2-fluoro-5-(1-methylpyrazol-3-yl)-N-[2-[(3-oxomorpholin-4-yl)methyl]-4-phenylpyrimidin-5-yl]-4-(trifluoromethyl)benzamide

C27H22F4N6O3 — CID 118393336

IUPAC2-fluoro-5-(1-methylpyrazol-3-yl)-N-[2-[(3-oxomorpholin-4-yl)methyl]-4-phenylpyrimidin-5-yl]-4-(trifluoromethyl)benzamide
SMILESCn1ccc(-c2cc(C(=O)Nc3cnc(CN4CCOCC4=O)nc3-c3ccccc3)c(F)cc2C(F)(F)F)n1
InChIInChI=1S/C27H22F4N6O3/c1-36-8-7-21(35-36)17-11-18(20(28)12-19(17)27(29,30)31)26(39)33-22-13-32-23(14-37-9-10-40-15-24(37)38)34-25(22)16-5-3-2-4-6-16/h2-8,11-13H,9-10,14-15H2,1H3,(H,33,39)
InChIKeyZKNMCISRMWGKMV-UHFFFAOYSA-N
MW554.50 g/mol
LogP4.31
Rot. Bonds6

About 2-fluoro-5-(1-methylpyrazol-3-yl)-N-[2-[(3-oxomorpholin-4-yl)methyl]-4-phenylpyrimidin-5-yl]-4-(trifluoromethyl)benzamide

2-fluoro-5-(1-methylpyrazol-3-yl)-N-[2-[(3-oxomorpholin-4-yl)methyl]-4-phenylpyrimidin-5-yl]-4-(trifluoromethyl)benzamide (PubChem CID 118393336) has the molecular formula C27H22F4N6O3 and a molecular weight of 554.50 g/mol. Its IUPAC name is 2-fluoro-5-(1-methylpyrazol-3-yl)-N-[2-[(3-oxomorpholin-4-yl)methyl]-4-phenylpyrimidin-5-yl]-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name2-fluoro-5-(1-methylpyrazol-3-yl)-N-[2-[(3-oxomorpholin-4-yl)methyl]-4-phenylpyrimidin-5-yl]-4-(trifluoromethyl)benzamide
PubChem CID118393336
Molecular FormulaC27H22F4N6O3
Molecular Weight554.50 g/mol
Exact Mass554.17
IUPAC Name2-fluoro-5-(1-methylpyrazol-3-yl)-N-[2-[(3-oxomorpholin-4-yl)methyl]-4-phenylpyrimidin-5-yl]-4-(trifluoromethyl)benzamide
SMILESCn1ccc(-c2cc(C(=O)Nc3cnc(CN4CCOCC4=O)nc3-c3ccccc3)c(F)cc2C(F)(F)F)n1
InChIInChI=1S/C27H22F4N6O3/c1-36-8-7-21(35-36)17-11-18(20(28)12-19(17)27(29,30)31)26(39)33-22-13-32-23(14-37-9-10-40-15-24(37)38)34-25(22)16-5-3-2-4-6-16/h2-8,11-13H,9-10,14-15H2,1H3,(H,33,39)
InChIKeyZKNMCISRMWGKMV-UHFFFAOYSA-N
XLogP4.31
TPSA102.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.50
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-Ethyl-N-(3-((4-methylpiperazin-1-yl)methyl)-5-(trifluoromethyl)phenyl)-3-(pyrazolo[1,5-a]pyrimidin-6-ylethynyl)benzamide
CID 71550931
3-(2-(Cyclopropanecarboxamido)imidazo[1,2-b]pyridazin-6-yl)-N-(3-((4-ethylpiperazin-1-yl)methyl)-5-(trifluoromethyl)phenyl)-4-methylbenzamide
CID 153583901
US9718828, Example, 575
CID 71226944
US9718828, Example, 551
CID 71235465
Benzamide, N-cyclopropyl-4-[6-[difluoro(3-fluorophenyl)methyl]-8-[(3,3,3-trifluoropropyl)amino]imidazo[1,2-b]pyridazin-3-yl]-2-methyl-
CID 71735119
1-[[4-[2-[[1-(2-Hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]-4-(2-methylpropyl)piperazin-2-one
CID 118139347
US10774086, Example 25
CID 134551606
7-[(2-Methylimidazol-1-yl)methyl]-2-[(2-methylpyridin-4-yl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one
CID 147934765
7-[(2-Methylimidazol-1-yl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2-(pyridin-2-ylmethyl)-3,4-dihydroisoquinolin-1-one
CID 153238800
2-[(4-Ethylpyridin-2-yl)methyl]-5-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-7-[(2-methylimidazol-1-yl)methyl]-3,4-dihydroisoquinolin-1-one
CID 153572297
7-[(2-Methylimidazol-1-yl)methyl]-2-[(4-methylpyridin-2-yl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one
CID 153572325
7-[(2-Methylimidazol-1-yl)methyl]-2-[(6-methylpyridin-2-yl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one
CID 153572508

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-(1-methylpyrazol-3-yl)-N-[2-[(3-oxomorpholin-4-yl)methyl]-4-phenylpyrimidin-5-yl]-4-(trifluoromethyl)benzamide?
The IUPAC name of 2-fluoro-5-(1-methylpyrazol-3-yl)-N-[2-[(3-oxomorpholin-4-yl)methyl]-4-phenylpyrimidin-5-yl]-4-(trifluoromethyl)benzamide (CID 118393336) is 2-fluoro-5-(1-methylpyrazol-3-yl)-N-[2-[(3-oxomorpholin-4-yl)methyl]-4-phenylpyrimidin-5-yl]-4-(trifluoromethyl)benzamide.
What is the SMILES notation for 2-fluoro-5-(1-methylpyrazol-3-yl)-N-[2-[(3-oxomorpholin-4-yl)methyl]-4-phenylpyrimidin-5-yl]-4-(trifluoromethyl)benzamide?
The canonical SMILES for 2-fluoro-5-(1-methylpyrazol-3-yl)-N-[2-[(3-oxomorpholin-4-yl)methyl]-4-phenylpyrimidin-5-yl]-4-(trifluoromethyl)benzamide is Cn1ccc(-c2cc(C(=O)Nc3cnc(CN4CCOCC4=O)nc3-c3ccccc3)c(F)cc2C(F)(F)F)n1.
What is the InChIKey of 2-fluoro-5-(1-methylpyrazol-3-yl)-N-[2-[(3-oxomorpholin-4-yl)methyl]-4-phenylpyrimidin-5-yl]-4-(trifluoromethyl)benzamide?
The InChIKey is ZKNMCISRMWGKMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22F4N6O3/c1-36-8-7-21(35-36)17-11-18(20(28)12-19(17)27(29,30)31)26(39)33-22-13-32-23(14-37-9-10-40-15-24(37)38)34-25(22)16-5-3-2-4-6-16/h2-8,11-13H,9-10,14-15H2,1H3,(H,33,39).
What are the key properties of 2-fluoro-5-(1-methylpyrazol-3-yl)-N-[2-[(3-oxomorpholin-4-yl)methyl]-4-phenylpyrimidin-5-yl]-4-(trifluoromethyl)benzamide?
2-fluoro-5-(1-methylpyrazol-3-yl)-N-[2-[(3-oxomorpholin-4-yl)methyl]-4-phenylpyrimidin-5-yl]-4-(trifluoromethyl)benzamide has a molecular weight of 554.50 g/mol, XLogP of 4.31, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-(1-methylpyrazol-3-yl)-N-[2-[(3-oxomorpholin-4-yl)methyl]-4-phenylpyrimidin-5-yl]-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 118393336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).