4-[2-amino-4-(4-fluoro-3-pyrimidin-5-ylphenyl)-1-methyl-5-oxoimidazol-4-yl]-1-(2,2,2-trifluoroethyl)pyrrole-2-carboxylic acid

C21H16F4N6O3 — CID 69263574

IUPAC4-[2-amino-4-(4-fluoro-3-pyrimidin-5-ylphenyl)-1-methyl-5-oxoimidazol-4-yl]-1-(2,2,2-trifluoroethyl)pyrrole-2-carboxylic acid
SMILESCN1C(=O)C(c2ccc(F)c(-c3cncnc3)c2)(c2cc(C(=O)O)n(CC(F)(F)F)c2)N=C1N
InChIInChI=1S/C21H16F4N6O3/c1-30-18(34)21(29-19(30)26,13-5-16(17(32)33)31(8-13)9-20(23,24)25)12-2-3-15(22)14(4-12)11-6-27-10-28-7-11/h2-8,10H,9H2,1H3,(H2,26,29)(H,32,33)
InChIKeyCIIFSBZKJFEJEX-UHFFFAOYSA-N
MW476.39 g/mol
LogP2.38
Rot. Bonds5

About 4-[2-amino-4-(4-fluoro-3-pyrimidin-5-ylphenyl)-1-methyl-5-oxoimidazol-4-yl]-1-(2,2,2-trifluoroethyl)pyrrole-2-carboxylic acid

4-[2-amino-4-(4-fluoro-3-pyrimidin-5-ylphenyl)-1-methyl-5-oxoimidazol-4-yl]-1-(2,2,2-trifluoroethyl)pyrrole-2-carboxylic acid (PubChem CID 69263574) has the molecular formula C21H16F4N6O3 and a molecular weight of 476.39 g/mol. Its IUPAC name is 4-[2-amino-4-(4-fluoro-3-pyrimidin-5-ylphenyl)-1-methyl-5-oxoimidazol-4-yl]-1-(2,2,2-trifluoroethyl)pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name4-[2-amino-4-(4-fluoro-3-pyrimidin-5-ylphenyl)-1-methyl-5-oxoimidazol-4-yl]-1-(2,2,2-trifluoroethyl)pyrrole-2-carboxylic acid
PubChem CID69263574
Molecular FormulaC21H16F4N6O3
Molecular Weight476.39 g/mol
Exact Mass476.12
IUPAC Name4-[2-amino-4-(4-fluoro-3-pyrimidin-5-ylphenyl)-1-methyl-5-oxoimidazol-4-yl]-1-(2,2,2-trifluoroethyl)pyrrole-2-carboxylic acid
SMILESCN1C(=O)C(c2ccc(F)c(-c3cncnc3)c2)(c2cc(C(=O)O)n(CC(F)(F)F)c2)N=C1N
InChIInChI=1S/C21H16F4N6O3/c1-30-18(34)21(29-19(30)26,13-5-16(17(32)33)31(8-13)9-20(23,24)25)12-2-3-15(22)14(4-12)11-6-27-10-28-7-11/h2-8,10H,9H2,1H3,(H2,26,29)(H,32,33)
InChIKeyCIIFSBZKJFEJEX-UHFFFAOYSA-N
XLogP2.38
TPSA126.70 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.39
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[2-amino-4-(4-fluoro-3-pyrimidin-5-ylphenyl)-1-methyl-5-oxoimidazol-4-yl]-1-(2,2,2-trifluoroethyl)pyrrole-2-carboxylic acid?
The IUPAC name of 4-[2-amino-4-(4-fluoro-3-pyrimidin-5-ylphenyl)-1-methyl-5-oxoimidazol-4-yl]-1-(2,2,2-trifluoroethyl)pyrrole-2-carboxylic acid (CID 69263574) is 4-[2-amino-4-(4-fluoro-3-pyrimidin-5-ylphenyl)-1-methyl-5-oxoimidazol-4-yl]-1-(2,2,2-trifluoroethyl)pyrrole-2-carboxylic acid.
What is the SMILES notation for 4-[2-amino-4-(4-fluoro-3-pyrimidin-5-ylphenyl)-1-methyl-5-oxoimidazol-4-yl]-1-(2,2,2-trifluoroethyl)pyrrole-2-carboxylic acid?
The canonical SMILES for 4-[2-amino-4-(4-fluoro-3-pyrimidin-5-ylphenyl)-1-methyl-5-oxoimidazol-4-yl]-1-(2,2,2-trifluoroethyl)pyrrole-2-carboxylic acid is CN1C(=O)C(c2ccc(F)c(-c3cncnc3)c2)(c2cc(C(=O)O)n(CC(F)(F)F)c2)N=C1N.
What is the InChIKey of 4-[2-amino-4-(4-fluoro-3-pyrimidin-5-ylphenyl)-1-methyl-5-oxoimidazol-4-yl]-1-(2,2,2-trifluoroethyl)pyrrole-2-carboxylic acid?
The InChIKey is CIIFSBZKJFEJEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F4N6O3/c1-30-18(34)21(29-19(30)26,13-5-16(17(32)33)31(8-13)9-20(23,24)25)12-2-3-15(22)14(4-12)11-6-27-10-28-7-11/h2-8,10H,9H2,1H3,(H2,26,29)(H,32,33).
What are the key properties of 4-[2-amino-4-(4-fluoro-3-pyrimidin-5-ylphenyl)-1-methyl-5-oxoimidazol-4-yl]-1-(2,2,2-trifluoroethyl)pyrrole-2-carboxylic acid?
4-[2-amino-4-(4-fluoro-3-pyrimidin-5-ylphenyl)-1-methyl-5-oxoimidazol-4-yl]-1-(2,2,2-trifluoroethyl)pyrrole-2-carboxylic acid has a molecular weight of 476.39 g/mol, XLogP of 2.38, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-amino-4-(4-fluoro-3-pyrimidin-5-ylphenyl)-1-methyl-5-oxoimidazol-4-yl]-1-(2,2,2-trifluoroethyl)pyrrole-2-carboxylic acid is sourced from PubChem (CID 69263574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).