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

C26H22F2N4O3 — CID 161008679

IUPAC(E)-5-[4-[2-cyanoethyl(pyrimidin-2-yl)amino]phenyl]-2-[2-(2,6-difluorophenyl)-2-oxoethyl]pent-4-enoic acid
SMILESN#CCCN(c1ccc(/C=C/CC(CC(=O)c2c(F)cccc2F)C(=O)O)cc1)c1ncccn1
InChIInChI=1S/C26H22F2N4O3/c27-21-7-2-8-22(28)24(21)23(33)17-19(25(34)35)6-1-5-18-9-11-20(12-10-18)32(16-3-13-29)26-30-14-4-15-31-26/h1-2,4-5,7-12,14-15,19H,3,6,16-17H2,(H,34,35)/b5-1+
InChIKeyTWVPCXKIBAEHTE-ORCRQEGFSA-N
MW476.48 g/mol
LogP5.18
Rot. Bonds11

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

(E)-5-[4-[2-cyanoethyl(pyrimidin-2-yl)amino]phenyl]-2-[2-(2,6-difluorophenyl)-2-oxoethyl]pent-4-enoic acid (PubChem CID 161008679) has the molecular formula C26H22F2N4O3 and a molecular weight of 476.48 g/mol. Its IUPAC name is (E)-5-[4-[2-cyanoethyl(pyrimidin-2-yl)amino]phenyl]-2-[2-(2,6-difluorophenyl)-2-oxoethyl]pent-4-enoic acid.

Molecular Properties

Compound Name(E)-5-[4-[2-cyanoethyl(pyrimidin-2-yl)amino]phenyl]-2-[2-(2,6-difluorophenyl)-2-oxoethyl]pent-4-enoic acid
PubChem CID161008679
Molecular FormulaC26H22F2N4O3
Molecular Weight476.48 g/mol
Exact Mass476.17
IUPAC Name(E)-5-[4-[2-cyanoethyl(pyrimidin-2-yl)amino]phenyl]-2-[2-(2,6-difluorophenyl)-2-oxoethyl]pent-4-enoic acid
SMILESN#CCCN(c1ccc(/C=C/CC(CC(=O)c2c(F)cccc2F)C(=O)O)cc1)c1ncccn1
InChIInChI=1S/C26H22F2N4O3/c27-21-7-2-8-22(28)24(21)23(33)17-19(25(34)35)6-1-5-18-9-11-20(12-10-18)32(16-3-13-29)26-30-14-4-15-31-26/h1-2,4-5,7-12,14-15,19H,3,6,16-17H2,(H,34,35)/b5-1+
InChIKeyTWVPCXKIBAEHTE-ORCRQEGFSA-N
XLogP5.18
TPSA107.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.48
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (E)-5-[4-[2-cyanoethyl(pyrimidin-2-yl)amino]phenyl]-2-[2-(2,6-difluorophenyl)-2-oxoethyl]pent-4-enoic acid?
The IUPAC name of (E)-5-[4-[2-cyanoethyl(pyrimidin-2-yl)amino]phenyl]-2-[2-(2,6-difluorophenyl)-2-oxoethyl]pent-4-enoic acid (CID 161008679) is (E)-5-[4-[2-cyanoethyl(pyrimidin-2-yl)amino]phenyl]-2-[2-(2,6-difluorophenyl)-2-oxoethyl]pent-4-enoic acid.
What is the SMILES notation for (E)-5-[4-[2-cyanoethyl(pyrimidin-2-yl)amino]phenyl]-2-[2-(2,6-difluorophenyl)-2-oxoethyl]pent-4-enoic acid?
The canonical SMILES for (E)-5-[4-[2-cyanoethyl(pyrimidin-2-yl)amino]phenyl]-2-[2-(2,6-difluorophenyl)-2-oxoethyl]pent-4-enoic acid is N#CCCN(c1ccc(/C=C/CC(CC(=O)c2c(F)cccc2F)C(=O)O)cc1)c1ncccn1.
What is the InChIKey of (E)-5-[4-[2-cyanoethyl(pyrimidin-2-yl)amino]phenyl]-2-[2-(2,6-difluorophenyl)-2-oxoethyl]pent-4-enoic acid?
The InChIKey is TWVPCXKIBAEHTE-ORCRQEGFSA-N. The full InChI is InChI=1S/C26H22F2N4O3/c27-21-7-2-8-22(28)24(21)23(33)17-19(25(34)35)6-1-5-18-9-11-20(12-10-18)32(16-3-13-29)26-30-14-4-15-31-26/h1-2,4-5,7-12,14-15,19H,3,6,16-17H2,(H,34,35)/b5-1+.
What are the key properties of (E)-5-[4-[2-cyanoethyl(pyrimidin-2-yl)amino]phenyl]-2-[2-(2,6-difluorophenyl)-2-oxoethyl]pent-4-enoic acid?
(E)-5-[4-[2-cyanoethyl(pyrimidin-2-yl)amino]phenyl]-2-[2-(2,6-difluorophenyl)-2-oxoethyl]pent-4-enoic acid has a molecular weight of 476.48 g/mol, XLogP of 5.18, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5-[4-[2-cyanoethyl(pyrimidin-2-yl)amino]phenyl]-2-[2-(2,6-difluorophenyl)-2-oxoethyl]pent-4-enoic acid is sourced from PubChem (CID 161008679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).