2-amino-5-(4-fluoro-3-pyrimidin-5-ylphenyl)-3-methyl-5-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]imidazol-4-one

C19H15F4N7O — CID 15950085

IUPAC2-amino-5-(4-fluoro-3-pyrimidin-5-ylphenyl)-3-methyl-5-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]imidazol-4-one
SMILESCN1C(=O)C(c2ccc(F)c(-c3cncnc3)c2)(c2cnn(CC(F)(F)F)c2)N=C1N
InChIInChI=1S/C19H15F4N7O/c1-29-16(31)19(28-17(29)24,13-7-27-30(8-13)9-18(21,22)23)12-2-3-15(20)14(4-12)11-5-25-10-26-6-11/h2-8,10H,9H2,1H3,(H2,24,28)
InChIKeyFCWFCMGXLUBIQD-UHFFFAOYSA-N
MW433.37 g/mol
LogP2.07
Rot. Bonds4

About 2-amino-5-(4-fluoro-3-pyrimidin-5-ylphenyl)-3-methyl-5-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]imidazol-4-one

2-amino-5-(4-fluoro-3-pyrimidin-5-ylphenyl)-3-methyl-5-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]imidazol-4-one (PubChem CID 15950085) has the molecular formula C19H15F4N7O and a molecular weight of 433.37 g/mol. Its IUPAC name is 2-amino-5-(4-fluoro-3-pyrimidin-5-ylphenyl)-3-methyl-5-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]imidazol-4-one.

Molecular Properties

Compound Name2-amino-5-(4-fluoro-3-pyrimidin-5-ylphenyl)-3-methyl-5-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]imidazol-4-one
PubChem CID15950085
Molecular FormulaC19H15F4N7O
Molecular Weight433.37 g/mol
Exact Mass433.13
IUPAC Name2-amino-5-(4-fluoro-3-pyrimidin-5-ylphenyl)-3-methyl-5-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]imidazol-4-one
SMILESCN1C(=O)C(c2ccc(F)c(-c3cncnc3)c2)(c2cnn(CC(F)(F)F)c2)N=C1N
InChIInChI=1S/C19H15F4N7O/c1-29-16(31)19(28-17(29)24,13-7-27-30(8-13)9-18(21,22)23)12-2-3-15(20)14(4-12)11-5-25-10-26-6-11/h2-8,10H,9H2,1H3,(H2,24,28)
InChIKeyFCWFCMGXLUBIQD-UHFFFAOYSA-N
XLogP2.07
TPSA102.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.37
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-amino-5-(4-fluoro-3-pyrimidin-5-ylphenyl)-3-methyl-5-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]imidazol-4-one?
The IUPAC name of 2-amino-5-(4-fluoro-3-pyrimidin-5-ylphenyl)-3-methyl-5-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]imidazol-4-one (CID 15950085) is 2-amino-5-(4-fluoro-3-pyrimidin-5-ylphenyl)-3-methyl-5-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]imidazol-4-one.
What is the SMILES notation for 2-amino-5-(4-fluoro-3-pyrimidin-5-ylphenyl)-3-methyl-5-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]imidazol-4-one?
The canonical SMILES for 2-amino-5-(4-fluoro-3-pyrimidin-5-ylphenyl)-3-methyl-5-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]imidazol-4-one is CN1C(=O)C(c2ccc(F)c(-c3cncnc3)c2)(c2cnn(CC(F)(F)F)c2)N=C1N.
What is the InChIKey of 2-amino-5-(4-fluoro-3-pyrimidin-5-ylphenyl)-3-methyl-5-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]imidazol-4-one?
The InChIKey is FCWFCMGXLUBIQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F4N7O/c1-29-16(31)19(28-17(29)24,13-7-27-30(8-13)9-18(21,22)23)12-2-3-15(20)14(4-12)11-5-25-10-26-6-11/h2-8,10H,9H2,1H3,(H2,24,28).
What are the key properties of 2-amino-5-(4-fluoro-3-pyrimidin-5-ylphenyl)-3-methyl-5-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]imidazol-4-one?
2-amino-5-(4-fluoro-3-pyrimidin-5-ylphenyl)-3-methyl-5-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]imidazol-4-one has a molecular weight of 433.37 g/mol, XLogP of 2.07, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-(4-fluoro-3-pyrimidin-5-ylphenyl)-3-methyl-5-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]imidazol-4-one is sourced from PubChem (CID 15950085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).