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

C26H15F5N2O3S — CID 67389205

IUPAC2-[4-[5-[5-cyano-1-[(2,4-difluorophenyl)methyl]-6-oxo-4-(trifluoromethyl)-2-pyridinyl]thiophen-3-yl]phenyl]acetic acid
SMILESN#Cc1c(C(F)(F)F)cc(-c2cc(-c3ccc(CC(=O)O)cc3)cs2)n(Cc2ccc(F)cc2F)c1=O
InChIInChI=1S/C26H15F5N2O3S/c27-18-6-5-16(21(28)9-18)12-33-22(10-20(26(29,30)31)19(11-32)25(33)36)23-8-17(13-37-23)15-3-1-14(2-4-15)7-24(34)35/h1-6,8-10,13H,7,12H2,(H,34,35)
InChIKeyYBMVWUBEIOUAIZ-UHFFFAOYSA-N
MW530.47 g/mol
LogP6.09
Rot. Bonds6

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

2-[4-[5-[5-cyano-1-[(2,4-difluorophenyl)methyl]-6-oxo-4-(trifluoromethyl)-2-pyridinyl]thiophen-3-yl]phenyl]acetic acid (PubChem CID 67389205) has the molecular formula C26H15F5N2O3S and a molecular weight of 530.47 g/mol. Its IUPAC name is 2-[4-[5-[5-cyano-1-[(2,4-difluorophenyl)methyl]-6-oxo-4-(trifluoromethyl)-2-pyridinyl]thiophen-3-yl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[5-[5-cyano-1-[(2,4-difluorophenyl)methyl]-6-oxo-4-(trifluoromethyl)-2-pyridinyl]thiophen-3-yl]phenyl]acetic acid
PubChem CID67389205
Molecular FormulaC26H15F5N2O3S
Molecular Weight530.47 g/mol
Exact Mass530.07
IUPAC Name2-[4-[5-[5-cyano-1-[(2,4-difluorophenyl)methyl]-6-oxo-4-(trifluoromethyl)-2-pyridinyl]thiophen-3-yl]phenyl]acetic acid
SMILESN#Cc1c(C(F)(F)F)cc(-c2cc(-c3ccc(CC(=O)O)cc3)cs2)n(Cc2ccc(F)cc2F)c1=O
InChIInChI=1S/C26H15F5N2O3S/c27-18-6-5-16(21(28)9-18)12-33-22(10-20(26(29,30)31)19(11-32)25(33)36)23-8-17(13-37-23)15-3-1-14(2-4-15)7-24(34)35/h1-6,8-10,13H,7,12H2,(H,34,35)
InChIKeyYBMVWUBEIOUAIZ-UHFFFAOYSA-N
XLogP6.09
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.47
LogP ≤ 56.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-[5-cyano-1-[(2,4-difluorophenyl)methyl]-6-oxo-4-(trifluoromethyl)-2-pyridinyl]thiophen-3-yl]phenyl]acetic acid?
The IUPAC name of 2-[4-[5-[5-cyano-1-[(2,4-difluorophenyl)methyl]-6-oxo-4-(trifluoromethyl)-2-pyridinyl]thiophen-3-yl]phenyl]acetic acid (CID 67389205) is 2-[4-[5-[5-cyano-1-[(2,4-difluorophenyl)methyl]-6-oxo-4-(trifluoromethyl)-2-pyridinyl]thiophen-3-yl]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[5-[5-cyano-1-[(2,4-difluorophenyl)methyl]-6-oxo-4-(trifluoromethyl)-2-pyridinyl]thiophen-3-yl]phenyl]acetic acid?
The canonical SMILES for 2-[4-[5-[5-cyano-1-[(2,4-difluorophenyl)methyl]-6-oxo-4-(trifluoromethyl)-2-pyridinyl]thiophen-3-yl]phenyl]acetic acid is N#Cc1c(C(F)(F)F)cc(-c2cc(-c3ccc(CC(=O)O)cc3)cs2)n(Cc2ccc(F)cc2F)c1=O.
What is the InChIKey of 2-[4-[5-[5-cyano-1-[(2,4-difluorophenyl)methyl]-6-oxo-4-(trifluoromethyl)-2-pyridinyl]thiophen-3-yl]phenyl]acetic acid?
The InChIKey is YBMVWUBEIOUAIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H15F5N2O3S/c27-18-6-5-16(21(28)9-18)12-33-22(10-20(26(29,30)31)19(11-32)25(33)36)23-8-17(13-37-23)15-3-1-14(2-4-15)7-24(34)35/h1-6,8-10,13H,7,12H2,(H,34,35).
What are the key properties of 2-[4-[5-[5-cyano-1-[(2,4-difluorophenyl)methyl]-6-oxo-4-(trifluoromethyl)-2-pyridinyl]thiophen-3-yl]phenyl]acetic acid?
2-[4-[5-[5-cyano-1-[(2,4-difluorophenyl)methyl]-6-oxo-4-(trifluoromethyl)-2-pyridinyl]thiophen-3-yl]phenyl]acetic acid has a molecular weight of 530.47 g/mol, XLogP of 6.09, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[5-[5-cyano-1-[(2,4-difluorophenyl)methyl]-6-oxo-4-(trifluoromethyl)-2-pyridinyl]thiophen-3-yl]phenyl]acetic acid is sourced from PubChem (CID 67389205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).