methyl 2-(difluoromethyl)-5-[[6-(difluoromethyl)-5-methoxycarbonyl-4-(2-methylpropyl)-2-(trifluoromethyl)-3-pyridinyl]sulfanylcarbonyl]-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylate

C27H26F10N2O5S — CID 22668788

About methyl 2-(difluoromethyl)-5-[[6-(difluoromethyl)-5-methoxycarbonyl-4-(2-methylpropyl)-2-(trifluoromethyl)-3-pyridinyl]sulfanylcarbonyl]-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylate

methyl 2-(difluoromethyl)-5-[[6-(difluoromethyl)-5-methoxycarbonyl-4-(2-methylpropyl)-2-(trifluoromethyl)-3-pyridinyl]sulfanylcarbonyl]-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylate (PubChem CID 22668788) has the molecular formula C27H26F10N2O5S and a molecular weight of 680.56 g/mol. Its IUPAC name is methyl 2-(difluoromethyl)-5-[[6-(difluoromethyl)-5-methoxycarbonyl-4-(2-methylpropyl)-2-(trifluoromethyl)-3-pyridinyl]sulfanylcarbonyl]-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylate.

Molecular Properties

• Compound Name: methyl 2-(difluoromethyl)-5-[[6-(difluoromethyl)-5-methoxycarbonyl-4-(2-methylpropyl)-2-(trifluoromethyl)-3-pyridinyl]sulfanylcarbonyl]-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylate
• PubChem CID: 22668788
• Molecular Formula: C27H26F10N2O5S
• Molecular Weight: 680.56 g/mol
• Exact Mass: 680.14
• IUPAC Name: methyl 2-(difluoromethyl)-5-[[6-(difluoromethyl)-5-methoxycarbonyl-4-(2-methylpropyl)-2-(trifluoromethyl)-3-pyridinyl]sulfanylcarbonyl]-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylate
• SMILES: COC(=O)c1c(C(F)F)nc(C(F)(F)F)c(SC(=O)c2c(C(F)(F)F)nc(C(F)F)c(C(=O)OC)c2CC(C)C)c1CC(C)C
• InChI: InChI=1S/C27H26F10N2O5S/c1-9(2)7-11-13(23(40)43-5)16(21(28)29)38-19(26(32,33)34)15(11)25(42)45-18-12(8-10(3)4)14(24(41)44-6)17(22(30)31)39-20(18)27(35,36)37/h9-10,21-22H,7-8H2,1-6H3
• InChIKey: YGMHUWYIZSXIRI-UHFFFAOYSA-N
• XLogP: 8.29
• TPSA: 95.45 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	680.56
LogP ≤ 5	8.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-(difluoromethyl)-5-[[6-(difluoromethyl)-5-methoxycarbonyl-4-(2-methylpropyl)-2-(trifluoromethyl)-3-pyridinyl]sulfanylcarbonyl]-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylate?

The IUPAC name of methyl 2-(difluoromethyl)-5-[[6-(difluoromethyl)-5-methoxycarbonyl-4-(2-methylpropyl)-2-(trifluoromethyl)-3-pyridinyl]sulfanylcarbonyl]-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylate (CID 22668788) is methyl 2-(difluoromethyl)-5-[[6-(difluoromethyl)-5-methoxycarbonyl-4-(2-methylpropyl)-2-(trifluoromethyl)-3-pyridinyl]sulfanylcarbonyl]-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylate.

What is the SMILES notation for methyl 2-(difluoromethyl)-5-[[6-(difluoromethyl)-5-methoxycarbonyl-4-(2-methylpropyl)-2-(trifluoromethyl)-3-pyridinyl]sulfanylcarbonyl]-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylate?

The canonical SMILES for methyl 2-(difluoromethyl)-5-[[6-(difluoromethyl)-5-methoxycarbonyl-4-(2-methylpropyl)-2-(trifluoromethyl)-3-pyridinyl]sulfanylcarbonyl]-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylate is COC(=O)c1c(C(F)F)nc(C(F)(F)F)c(SC(=O)c2c(C(F)(F)F)nc(C(F)F)c(C(=O)OC)c2CC(C)C)c1CC(C)C.

What is the InChIKey of methyl 2-(difluoromethyl)-5-[[6-(difluoromethyl)-5-methoxycarbonyl-4-(2-methylpropyl)-2-(trifluoromethyl)-3-pyridinyl]sulfanylcarbonyl]-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylate?

The InChIKey is YGMHUWYIZSXIRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F10N2O5S/c1-9(2)7-11-13(23(40)43-5)16(21(28)29)38-19(26(32,33)34)15(11)25(42)45-18-12(8-10(3)4)14(24(41)44-6)17(22(30)31)39-20(18)27(35,36)37/h9-10,21-22H,7-8H2,1-6H3.

What are the key properties of methyl 2-(difluoromethyl)-5-[[6-(difluoromethyl)-5-methoxycarbonyl-4-(2-methylpropyl)-2-(trifluoromethyl)-3-pyridinyl]sulfanylcarbonyl]-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylate?

methyl 2-(difluoromethyl)-5-[[6-(difluoromethyl)-5-methoxycarbonyl-4-(2-methylpropyl)-2-(trifluoromethyl)-3-pyridinyl]sulfanylcarbonyl]-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylate has a molecular weight of 680.56 g/mol, XLogP of 8.29, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-(difluoromethyl)-5-[[6-(difluoromethyl)-5-methoxycarbonyl-4-(2-methylpropyl)-2-(trifluoromethyl)-3-pyridinyl]sulfanylcarbonyl]-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylate is sourced from PubChem (CID 22668788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).