2-fluoro-N-[6-[[(2-methoxyacetyl)amino]methyl]-2-phenyl-3-pyridinyl]-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide

C27H23F4N5O3 — CID 118393633

IUPAC2-fluoro-N-[6-[[(2-methoxyacetyl)amino]methyl]-2-phenyl-3-pyridinyl]-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide
SMILESCOCC(=O)NCc1ccc(NC(=O)c2cc(-c3ccn(C)n3)c(C(F)(F)F)cc2F)c(-c2ccccc2)n1
InChIInChI=1S/C27H23F4N5O3/c1-36-11-10-22(35-36)18-12-19(21(28)13-20(18)27(29,30)31)26(38)34-23-9-8-17(14-32-24(37)15-39-2)33-25(23)16-6-4-3-5-7-16/h3-13H,14-15H2,1-2H3,(H,32,37)(H,34,38)
InChIKeyFJSKBZFYMVAPRI-UHFFFAOYSA-N
MW541.51 g/mol
LogP4.82
Rot. Bonds8

About 2-fluoro-N-[6-[[(2-methoxyacetyl)amino]methyl]-2-phenyl-3-pyridinyl]-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide

2-fluoro-N-[6-[[(2-methoxyacetyl)amino]methyl]-2-phenyl-3-pyridinyl]-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide (PubChem CID 118393633) has the molecular formula C27H23F4N5O3 and a molecular weight of 541.51 g/mol. Its IUPAC name is 2-fluoro-N-[6-[[(2-methoxyacetyl)amino]methyl]-2-phenyl-3-pyridinyl]-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name2-fluoro-N-[6-[[(2-methoxyacetyl)amino]methyl]-2-phenyl-3-pyridinyl]-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide
PubChem CID118393633
Molecular FormulaC27H23F4N5O3
Molecular Weight541.51 g/mol
Exact Mass541.17
IUPAC Name2-fluoro-N-[6-[[(2-methoxyacetyl)amino]methyl]-2-phenyl-3-pyridinyl]-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide
SMILESCOCC(=O)NCc1ccc(NC(=O)c2cc(-c3ccn(C)n3)c(C(F)(F)F)cc2F)c(-c2ccccc2)n1
InChIInChI=1S/C27H23F4N5O3/c1-36-11-10-22(35-36)18-12-19(21(28)13-20(18)27(29,30)31)26(38)34-23-9-8-17(14-32-24(37)15-39-2)33-25(23)16-6-4-3-5-7-16/h3-13H,14-15H2,1-2H3,(H,32,37)(H,34,38)
InChIKeyFJSKBZFYMVAPRI-UHFFFAOYSA-N
XLogP4.82
TPSA98.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.51
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[6-[[(2-methoxyacetyl)amino]methyl]-2-phenyl-3-pyridinyl]-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide?
The IUPAC name of 2-fluoro-N-[6-[[(2-methoxyacetyl)amino]methyl]-2-phenyl-3-pyridinyl]-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide (CID 118393633) is 2-fluoro-N-[6-[[(2-methoxyacetyl)amino]methyl]-2-phenyl-3-pyridinyl]-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide.
What is the SMILES notation for 2-fluoro-N-[6-[[(2-methoxyacetyl)amino]methyl]-2-phenyl-3-pyridinyl]-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide?
The canonical SMILES for 2-fluoro-N-[6-[[(2-methoxyacetyl)amino]methyl]-2-phenyl-3-pyridinyl]-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide is COCC(=O)NCc1ccc(NC(=O)c2cc(-c3ccn(C)n3)c(C(F)(F)F)cc2F)c(-c2ccccc2)n1.
What is the InChIKey of 2-fluoro-N-[6-[[(2-methoxyacetyl)amino]methyl]-2-phenyl-3-pyridinyl]-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide?
The InChIKey is FJSKBZFYMVAPRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F4N5O3/c1-36-11-10-22(35-36)18-12-19(21(28)13-20(18)27(29,30)31)26(38)34-23-9-8-17(14-32-24(37)15-39-2)33-25(23)16-6-4-3-5-7-16/h3-13H,14-15H2,1-2H3,(H,32,37)(H,34,38).
What are the key properties of 2-fluoro-N-[6-[[(2-methoxyacetyl)amino]methyl]-2-phenyl-3-pyridinyl]-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide?
2-fluoro-N-[6-[[(2-methoxyacetyl)amino]methyl]-2-phenyl-3-pyridinyl]-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide has a molecular weight of 541.51 g/mol, XLogP of 4.82, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[6-[[(2-methoxyacetyl)amino]methyl]-2-phenyl-3-pyridinyl]-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 118393633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).