3-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-N-[(4-fluoro-3-methylphenyl)methyl]-5-[(2-imino-3-methylimidazol-1-yl)methyl]benzamide

C26H26F4N6O — CID 146456423

IUPAC3-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-N-[(4-fluoro-3-methylphenyl)methyl]-5-[(2-imino-3-methylimidazol-1-yl)methyl]benzamide
SMILES[H]/N=c1\n(C)ccn1Cc1cc(C(=O)NCc2ccc(F)c(C)c2)cc(-c2cn(CC)nc2C(F)(F)F)c1
InChIInChI=1S/C26H26F4N6O/c1-4-36-15-21(23(33-36)26(28,29)30)19-10-18(14-35-8-7-34(3)25(35)31)11-20(12-19)24(37)32-13-17-5-6-22(27)16(2)9-17/h5-12,15,31H,4,13-14H2,1-3H3,(H,32,37)/b31-25+
InChIKeyCKCSDCHTLXSCGT-QCKNELIISA-N
MW514.53 g/mol
LogP4.63
Rot. Bonds7

About 3-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-N-[(4-fluoro-3-methylphenyl)methyl]-5-[(2-imino-3-methylimidazol-1-yl)methyl]benzamide

3-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-N-[(4-fluoro-3-methylphenyl)methyl]-5-[(2-imino-3-methylimidazol-1-yl)methyl]benzamide (PubChem CID 146456423) has the molecular formula C26H26F4N6O and a molecular weight of 514.53 g/mol. Its IUPAC name is 3-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-N-[(4-fluoro-3-methylphenyl)methyl]-5-[(2-imino-3-methylimidazol-1-yl)methyl]benzamide.

Molecular Properties

Compound Name3-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-N-[(4-fluoro-3-methylphenyl)methyl]-5-[(2-imino-3-methylimidazol-1-yl)methyl]benzamide
PubChem CID146456423
Molecular FormulaC26H26F4N6O
Molecular Weight514.53 g/mol
Exact Mass514.21
IUPAC Name3-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-N-[(4-fluoro-3-methylphenyl)methyl]-5-[(2-imino-3-methylimidazol-1-yl)methyl]benzamide
SMILES[H]/N=c1\n(C)ccn1Cc1cc(C(=O)NCc2ccc(F)c(C)c2)cc(-c2cn(CC)nc2C(F)(F)F)c1
InChIInChI=1S/C26H26F4N6O/c1-4-36-15-21(23(33-36)26(28,29)30)19-10-18(14-35-8-7-34(3)25(35)31)11-20(12-19)24(37)32-13-17-5-6-22(27)16(2)9-17/h5-12,15,31H,4,13-14H2,1-3H3,(H,32,37)/b31-25+
InChIKeyCKCSDCHTLXSCGT-QCKNELIISA-N
XLogP4.63
TPSA80.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.53
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[1-[4,5-dimethyl-6-(2-methylpyrazol-3-yl)pyridazin-3-yl]piperidin-4-yl]-4-fluoro-2-(trifluoromethyl)benzamide
CID 145962997
US10807959, Example 107
CID 146388304
US10807959, Example 106
CID 146388344
US10807959, Example 105
CID 146388357
US10807959, Example 109
CID 146388358
US10844044, Example 197
CID 146455700
US10844044, Example 322
CID 146455704
US10844044, Example 295
CID 146455714
US10844044, Example 338
CID 146455736
US10844044, Example 220
CID 146455752
US10844044, Example 293
CID 146455766
US10844044, Example 199
CID 146455776

Frequently Asked Questions

What is the IUPAC name of 3-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-N-[(4-fluoro-3-methylphenyl)methyl]-5-[(2-imino-3-methylimidazol-1-yl)methyl]benzamide?
The IUPAC name of 3-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-N-[(4-fluoro-3-methylphenyl)methyl]-5-[(2-imino-3-methylimidazol-1-yl)methyl]benzamide (CID 146456423) is 3-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-N-[(4-fluoro-3-methylphenyl)methyl]-5-[(2-imino-3-methylimidazol-1-yl)methyl]benzamide.
What is the SMILES notation for 3-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-N-[(4-fluoro-3-methylphenyl)methyl]-5-[(2-imino-3-methylimidazol-1-yl)methyl]benzamide?
The canonical SMILES for 3-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-N-[(4-fluoro-3-methylphenyl)methyl]-5-[(2-imino-3-methylimidazol-1-yl)methyl]benzamide is [H]/N=c1\n(C)ccn1Cc1cc(C(=O)NCc2ccc(F)c(C)c2)cc(-c2cn(CC)nc2C(F)(F)F)c1.
What is the InChIKey of 3-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-N-[(4-fluoro-3-methylphenyl)methyl]-5-[(2-imino-3-methylimidazol-1-yl)methyl]benzamide?
The InChIKey is CKCSDCHTLXSCGT-QCKNELIISA-N. The full InChI is InChI=1S/C26H26F4N6O/c1-4-36-15-21(23(33-36)26(28,29)30)19-10-18(14-35-8-7-34(3)25(35)31)11-20(12-19)24(37)32-13-17-5-6-22(27)16(2)9-17/h5-12,15,31H,4,13-14H2,1-3H3,(H,32,37)/b31-25+.
What are the key properties of 3-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-N-[(4-fluoro-3-methylphenyl)methyl]-5-[(2-imino-3-methylimidazol-1-yl)methyl]benzamide?
3-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-N-[(4-fluoro-3-methylphenyl)methyl]-5-[(2-imino-3-methylimidazol-1-yl)methyl]benzamide has a molecular weight of 514.53 g/mol, XLogP of 4.63, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-N-[(4-fluoro-3-methylphenyl)methyl]-5-[(2-imino-3-methylimidazol-1-yl)methyl]benzamide is sourced from PubChem (CID 146456423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).