(E)-2-[2-(2,6-difluorophenyl)-2-oxoethyl]-5-[4-[methyl(pyrimidin-2-yl)amino]phenyl]pent-4-enoic acid

C24H21F2N3O3 — CID 161369876

IUPAC(E)-2-[2-(2,6-difluorophenyl)-2-oxoethyl]-5-[4-[methyl(pyrimidin-2-yl)amino]phenyl]pent-4-enoic acid
SMILESCN(c1ccc(/C=C/CC(CC(=O)c2c(F)cccc2F)C(=O)O)cc1)c1ncccn1
InChIInChI=1S/C24H21F2N3O3/c1-29(24-27-13-4-14-28-24)18-11-9-16(10-12-18)5-2-6-17(23(31)32)15-21(30)22-19(25)7-3-8-20(22)26/h2-5,7-14,17H,6,15H2,1H3,(H,31,32)/b5-2+
InChIKeyVQHYGBACWZHYTB-GORDUTHDSA-N
MW437.45 g/mol
LogP4.90
Rot. Bonds9

About (E)-2-[2-(2,6-difluorophenyl)-2-oxoethyl]-5-[4-[methyl(pyrimidin-2-yl)amino]phenyl]pent-4-enoic acid

(E)-2-[2-(2,6-difluorophenyl)-2-oxoethyl]-5-[4-[methyl(pyrimidin-2-yl)amino]phenyl]pent-4-enoic acid (PubChem CID 161369876) has the molecular formula C24H21F2N3O3 and a molecular weight of 437.45 g/mol. Its IUPAC name is (E)-2-[2-(2,6-difluorophenyl)-2-oxoethyl]-5-[4-[methyl(pyrimidin-2-yl)amino]phenyl]pent-4-enoic acid.

Molecular Properties

Compound Name(E)-2-[2-(2,6-difluorophenyl)-2-oxoethyl]-5-[4-[methyl(pyrimidin-2-yl)amino]phenyl]pent-4-enoic acid
PubChem CID161369876
Molecular FormulaC24H21F2N3O3
Molecular Weight437.45 g/mol
Exact Mass437.16
IUPAC Name(E)-2-[2-(2,6-difluorophenyl)-2-oxoethyl]-5-[4-[methyl(pyrimidin-2-yl)amino]phenyl]pent-4-enoic acid
SMILESCN(c1ccc(/C=C/CC(CC(=O)c2c(F)cccc2F)C(=O)O)cc1)c1ncccn1
InChIInChI=1S/C24H21F2N3O3/c1-29(24-27-13-4-14-28-24)18-11-9-16(10-12-18)5-2-6-17(23(31)32)15-21(30)22-19(25)7-3-8-20(22)26/h2-5,7-14,17H,6,15H2,1H3,(H,31,32)/b5-2+
InChIKeyVQHYGBACWZHYTB-GORDUTHDSA-N
XLogP4.90
TPSA83.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.45
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (E)-2-[2-(2,6-difluorophenyl)-2-oxoethyl]-5-[4-[methyl(pyrimidin-2-yl)amino]phenyl]pent-4-enoic acid?
The IUPAC name of (E)-2-[2-(2,6-difluorophenyl)-2-oxoethyl]-5-[4-[methyl(pyrimidin-2-yl)amino]phenyl]pent-4-enoic acid (CID 161369876) is (E)-2-[2-(2,6-difluorophenyl)-2-oxoethyl]-5-[4-[methyl(pyrimidin-2-yl)amino]phenyl]pent-4-enoic acid.
What is the SMILES notation for (E)-2-[2-(2,6-difluorophenyl)-2-oxoethyl]-5-[4-[methyl(pyrimidin-2-yl)amino]phenyl]pent-4-enoic acid?
The canonical SMILES for (E)-2-[2-(2,6-difluorophenyl)-2-oxoethyl]-5-[4-[methyl(pyrimidin-2-yl)amino]phenyl]pent-4-enoic acid is CN(c1ccc(/C=C/CC(CC(=O)c2c(F)cccc2F)C(=O)O)cc1)c1ncccn1.
What is the InChIKey of (E)-2-[2-(2,6-difluorophenyl)-2-oxoethyl]-5-[4-[methyl(pyrimidin-2-yl)amino]phenyl]pent-4-enoic acid?
The InChIKey is VQHYGBACWZHYTB-GORDUTHDSA-N. The full InChI is InChI=1S/C24H21F2N3O3/c1-29(24-27-13-4-14-28-24)18-11-9-16(10-12-18)5-2-6-17(23(31)32)15-21(30)22-19(25)7-3-8-20(22)26/h2-5,7-14,17H,6,15H2,1H3,(H,31,32)/b5-2+.
What are the key properties of (E)-2-[2-(2,6-difluorophenyl)-2-oxoethyl]-5-[4-[methyl(pyrimidin-2-yl)amino]phenyl]pent-4-enoic acid?
(E)-2-[2-(2,6-difluorophenyl)-2-oxoethyl]-5-[4-[methyl(pyrimidin-2-yl)amino]phenyl]pent-4-enoic acid has a molecular weight of 437.45 g/mol, XLogP of 4.90, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[2-(2,6-difluorophenyl)-2-oxoethyl]-5-[4-[methyl(pyrimidin-2-yl)amino]phenyl]pent-4-enoic acid is sourced from PubChem (CID 161369876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).