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

C26H22F4N6O3 — CID 118393346

IUPAC2-fluoro-N-[2-[[(2-methoxyacetyl)amino]methyl]-4-phenylpyrimidin-5-yl]-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide
SMILESCOCC(=O)NCc1ncc(NC(=O)c2cc(-c3ccn(C)n3)c(C(F)(F)F)cc2F)c(-c2ccccc2)n1
InChIInChI=1S/C26H22F4N6O3/c1-36-9-8-20(35-36)16-10-17(19(27)11-18(16)26(28,29)30)25(38)33-21-12-31-22(13-32-23(37)14-39-2)34-24(21)15-6-4-3-5-7-15/h3-12H,13-14H2,1-2H3,(H,32,37)(H,33,38)
InChIKeyGHZHBZRMEKPKSQ-UHFFFAOYSA-N
MW542.49 g/mol
LogP4.22
Rot. Bonds8

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

2-fluoro-N-[2-[[(2-methoxyacetyl)amino]methyl]-4-phenylpyrimidin-5-yl]-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide (PubChem CID 118393346) has the molecular formula C26H22F4N6O3 and a molecular weight of 542.49 g/mol. Its IUPAC name is 2-fluoro-N-[2-[[(2-methoxyacetyl)amino]methyl]-4-phenylpyrimidin-5-yl]-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name2-fluoro-N-[2-[[(2-methoxyacetyl)amino]methyl]-4-phenylpyrimidin-5-yl]-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide
PubChem CID118393346
Molecular FormulaC26H22F4N6O3
Molecular Weight542.49 g/mol
Exact Mass542.17
IUPAC Name2-fluoro-N-[2-[[(2-methoxyacetyl)amino]methyl]-4-phenylpyrimidin-5-yl]-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide
SMILESCOCC(=O)NCc1ncc(NC(=O)c2cc(-c3ccn(C)n3)c(C(F)(F)F)cc2F)c(-c2ccccc2)n1
InChIInChI=1S/C26H22F4N6O3/c1-36-9-8-20(35-36)16-10-17(19(27)11-18(16)26(28,29)30)25(38)33-21-12-31-22(13-32-23(37)14-39-2)34-24(21)15-6-4-3-5-7-15/h3-12H,13-14H2,1-2H3,(H,32,37)(H,33,38)
InChIKeyGHZHBZRMEKPKSQ-UHFFFAOYSA-N
XLogP4.22
TPSA111.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.49
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[2-(3-amino-3-oxopropyl)-4-phenylpyrimidin-5-yl]-2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide
CID 118393303
2-fluoro-N-[2-[[[(2S)-2-hydroxypropyl]amino]methyl]-4-phenylpyrimidin-5-yl]-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide
CID 118393348
N-[2-(azidomethyl)-4-phenylpyrimidin-5-yl]-2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide
CID 118393414
2-fluoro-N-[2-[2-[(3-hydroxycyclobutyl)amino]-2-oxoethyl]-4-phenylpyrimidin-5-yl]-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide
CID 118411435
N-[2-(1,2-diamino-2-oxoethyl)-4-phenylpyrimidin-5-yl]-2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide
CID 118393262
N-[6-(2-amino-2-oxoethyl)-4-phenyl-3-pyridinyl]-2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide
CID 118393194
N-[5-(2-amino-2-oxoethyl)-3-phenylpyrazin-2-yl]-2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide
CID 118393550
2-fluoro-N-[5-[5-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-phenyl-3-pyridinyl]-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide
CID 118393551
N-[4-[2-[2-(dimethylamino)ethyl]phenyl]-2-methylpyrimidin-5-yl]-2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide
CID 118393757
2-fluoro-5-(1-methylpyrazol-3-yl)-N-(7-oxo-2-phenyl-6,8-dihydro-5H-1,6-naphthyridin-3-yl)-4-(trifluoromethyl)benzamide
CID 118393374
N-[4-(5-acetamido-2-hydroxyphenyl)-2-methylpyrimidin-5-yl]-2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide
CID 136934089
methyl 2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoate
CID 162365238

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[2-[[(2-methoxyacetyl)amino]methyl]-4-phenylpyrimidin-5-yl]-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide?
The IUPAC name of 2-fluoro-N-[2-[[(2-methoxyacetyl)amino]methyl]-4-phenylpyrimidin-5-yl]-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide (CID 118393346) is 2-fluoro-N-[2-[[(2-methoxyacetyl)amino]methyl]-4-phenylpyrimidin-5-yl]-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide.
What is the SMILES notation for 2-fluoro-N-[2-[[(2-methoxyacetyl)amino]methyl]-4-phenylpyrimidin-5-yl]-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide?
The canonical SMILES for 2-fluoro-N-[2-[[(2-methoxyacetyl)amino]methyl]-4-phenylpyrimidin-5-yl]-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide is COCC(=O)NCc1ncc(NC(=O)c2cc(-c3ccn(C)n3)c(C(F)(F)F)cc2F)c(-c2ccccc2)n1.
What is the InChIKey of 2-fluoro-N-[2-[[(2-methoxyacetyl)amino]methyl]-4-phenylpyrimidin-5-yl]-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide?
The InChIKey is GHZHBZRMEKPKSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F4N6O3/c1-36-9-8-20(35-36)16-10-17(19(27)11-18(16)26(28,29)30)25(38)33-21-12-31-22(13-32-23(37)14-39-2)34-24(21)15-6-4-3-5-7-15/h3-12H,13-14H2,1-2H3,(H,32,37)(H,33,38).
What are the key properties of 2-fluoro-N-[2-[[(2-methoxyacetyl)amino]methyl]-4-phenylpyrimidin-5-yl]-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide?
2-fluoro-N-[2-[[(2-methoxyacetyl)amino]methyl]-4-phenylpyrimidin-5-yl]-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide has a molecular weight of 542.49 g/mol, XLogP of 4.22, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[2-[[(2-methoxyacetyl)amino]methyl]-4-phenylpyrimidin-5-yl]-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 118393346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).