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

C23H16F5N5O2 — CID 118394345

IUPAC2-fluoro-N-[1-(4-fluorophenyl)-3-(1-hydroxyethyl)pyrazol-5-yl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide
SMILESCC(O)c1cc(NC(=O)c2cc(-c3ncccn3)c(C(F)(F)F)cc2F)n(-c2ccc(F)cc2)n1
InChIInChI=1S/C23H16F5N5O2/c1-12(34)19-11-20(33(32-19)14-5-3-13(24)4-6-14)31-22(35)16-9-15(21-29-7-2-8-30-21)17(10-18(16)25)23(26,27)28/h2-12,34H,1H3,(H,31,35)
InChIKeyGUBVOABFMOHEBM-UHFFFAOYSA-N
MW489.40 g/mol
LogP4.93
Rot. Bonds5

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

2-fluoro-N-[1-(4-fluorophenyl)-3-(1-hydroxyethyl)pyrazol-5-yl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide (PubChem CID 118394345) has the molecular formula C23H16F5N5O2 and a molecular weight of 489.40 g/mol. Its IUPAC name is 2-fluoro-N-[1-(4-fluorophenyl)-3-(1-hydroxyethyl)pyrazol-5-yl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name2-fluoro-N-[1-(4-fluorophenyl)-3-(1-hydroxyethyl)pyrazol-5-yl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide
PubChem CID118394345
Molecular FormulaC23H16F5N5O2
Molecular Weight489.40 g/mol
Exact Mass489.12
IUPAC Name2-fluoro-N-[1-(4-fluorophenyl)-3-(1-hydroxyethyl)pyrazol-5-yl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide
SMILESCC(O)c1cc(NC(=O)c2cc(-c3ncccn3)c(C(F)(F)F)cc2F)n(-c2ccc(F)cc2)n1
InChIInChI=1S/C23H16F5N5O2/c1-12(34)19-11-20(33(32-19)14-5-3-13(24)4-6-14)31-22(35)16-9-15(21-29-7-2-8-30-21)17(10-18(16)25)23(26,27)28/h2-12,34H,1H3,(H,31,35)
InChIKeyGUBVOABFMOHEBM-UHFFFAOYSA-N
XLogP4.93
TPSA92.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.40
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

US9862707, Example 41
CID 91933872
2-(3-{6-amino-2-[(1-methyl-1H-pyrazol-4-yl)amino]pyrimidin-4-yl}-2-(hydroxymethyl)phenyl)-6-cyclopropyl-8-fluoroisoquinolin-1 (2H)-one
CID 117948653
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
2-[3-[6-Amino-2-[(1-ethylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one
CID 145978513
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

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[1-(4-fluorophenyl)-3-(1-hydroxyethyl)pyrazol-5-yl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide?
The IUPAC name of 2-fluoro-N-[1-(4-fluorophenyl)-3-(1-hydroxyethyl)pyrazol-5-yl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide (CID 118394345) is 2-fluoro-N-[1-(4-fluorophenyl)-3-(1-hydroxyethyl)pyrazol-5-yl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide.
What is the SMILES notation for 2-fluoro-N-[1-(4-fluorophenyl)-3-(1-hydroxyethyl)pyrazol-5-yl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide?
The canonical SMILES for 2-fluoro-N-[1-(4-fluorophenyl)-3-(1-hydroxyethyl)pyrazol-5-yl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide is CC(O)c1cc(NC(=O)c2cc(-c3ncccn3)c(C(F)(F)F)cc2F)n(-c2ccc(F)cc2)n1.
What is the InChIKey of 2-fluoro-N-[1-(4-fluorophenyl)-3-(1-hydroxyethyl)pyrazol-5-yl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide?
The InChIKey is GUBVOABFMOHEBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16F5N5O2/c1-12(34)19-11-20(33(32-19)14-5-3-13(24)4-6-14)31-22(35)16-9-15(21-29-7-2-8-30-21)17(10-18(16)25)23(26,27)28/h2-12,34H,1H3,(H,31,35).
What are the key properties of 2-fluoro-N-[1-(4-fluorophenyl)-3-(1-hydroxyethyl)pyrazol-5-yl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide?
2-fluoro-N-[1-(4-fluorophenyl)-3-(1-hydroxyethyl)pyrazol-5-yl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide has a molecular weight of 489.40 g/mol, XLogP of 4.93, 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-(1-hydroxyethyl)pyrazol-5-yl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 118394345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).