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

C29H21F5N2O4S — CID 67389019

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

2-[3-[5-[5-cyano-1-[(2,4-difluorophenyl)methyl]-6-oxo-4-(trifluoromethyl)-2-pyridinyl]thiophen-3-yl]-5-propan-2-yloxyphenyl]acetic acid (PubChem CID 67389019) has the molecular formula C29H21F5N2O4S and a molecular weight of 588.55 g/mol. Its IUPAC name is 2-[3-[5-[5-cyano-1-[(2,4-difluorophenyl)methyl]-6-oxo-4-(trifluoromethyl)-2-pyridinyl]thiophen-3-yl]-5-propan-2-yloxyphenyl]acetic acid.

Molecular Properties

• Compound Name: 2-[3-[5-[5-cyano-1-[(2,4-difluorophenyl)methyl]-6-oxo-4-(trifluoromethyl)-2-pyridinyl]thiophen-3-yl]-5-propan-2-yloxyphenyl]acetic acid
• PubChem CID: 67389019
• Molecular Formula: C29H21F5N2O4S
• Molecular Weight: 588.55 g/mol
• Exact Mass: 588.11
• IUPAC Name: 2-[3-[5-[5-cyano-1-[(2,4-difluorophenyl)methyl]-6-oxo-4-(trifluoromethyl)-2-pyridinyl]thiophen-3-yl]-5-propan-2-yloxyphenyl]acetic acid
• SMILES: CC(C)Oc1cc(CC(=O)O)cc(-c2csc(-c3cc(C(F)(F)F)c(C#N)c(=O)n3Cc3ccc(F)cc3F)c2)c1
• InChI: InChI=1S/C29H21F5N2O4S/c1-15(2)40-21-6-16(7-27(37)38)5-18(8-21)19-9-26(41-14-19)25-11-23(29(32,33)34)22(12-35)28(39)36(25)13-17-3-4-20(30)10-24(17)31/h3-6,8-11,14-15H,7,13H2,1-2H3,(H,37,38)
• InChIKey: HDCJYVMKJUDTEL-UHFFFAOYSA-N
• XLogP: 6.88
• TPSA: 92.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.55
LogP ≤ 5	6.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-[3-[5-[5-cyano-1-[(2,4-difluorophenyl)methyl]-6-oxo-4-(trifluoromethyl)-2-pyridinyl]thiophen-3-yl]-5-propan-2-yloxyphenyl]acetic acid (CID 67389019) is 2-[3-[5-[5-cyano-1-[(2,4-difluorophenyl)methyl]-6-oxo-4-(trifluoromethyl)-2-pyridinyl]thiophen-3-yl]-5-propan-2-yloxyphenyl]acetic acid.

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

The canonical SMILES for 2-[3-[5-[5-cyano-1-[(2,4-difluorophenyl)methyl]-6-oxo-4-(trifluoromethyl)-2-pyridinyl]thiophen-3-yl]-5-propan-2-yloxyphenyl]acetic acid is CC(C)Oc1cc(CC(=O)O)cc(-c2csc(-c3cc(C(F)(F)F)c(C#N)c(=O)n3Cc3ccc(F)cc3F)c2)c1.

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

The InChIKey is HDCJYVMKJUDTEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21F5N2O4S/c1-15(2)40-21-6-16(7-27(37)38)5-18(8-21)19-9-26(41-14-19)25-11-23(29(32,33)34)22(12-35)28(39)36(25)13-17-3-4-20(30)10-24(17)31/h3-6,8-11,14-15H,7,13H2,1-2H3,(H,37,38).

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

2-[3-[5-[5-cyano-1-[(2,4-difluorophenyl)methyl]-6-oxo-4-(trifluoromethyl)-2-pyridinyl]thiophen-3-yl]-5-propan-2-yloxyphenyl]acetic acid has a molecular weight of 588.55 g/mol, XLogP of 6.88, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[5-[5-cyano-1-[(2,4-difluorophenyl)methyl]-6-oxo-4-(trifluoromethyl)-2-pyridinyl]thiophen-3-yl]-5-propan-2-yloxyphenyl]acetic acid is sourced from PubChem (CID 67389019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).