2-fluoro-N-[1-(4-fluorophenyl)-3-(hydroxymethyl)pyrazol-5-yl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide

C22H14F5N5O2 — CID 118394319

IUPAC2-fluoro-N-[1-(4-fluorophenyl)-3-(hydroxymethyl)pyrazol-5-yl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide
SMILESO=C(Nc1cc(CO)nn1-c1ccc(F)cc1)c1cc(-c2ncccn2)c(C(F)(F)F)cc1F
InChIInChI=1S/C22H14F5N5O2/c23-12-2-4-14(5-3-12)32-19(8-13(11-33)31-32)30-21(34)16-9-15(20-28-6-1-7-29-20)17(10-18(16)24)22(25,26)27/h1-10,33H,11H2,(H,30,34)
InChIKeyZKJRKHZVZUCMIZ-UHFFFAOYSA-N
MW475.38 g/mol
LogP4.37
Rot. Bonds5

About 2-fluoro-N-[1-(4-fluorophenyl)-3-(hydroxymethyl)pyrazol-5-yl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide

2-fluoro-N-[1-(4-fluorophenyl)-3-(hydroxymethyl)pyrazol-5-yl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide (PubChem CID 118394319) has the molecular formula C22H14F5N5O2 and a molecular weight of 475.38 g/mol. Its IUPAC name is 2-fluoro-N-[1-(4-fluorophenyl)-3-(hydroxymethyl)pyrazol-5-yl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name2-fluoro-N-[1-(4-fluorophenyl)-3-(hydroxymethyl)pyrazol-5-yl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide
PubChem CID118394319
Molecular FormulaC22H14F5N5O2
Molecular Weight475.38 g/mol
Exact Mass475.11
IUPAC Name2-fluoro-N-[1-(4-fluorophenyl)-3-(hydroxymethyl)pyrazol-5-yl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide
SMILESO=C(Nc1cc(CO)nn1-c1ccc(F)cc1)c1cc(-c2ncccn2)c(C(F)(F)F)cc1F
InChIInChI=1S/C22H14F5N5O2/c23-12-2-4-14(5-3-12)32-19(8-13(11-33)31-32)30-21(34)16-9-15(20-28-6-1-7-29-20)17(10-18(16)24)22(25,26)27/h1-10,33H,11H2,(H,30,34)
InChIKeyZKJRKHZVZUCMIZ-UHFFFAOYSA-N
XLogP4.37
TPSA92.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.38
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

US9862707, Example 33
CID 118393878
N-[6-(hydroxymethyl)-2-phenylimidazo[1,2-a]pyridin-3-yl]-3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide
CID 118408591
2-[3-[6-Amino-2-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one
CID 121468963
6-Tert-butyl-2-[4-[5-[(1,5-dimethylpyrazol-3-yl)amino]-1-methyl-6-oxo-3-pyridyl]-3-(hydroxymethyl)-2-pyridyl]-8-fluoro-phthalazin-1-one
CID 86683952
2-[3-[6-Amino-2-[(1-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one
CID 121468974
1-[3-(6-Tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-3-[[5-(trifluoromethyl)pyridin-2-yl]amino]pyrazole-4-carboxamide
CID 71008167
1-[3-(6-Tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-3-(pyridin-2-ylamino)pyrazole-4-carboxamide
CID 71008283
1-[3-(6-Tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-3-[(5-methyl-2-pyridinyl)amino]pyrazole-4-carboxamide
CID 71008510
1-[3-(6-Tert-butyl-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-3-[(5-fluoro-2-pyridinyl)amino]pyrazole-4-carboxamide
CID 71008546
1-[3-(6-Tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-3-[(5-fluoro-2-pyridinyl)amino]pyrazole-4-carboxamide
CID 71008590
N-cyclopropyl-4-[6-[(2,5-difluorophenyl)-hydroxymethyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide
CID 71735275
2-fluoro-N-(2-methyl-4-phenylpyrimidin-5-yl)-5-(1-methyl-1H-pyrazol-3-yl)-4-(trifluoromethyl)benzamide
CID 118392508

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[1-(4-fluorophenyl)-3-(hydroxymethyl)pyrazol-5-yl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide?
The IUPAC name of 2-fluoro-N-[1-(4-fluorophenyl)-3-(hydroxymethyl)pyrazol-5-yl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide (CID 118394319) is 2-fluoro-N-[1-(4-fluorophenyl)-3-(hydroxymethyl)pyrazol-5-yl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide.
What is the SMILES notation for 2-fluoro-N-[1-(4-fluorophenyl)-3-(hydroxymethyl)pyrazol-5-yl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide?
The canonical SMILES for 2-fluoro-N-[1-(4-fluorophenyl)-3-(hydroxymethyl)pyrazol-5-yl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide is O=C(Nc1cc(CO)nn1-c1ccc(F)cc1)c1cc(-c2ncccn2)c(C(F)(F)F)cc1F.
What is the InChIKey of 2-fluoro-N-[1-(4-fluorophenyl)-3-(hydroxymethyl)pyrazol-5-yl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide?
The InChIKey is ZKJRKHZVZUCMIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14F5N5O2/c23-12-2-4-14(5-3-12)32-19(8-13(11-33)31-32)30-21(34)16-9-15(20-28-6-1-7-29-20)17(10-18(16)24)22(25,26)27/h1-10,33H,11H2,(H,30,34).
What are the key properties of 2-fluoro-N-[1-(4-fluorophenyl)-3-(hydroxymethyl)pyrazol-5-yl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide?
2-fluoro-N-[1-(4-fluorophenyl)-3-(hydroxymethyl)pyrazol-5-yl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide has a molecular weight of 475.38 g/mol, XLogP of 4.37, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[1-(4-fluorophenyl)-3-(hydroxymethyl)pyrazol-5-yl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 118394319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).