2-(difluoromethyl)-5-[[(2-fluoro-2-methylpropanoyl)amino]methyl]-N-[2-[3-(trifluoromethyl)phenyl]-1-benzofuran-5-yl]pyridine-3-carboxamide

C27H21F6N3O3 — CID 126511276

IUPAC2-(difluoromethyl)-5-[[(2-fluoro-2-methylpropanoyl)amino]methyl]-N-[2-[3-(trifluoromethyl)phenyl]-1-benzofuran-5-yl]pyridine-3-carboxamide
SMILESCC(C)(F)C(=O)NCc1cnc(C(F)F)c(C(=O)Nc2ccc3oc(-c4cccc(C(F)(F)F)c4)cc3c2)c1
InChIInChI=1S/C27H21F6N3O3/c1-26(2,30)25(38)35-13-14-8-19(22(23(28)29)34-12-14)24(37)36-18-6-7-20-16(10-18)11-21(39-20)15-4-3-5-17(9-15)27(31,32)33/h3-12,23H,13H2,1-2H3,(H,35,38)(H,36,37)
InChIKeyFFUVHNUOAUFWLV-UHFFFAOYSA-N
MW549.47 g/mol
LogP7.07
Rot. Bonds7

About 2-(difluoromethyl)-5-[[(2-fluoro-2-methylpropanoyl)amino]methyl]-N-[2-[3-(trifluoromethyl)phenyl]-1-benzofuran-5-yl]pyridine-3-carboxamide

2-(difluoromethyl)-5-[[(2-fluoro-2-methylpropanoyl)amino]methyl]-N-[2-[3-(trifluoromethyl)phenyl]-1-benzofuran-5-yl]pyridine-3-carboxamide (PubChem CID 126511276) has the molecular formula C27H21F6N3O3 and a molecular weight of 549.47 g/mol. Its IUPAC name is 2-(difluoromethyl)-5-[[(2-fluoro-2-methylpropanoyl)amino]methyl]-N-[2-[3-(trifluoromethyl)phenyl]-1-benzofuran-5-yl]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-(difluoromethyl)-5-[[(2-fluoro-2-methylpropanoyl)amino]methyl]-N-[2-[3-(trifluoromethyl)phenyl]-1-benzofuran-5-yl]pyridine-3-carboxamide
PubChem CID126511276
Molecular FormulaC27H21F6N3O3
Molecular Weight549.47 g/mol
Exact Mass549.15
IUPAC Name2-(difluoromethyl)-5-[[(2-fluoro-2-methylpropanoyl)amino]methyl]-N-[2-[3-(trifluoromethyl)phenyl]-1-benzofuran-5-yl]pyridine-3-carboxamide
SMILESCC(C)(F)C(=O)NCc1cnc(C(F)F)c(C(=O)Nc2ccc3oc(-c4cccc(C(F)(F)F)c4)cc3c2)c1
InChIInChI=1S/C27H21F6N3O3/c1-26(2,30)25(38)35-13-14-8-19(22(23(28)29)34-12-14)24(37)36-18-6-7-20-16(10-18)11-21(39-20)15-4-3-5-17(9-15)27(31,32)33/h3-12,23H,13H2,1-2H3,(H,35,38)(H,36,37)
InChIKeyFFUVHNUOAUFWLV-UHFFFAOYSA-N
XLogP7.07
TPSA84.23 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.47
LogP ≤ 57.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(difluoromethyl)-5-[[(2-fluoro-2-methylpropanoyl)amino]methyl]-N-[2-[3-(trifluoromethyl)phenyl]-1-benzofuran-5-yl]pyridine-3-carboxamide?
The IUPAC name of 2-(difluoromethyl)-5-[[(2-fluoro-2-methylpropanoyl)amino]methyl]-N-[2-[3-(trifluoromethyl)phenyl]-1-benzofuran-5-yl]pyridine-3-carboxamide (CID 126511276) is 2-(difluoromethyl)-5-[[(2-fluoro-2-methylpropanoyl)amino]methyl]-N-[2-[3-(trifluoromethyl)phenyl]-1-benzofuran-5-yl]pyridine-3-carboxamide.
What is the SMILES notation for 2-(difluoromethyl)-5-[[(2-fluoro-2-methylpropanoyl)amino]methyl]-N-[2-[3-(trifluoromethyl)phenyl]-1-benzofuran-5-yl]pyridine-3-carboxamide?
The canonical SMILES for 2-(difluoromethyl)-5-[[(2-fluoro-2-methylpropanoyl)amino]methyl]-N-[2-[3-(trifluoromethyl)phenyl]-1-benzofuran-5-yl]pyridine-3-carboxamide is CC(C)(F)C(=O)NCc1cnc(C(F)F)c(C(=O)Nc2ccc3oc(-c4cccc(C(F)(F)F)c4)cc3c2)c1.
What is the InChIKey of 2-(difluoromethyl)-5-[[(2-fluoro-2-methylpropanoyl)amino]methyl]-N-[2-[3-(trifluoromethyl)phenyl]-1-benzofuran-5-yl]pyridine-3-carboxamide?
The InChIKey is FFUVHNUOAUFWLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21F6N3O3/c1-26(2,30)25(38)35-13-14-8-19(22(23(28)29)34-12-14)24(37)36-18-6-7-20-16(10-18)11-21(39-20)15-4-3-5-17(9-15)27(31,32)33/h3-12,23H,13H2,1-2H3,(H,35,38)(H,36,37).
What are the key properties of 2-(difluoromethyl)-5-[[(2-fluoro-2-methylpropanoyl)amino]methyl]-N-[2-[3-(trifluoromethyl)phenyl]-1-benzofuran-5-yl]pyridine-3-carboxamide?
2-(difluoromethyl)-5-[[(2-fluoro-2-methylpropanoyl)amino]methyl]-N-[2-[3-(trifluoromethyl)phenyl]-1-benzofuran-5-yl]pyridine-3-carboxamide has a molecular weight of 549.47 g/mol, XLogP of 7.07, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(difluoromethyl)-5-[[(2-fluoro-2-methylpropanoyl)amino]methyl]-N-[2-[3-(trifluoromethyl)phenyl]-1-benzofuran-5-yl]pyridine-3-carboxamide is sourced from PubChem (CID 126511276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).