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

C25H21F2N5O3 — CID 66912076

IUPAC5-[4-[2-cyanoethyl(pyrimidin-2-yl)amino]phenyl]-2-[(2,6-difluorobenzoyl)amino]pent-4-enoic acid
SMILESN#CCCN(c1ccc(C=CCC(NC(=O)c2c(F)cccc2F)C(=O)O)cc1)c1ncccn1
InChIInChI=1S/C25H21F2N5O3/c26-19-6-2-7-20(27)22(19)23(33)31-21(24(34)35)8-1-5-17-9-11-18(12-10-17)32(16-3-13-28)25-29-14-4-15-30-25/h1-2,4-7,9-12,14-15,21H,3,8,16H2,(H,31,33)(H,34,35)
InChIKeyROURFORWYSJBTD-UHFFFAOYSA-N
MW477.47 g/mol
LogP4.09
Rot. Bonds10

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

5-[4-[2-cyanoethyl(pyrimidin-2-yl)amino]phenyl]-2-[(2,6-difluorobenzoyl)amino]pent-4-enoic acid (PubChem CID 66912076) has the molecular formula C25H21F2N5O3 and a molecular weight of 477.47 g/mol. Its IUPAC name is 5-[4-[2-cyanoethyl(pyrimidin-2-yl)amino]phenyl]-2-[(2,6-difluorobenzoyl)amino]pent-4-enoic acid.

Molecular Properties

Compound Name5-[4-[2-cyanoethyl(pyrimidin-2-yl)amino]phenyl]-2-[(2,6-difluorobenzoyl)amino]pent-4-enoic acid
PubChem CID66912076
Molecular FormulaC25H21F2N5O3
Molecular Weight477.47 g/mol
Exact Mass477.16
IUPAC Name5-[4-[2-cyanoethyl(pyrimidin-2-yl)amino]phenyl]-2-[(2,6-difluorobenzoyl)amino]pent-4-enoic acid
SMILESN#CCCN(c1ccc(C=CCC(NC(=O)c2c(F)cccc2F)C(=O)O)cc1)c1ncccn1
InChIInChI=1S/C25H21F2N5O3/c26-19-6-2-7-20(27)22(19)23(33)31-21(24(34)35)8-1-5-17-9-11-18(12-10-17)32(16-3-13-28)25-29-14-4-15-30-25/h1-2,4-7,9-12,14-15,21H,3,8,16H2,(H,31,33)(H,34,35)
InChIKeyROURFORWYSJBTD-UHFFFAOYSA-N
XLogP4.09
TPSA119.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.47
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[2-cyanoethyl(pyrimidin-2-yl)amino]phenyl]-2-[(2,6-difluorobenzoyl)amino]pent-4-enoic acid?
The IUPAC name of 5-[4-[2-cyanoethyl(pyrimidin-2-yl)amino]phenyl]-2-[(2,6-difluorobenzoyl)amino]pent-4-enoic acid (CID 66912076) is 5-[4-[2-cyanoethyl(pyrimidin-2-yl)amino]phenyl]-2-[(2,6-difluorobenzoyl)amino]pent-4-enoic acid.
What is the SMILES notation for 5-[4-[2-cyanoethyl(pyrimidin-2-yl)amino]phenyl]-2-[(2,6-difluorobenzoyl)amino]pent-4-enoic acid?
The canonical SMILES for 5-[4-[2-cyanoethyl(pyrimidin-2-yl)amino]phenyl]-2-[(2,6-difluorobenzoyl)amino]pent-4-enoic acid is N#CCCN(c1ccc(C=CCC(NC(=O)c2c(F)cccc2F)C(=O)O)cc1)c1ncccn1.
What is the InChIKey of 5-[4-[2-cyanoethyl(pyrimidin-2-yl)amino]phenyl]-2-[(2,6-difluorobenzoyl)amino]pent-4-enoic acid?
The InChIKey is ROURFORWYSJBTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F2N5O3/c26-19-6-2-7-20(27)22(19)23(33)31-21(24(34)35)8-1-5-17-9-11-18(12-10-17)32(16-3-13-28)25-29-14-4-15-30-25/h1-2,4-7,9-12,14-15,21H,3,8,16H2,(H,31,33)(H,34,35).
What are the key properties of 5-[4-[2-cyanoethyl(pyrimidin-2-yl)amino]phenyl]-2-[(2,6-difluorobenzoyl)amino]pent-4-enoic acid?
5-[4-[2-cyanoethyl(pyrimidin-2-yl)amino]phenyl]-2-[(2,6-difluorobenzoyl)amino]pent-4-enoic acid has a molecular weight of 477.47 g/mol, XLogP of 4.09, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[2-cyanoethyl(pyrimidin-2-yl)amino]phenyl]-2-[(2,6-difluorobenzoyl)amino]pent-4-enoic acid is sourced from PubChem (CID 66912076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).