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

C27H22F6N4O3 — CID 118466440

IUPAC2-(difluoromethyl)-5-[[(2-fluoro-2-methylpropanoyl)amino]methyl]-N-[3-oxo-2-[3-(trifluoromethyl)phenyl]-1H-isoindol-5-yl]pyridine-3-carboxamide
SMILESCC(C)(F)C(=O)NCc1cnc(C(F)F)c(C(=O)Nc2ccc3c(c2)C(=O)N(c2cccc(C(F)(F)F)c2)C3)c1
InChIInChI=1S/C27H22F6N4O3/c1-26(2,30)25(40)35-12-14-8-20(21(22(28)29)34-11-14)23(38)36-17-7-6-15-13-37(24(39)19(15)10-17)18-5-3-4-16(9-18)27(31,32)33/h3-11,22H,12-13H2,1-2H3,(H,35,40)(H,36,38)
InChIKeyJZTGMWODGRHUNS-UHFFFAOYSA-N
MW564.49 g/mol
LogP5.82
Rot. Bonds7

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

2-(difluoromethyl)-5-[[(2-fluoro-2-methylpropanoyl)amino]methyl]-N-[3-oxo-2-[3-(trifluoromethyl)phenyl]-1H-isoindol-5-yl]pyridine-3-carboxamide (PubChem CID 118466440) has the molecular formula C27H22F6N4O3 and a molecular weight of 564.49 g/mol. Its IUPAC name is 2-(difluoromethyl)-5-[[(2-fluoro-2-methylpropanoyl)amino]methyl]-N-[3-oxo-2-[3-(trifluoromethyl)phenyl]-1H-isoindol-5-yl]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-(difluoromethyl)-5-[[(2-fluoro-2-methylpropanoyl)amino]methyl]-N-[3-oxo-2-[3-(trifluoromethyl)phenyl]-1H-isoindol-5-yl]pyridine-3-carboxamide
PubChem CID118466440
Molecular FormulaC27H22F6N4O3
Molecular Weight564.49 g/mol
Exact Mass564.16
IUPAC Name2-(difluoromethyl)-5-[[(2-fluoro-2-methylpropanoyl)amino]methyl]-N-[3-oxo-2-[3-(trifluoromethyl)phenyl]-1H-isoindol-5-yl]pyridine-3-carboxamide
SMILESCC(C)(F)C(=O)NCc1cnc(C(F)F)c(C(=O)Nc2ccc3c(c2)C(=O)N(c2cccc(C(F)(F)F)c2)C3)c1
InChIInChI=1S/C27H22F6N4O3/c1-26(2,30)25(40)35-12-14-8-20(21(22(28)29)34-11-14)23(38)36-17-7-6-15-13-37(24(39)19(15)10-17)18-5-3-4-16(9-18)27(31,32)33/h3-11,22H,12-13H2,1-2H3,(H,35,40)(H,36,38)
InChIKeyJZTGMWODGRHUNS-UHFFFAOYSA-N
XLogP5.82
TPSA91.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.49
LogP ≤ 55.82
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-[3-oxo-2-[3-(trifluoromethyl)phenyl]-1H-isoindol-5-yl]pyridine-3-carboxamide?
The IUPAC name of 2-(difluoromethyl)-5-[[(2-fluoro-2-methylpropanoyl)amino]methyl]-N-[3-oxo-2-[3-(trifluoromethyl)phenyl]-1H-isoindol-5-yl]pyridine-3-carboxamide (CID 118466440) is 2-(difluoromethyl)-5-[[(2-fluoro-2-methylpropanoyl)amino]methyl]-N-[3-oxo-2-[3-(trifluoromethyl)phenyl]-1H-isoindol-5-yl]pyridine-3-carboxamide.
What is the SMILES notation for 2-(difluoromethyl)-5-[[(2-fluoro-2-methylpropanoyl)amino]methyl]-N-[3-oxo-2-[3-(trifluoromethyl)phenyl]-1H-isoindol-5-yl]pyridine-3-carboxamide?
The canonical SMILES for 2-(difluoromethyl)-5-[[(2-fluoro-2-methylpropanoyl)amino]methyl]-N-[3-oxo-2-[3-(trifluoromethyl)phenyl]-1H-isoindol-5-yl]pyridine-3-carboxamide is CC(C)(F)C(=O)NCc1cnc(C(F)F)c(C(=O)Nc2ccc3c(c2)C(=O)N(c2cccc(C(F)(F)F)c2)C3)c1.
What is the InChIKey of 2-(difluoromethyl)-5-[[(2-fluoro-2-methylpropanoyl)amino]methyl]-N-[3-oxo-2-[3-(trifluoromethyl)phenyl]-1H-isoindol-5-yl]pyridine-3-carboxamide?
The InChIKey is JZTGMWODGRHUNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22F6N4O3/c1-26(2,30)25(40)35-12-14-8-20(21(22(28)29)34-11-14)23(38)36-17-7-6-15-13-37(24(39)19(15)10-17)18-5-3-4-16(9-18)27(31,32)33/h3-11,22H,12-13H2,1-2H3,(H,35,40)(H,36,38).
What are the key properties of 2-(difluoromethyl)-5-[[(2-fluoro-2-methylpropanoyl)amino]methyl]-N-[3-oxo-2-[3-(trifluoromethyl)phenyl]-1H-isoindol-5-yl]pyridine-3-carboxamide?
2-(difluoromethyl)-5-[[(2-fluoro-2-methylpropanoyl)amino]methyl]-N-[3-oxo-2-[3-(trifluoromethyl)phenyl]-1H-isoindol-5-yl]pyridine-3-carboxamide has a molecular weight of 564.49 g/mol, XLogP of 5.82, 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-[3-oxo-2-[3-(trifluoromethyl)phenyl]-1H-isoindol-5-yl]pyridine-3-carboxamide is sourced from PubChem (CID 118466440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).