2-[2-chloro-4-[5-[5-cyano-1-[(2,4-difluorophenyl)methyl]-6-oxo-4-(trifluoromethyl)-2-pyridinyl]thiophen-2-yl]phenoxy]acetic acid

C26H14ClF5N2O4S — CID 59726514

About 2-[2-chloro-4-[5-[5-cyano-1-[(2,4-difluorophenyl)methyl]-6-oxo-4-(trifluoromethyl)-2-pyridinyl]thiophen-2-yl]phenoxy]acetic acid

2-[2-chloro-4-[5-[5-cyano-1-[(2,4-difluorophenyl)methyl]-6-oxo-4-(trifluoromethyl)-2-pyridinyl]thiophen-2-yl]phenoxy]acetic acid (PubChem CID 59726514) has the molecular formula C26H14ClF5N2O4S and a molecular weight of 580.92 g/mol. Its IUPAC name is 2-[2-chloro-4-[5-[5-cyano-1-[(2,4-difluorophenyl)methyl]-6-oxo-4-(trifluoromethyl)-2-pyridinyl]thiophen-2-yl]phenoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[2-chloro-4-[5-[5-cyano-1-[(2,4-difluorophenyl)methyl]-6-oxo-4-(trifluoromethyl)-2-pyridinyl]thiophen-2-yl]phenoxy]acetic acid
• PubChem CID: 59726514
• Molecular Formula: C26H14ClF5N2O4S
• Molecular Weight: 580.92 g/mol
• Exact Mass: 580.03
• IUPAC Name: 2-[2-chloro-4-[5-[5-cyano-1-[(2,4-difluorophenyl)methyl]-6-oxo-4-(trifluoromethyl)-2-pyridinyl]thiophen-2-yl]phenoxy]acetic acid
• SMILES: N#Cc1c(C(F)(F)F)cc(-c2ccc(-c3ccc(OCC(=O)O)c(Cl)c3)s2)n(Cc2ccc(F)cc2F)c1=O
• InChI: InChI=1S/C26H14ClF5N2O4S/c27-18-7-13(2-4-21(18)38-12-24(35)36)22-5-6-23(39-22)20-9-17(26(30,31)32)16(10-33)25(37)34(20)11-14-1-3-15(28)8-19(14)29/h1-9H,11-12H2,(H,35,36)
• InChIKey: CIROKLNJVVDWKE-UHFFFAOYSA-N
• XLogP: 6.58
• TPSA: 92.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.92
LogP ≤ 5	6.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-4-[5-[5-cyano-1-[(2,4-difluorophenyl)methyl]-6-oxo-4-(trifluoromethyl)-2-pyridinyl]thiophen-2-yl]phenoxy]acetic acid?

The IUPAC name of 2-[2-chloro-4-[5-[5-cyano-1-[(2,4-difluorophenyl)methyl]-6-oxo-4-(trifluoromethyl)-2-pyridinyl]thiophen-2-yl]phenoxy]acetic acid (CID 59726514) is 2-[2-chloro-4-[5-[5-cyano-1-[(2,4-difluorophenyl)methyl]-6-oxo-4-(trifluoromethyl)-2-pyridinyl]thiophen-2-yl]phenoxy]acetic acid.

What is the SMILES notation for 2-[2-chloro-4-[5-[5-cyano-1-[(2,4-difluorophenyl)methyl]-6-oxo-4-(trifluoromethyl)-2-pyridinyl]thiophen-2-yl]phenoxy]acetic acid?

The canonical SMILES for 2-[2-chloro-4-[5-[5-cyano-1-[(2,4-difluorophenyl)methyl]-6-oxo-4-(trifluoromethyl)-2-pyridinyl]thiophen-2-yl]phenoxy]acetic acid is N#Cc1c(C(F)(F)F)cc(-c2ccc(-c3ccc(OCC(=O)O)c(Cl)c3)s2)n(Cc2ccc(F)cc2F)c1=O.

What is the InChIKey of 2-[2-chloro-4-[5-[5-cyano-1-[(2,4-difluorophenyl)methyl]-6-oxo-4-(trifluoromethyl)-2-pyridinyl]thiophen-2-yl]phenoxy]acetic acid?

The InChIKey is CIROKLNJVVDWKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H14ClF5N2O4S/c27-18-7-13(2-4-21(18)38-12-24(35)36)22-5-6-23(39-22)20-9-17(26(30,31)32)16(10-33)25(37)34(20)11-14-1-3-15(28)8-19(14)29/h1-9H,11-12H2,(H,35,36).

What are the key properties of 2-[2-chloro-4-[5-[5-cyano-1-[(2,4-difluorophenyl)methyl]-6-oxo-4-(trifluoromethyl)-2-pyridinyl]thiophen-2-yl]phenoxy]acetic acid?

2-[2-chloro-4-[5-[5-cyano-1-[(2,4-difluorophenyl)methyl]-6-oxo-4-(trifluoromethyl)-2-pyridinyl]thiophen-2-yl]phenoxy]acetic acid has a molecular weight of 580.92 g/mol, XLogP of 6.58, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-chloro-4-[5-[5-cyano-1-[(2,4-difluorophenyl)methyl]-6-oxo-4-(trifluoromethyl)-2-pyridinyl]thiophen-2-yl]phenoxy]acetic acid is sourced from PubChem (CID 59726514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).