(F)F)sc1C(=O)OC)C(=O)OC(C)(C)C
• InChI: InChI=1S/C25H26F5N3O5S2/c1-6-40(36)16-10-15(23(13-31)7-8-23)11-32-19(16)33(21(35)38-22(2,3)4)12-14-9-17(24(26,27)25(28,29)30)39-18(14)20(34)37-5/h9-11H,6-8,12H2,1-5H3
• InChIKey: DKHADWUDLDOPOB-UHFFFAOYSA-N
• XLogP: 6.21
• TPSA: 109.59 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.62
LogP ≤ 5	6.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[[5-(1-cyanocyclopropyl)-3-ethylsulfinyl-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-5-(1,1,2,2,2-pentafluoroethyl)thiophene-2-carboxylate?

The IUPAC name of methyl 3-[[[5-(1-cyanocyclopropyl)-3-ethylsulfinyl-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-5-(1,1,2,2,2-pentafluoroethyl)thiophene-2-carboxylate (CID 166950616) is methyl 3-[[[5-(1-cyanocyclopropyl)-3-ethylsulfinyl-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-5-(1,1,2,2,2-pentafluoroethyl)thiophene-2-carboxylate.

What is the SMILES notation for methyl 3-[[[5-(1-cyanocyclopropyl)-3-ethylsulfinyl-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-5-(1,1,2,2,2-pentafluoroethyl)thiophene-2-carboxylate?

The canonical SMILES for methyl 3-[[[5-(1-cyanocyclopropyl)-3-ethylsulfinyl-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-5-(1,1,2,2,2-pentafluoroethyl)thiophene-2-carboxylate is CCS(=O)c1cc(C2(C#N)CC2)cnc1N(Cc1cc(C(F)(F)C(F)(F)F)sc1C(=O)OC)C(=O)OC(C)(C)C.

What is the InChIKey of methyl 3-[[[5-(1-cyanocyclopropyl)-3-ethylsulfinyl-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-5-(1,1,2,2,2-pentafluoroethyl)thiophene-2-carboxylate?

The InChIKey is DKHADWUDLDOPOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F5N3O5S2/c1-6-40(36)16-10-15(23(13-31)7-8-23)11-32-19(16)33(21(35)38-22(2,3)4)12-14-9-17(24(26,27)25(28,29)30)39-18(14)20(34)37-5/h9-11H,6-8,12H2,1-5H3.

What are the key properties of methyl 3-[[[5-(1-cyanocyclopropyl)-3-ethylsulfinyl-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-5-(1,1,2,2,2-pentafluoroethyl)thiophene-2-carboxylate?

methyl 3-[[[5-(1-cyanocyclopropyl)-3-ethylsulfinyl-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-5-(1,1,2,2,2-pentafluoroethyl)thiophene-2-carboxylate has a molecular weight of 607.62 g/mol, XLogP of 6.21, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[[[5-(1-cyanocyclopropyl)-3-ethylsulfinyl-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-5-(1,1,2,2,2-pentafluoroethyl)thiophene-2-carboxylate is sourced from PubChem (CID 166950616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).