4-[(1S)-1-[[4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-5-yl]methyl-(2-oxopropyl)amino]ethyl]benzoic acid

C26H27FN4O4 — CID 71123259

IUPAC4-[(1S)-1-[[4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-5-yl]methyl-(2-oxopropyl)amino]ethyl]benzoic acid
SMILESCC(=O)CN(Cc1cncnc1C(=O)NCc1ccc(F)c(C)c1)[C@@H](C)c1ccc(C(=O)O)cc1
InChIInChI=1S/C26H27FN4O4/c1-16-10-19(4-9-23(16)27)11-29-25(33)24-22(12-28-15-30-24)14-31(13-17(2)32)18(3)20-5-7-21(8-6-20)26(34)35/h4-10,12,15,18H,11,13-14H2,1-3H3,(H,29,33)(H,34,35)/t18-/m0/s1
InChIKeyWSRFUZQTQGLMPU-SFHVURJKSA-N
MW478.52 g/mol
LogP3.70
Rot. Bonds10

About 4-[(1S)-1-[[4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-5-yl]methyl-(2-oxopropyl)amino]ethyl]benzoic acid

4-[(1S)-1-[[4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-5-yl]methyl-(2-oxopropyl)amino]ethyl]benzoic acid (PubChem CID 71123259) has the molecular formula C26H27FN4O4 and a molecular weight of 478.52 g/mol. Its IUPAC name is 4-[(1S)-1-[[4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-5-yl]methyl-(2-oxopropyl)amino]ethyl]benzoic acid.

Molecular Properties

Compound Name4-[(1S)-1-[[4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-5-yl]methyl-(2-oxopropyl)amino]ethyl]benzoic acid
PubChem CID71123259
Molecular FormulaC26H27FN4O4
Molecular Weight478.52 g/mol
Exact Mass478.20
IUPAC Name4-[(1S)-1-[[4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-5-yl]methyl-(2-oxopropyl)amino]ethyl]benzoic acid
SMILESCC(=O)CN(Cc1cncnc1C(=O)NCc1ccc(F)c(C)c1)[C@@H](C)c1ccc(C(=O)O)cc1
InChIInChI=1S/C26H27FN4O4/c1-16-10-19(4-9-23(16)27)11-29-25(33)24-22(12-28-15-30-24)14-31(13-17(2)32)18(3)20-5-7-21(8-6-20)26(34)35/h4-10,12,15,18H,11,13-14H2,1-3H3,(H,29,33)(H,34,35)/t18-/m0/s1
InChIKeyWSRFUZQTQGLMPU-SFHVURJKSA-N
XLogP3.70
TPSA112.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.52
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-[[4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-5-yl]methyl-(2-oxopropyl)amino]ethyl]benzoic acid?
The IUPAC name of 4-[(1S)-1-[[4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-5-yl]methyl-(2-oxopropyl)amino]ethyl]benzoic acid (CID 71123259) is 4-[(1S)-1-[[4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-5-yl]methyl-(2-oxopropyl)amino]ethyl]benzoic acid.
What is the SMILES notation for 4-[(1S)-1-[[4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-5-yl]methyl-(2-oxopropyl)amino]ethyl]benzoic acid?
The canonical SMILES for 4-[(1S)-1-[[4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-5-yl]methyl-(2-oxopropyl)amino]ethyl]benzoic acid is CC(=O)CN(Cc1cncnc1C(=O)NCc1ccc(F)c(C)c1)[C@@H](C)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[(1S)-1-[[4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-5-yl]methyl-(2-oxopropyl)amino]ethyl]benzoic acid?
The InChIKey is WSRFUZQTQGLMPU-SFHVURJKSA-N. The full InChI is InChI=1S/C26H27FN4O4/c1-16-10-19(4-9-23(16)27)11-29-25(33)24-22(12-28-15-30-24)14-31(13-17(2)32)18(3)20-5-7-21(8-6-20)26(34)35/h4-10,12,15,18H,11,13-14H2,1-3H3,(H,29,33)(H,34,35)/t18-/m0/s1.
What are the key properties of 4-[(1S)-1-[[4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-5-yl]methyl-(2-oxopropyl)amino]ethyl]benzoic acid?
4-[(1S)-1-[[4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-5-yl]methyl-(2-oxopropyl)amino]ethyl]benzoic acid has a molecular weight of 478.52 g/mol, XLogP of 3.70, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S)-1-[[4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-5-yl]methyl-(2-oxopropyl)amino]ethyl]benzoic acid is sourced from PubChem (CID 71123259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).