methyl 3-[5-[5-cyano-1-[(2,4-difluorophenyl)methyl]-6-oxo-4-(trifluoromethyl)-2-pyridinyl]thiophen-2-yl]-5-propan-2-ylbenzoate

C29H21F5N2O3S — CID 59726296

About methyl 3-[5-[5-cyano-1-[(2,4-difluorophenyl)methyl]-6-oxo-4-(trifluoromethyl)-2-pyridinyl]thiophen-2-yl]-5-propan-2-ylbenzoate

methyl 3-[5-[5-cyano-1-[(2,4-difluorophenyl)methyl]-6-oxo-4-(trifluoromethyl)-2-pyridinyl]thiophen-2-yl]-5-propan-2-ylbenzoate (PubChem CID 59726296) has the molecular formula C29H21F5N2O3S and a molecular weight of 572.56 g/mol. Its IUPAC name is methyl 3-[5-[5-cyano-1-[(2,4-difluorophenyl)methyl]-6-oxo-4-(trifluoromethyl)-2-pyridinyl]thiophen-2-yl]-5-propan-2-ylbenzoate.

Molecular Properties

• Compound Name: methyl 3-[5-[5-cyano-1-[(2,4-difluorophenyl)methyl]-6-oxo-4-(trifluoromethyl)-2-pyridinyl]thiophen-2-yl]-5-propan-2-ylbenzoate
• PubChem CID: 59726296
• Molecular Formula: C29H21F5N2O3S
• Molecular Weight: 572.56 g/mol
• Exact Mass: 572.12
• IUPAC Name: methyl 3-[5-[5-cyano-1-[(2,4-difluorophenyl)methyl]-6-oxo-4-(trifluoromethyl)-2-pyridinyl]thiophen-2-yl]-5-propan-2-ylbenzoate
• SMILES: COC(=O)c1cc(-c2ccc(-c3cc(C(F)(F)F)c(C#N)c(=O)n3Cc3ccc(F)cc3F)s2)cc(C(C)C)c1
• InChI: InChI=1S/C29H21F5N2O3S/c1-15(2)17-8-18(10-19(9-17)28(38)39-3)25-6-7-26(40-25)24-12-22(29(32,33)34)21(13-35)27(37)36(24)14-16-4-5-20(30)11-23(16)31/h4-12,15H,14H2,1-3H3
• InChIKey: UGNVNHBZZUSZKQ-UHFFFAOYSA-N
• XLogP: 7.37
• TPSA: 72.09 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.56
LogP ≤ 5	7.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl 3-[5-[5-cyano-1-[(2,4-difluorophenyl)methyl]-6-oxo-4-(trifluoromethyl)-2-pyridinyl]thiophen-2-yl]-5-propan-2-ylbenzoate?

The IUPAC name of methyl 3-[5-[5-cyano-1-[(2,4-difluorophenyl)methyl]-6-oxo-4-(trifluoromethyl)-2-pyridinyl]thiophen-2-yl]-5-propan-2-ylbenzoate (CID 59726296) is methyl 3-[5-[5-cyano-1-[(2,4-difluorophenyl)methyl]-6-oxo-4-(trifluoromethyl)-2-pyridinyl]thiophen-2-yl]-5-propan-2-ylbenzoate.

What is the SMILES notation for methyl 3-[5-[5-cyano-1-[(2,4-difluorophenyl)methyl]-6-oxo-4-(trifluoromethyl)-2-pyridinyl]thiophen-2-yl]-5-propan-2-ylbenzoate?

The canonical SMILES for methyl 3-[5-[5-cyano-1-[(2,4-difluorophenyl)methyl]-6-oxo-4-(trifluoromethyl)-2-pyridinyl]thiophen-2-yl]-5-propan-2-ylbenzoate is COC(=O)c1cc(-c2ccc(-c3cc(C(F)(F)F)c(C#N)c(=O)n3Cc3ccc(F)cc3F)s2)cc(C(C)C)c1.

What is the InChIKey of methyl 3-[5-[5-cyano-1-[(2,4-difluorophenyl)methyl]-6-oxo-4-(trifluoromethyl)-2-pyridinyl]thiophen-2-yl]-5-propan-2-ylbenzoate?

The InChIKey is UGNVNHBZZUSZKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21F5N2O3S/c1-15(2)17-8-18(10-19(9-17)28(38)39-3)25-6-7-26(40-25)24-12-22(29(32,33)34)21(13-35)27(37)36(24)14-16-4-5-20(30)11-23(16)31/h4-12,15H,14H2,1-3H3.

What are the key properties of methyl 3-[5-[5-cyano-1-[(2,4-difluorophenyl)methyl]-6-oxo-4-(trifluoromethyl)-2-pyridinyl]thiophen-2-yl]-5-propan-2-ylbenzoate?

methyl 3-[5-[5-cyano-1-[(2,4-difluorophenyl)methyl]-6-oxo-4-(trifluoromethyl)-2-pyridinyl]thiophen-2-yl]-5-propan-2-ylbenzoate has a molecular weight of 572.56 g/mol, XLogP of 7.37, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[5-[5-cyano-1-[(2,4-difluorophenyl)methyl]-6-oxo-4-(trifluoromethyl)-2-pyridinyl]thiophen-2-yl]-5-propan-2-ylbenzoate is sourced from PubChem (CID 59726296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).