5-fluoro-N-[(2S)-3-(oxan-4-yl)-1-oxo-1-[4-[(1,1,1-trifluoro-2-methylpropan-2-yl)sulfamoyl]anilino]propan-2-yl]pyridine-2-carboxamide

C24H28F4N4O5S — CID 176733580

IUPAC5-fluoro-N-[(2S)-3-(oxan-4-yl)-1-oxo-1-[4-[(1,1,1-trifluoro-2-methylpropan-2-yl)sulfamoyl]anilino]propan-2-yl]pyridine-2-carboxamide
SMILESCC(C)(NS(=O)(=O)c1ccc(NC(=O)[C@H](CC2CCOCC2)NC(=O)c2ccc(F)cn2)cc1)C(F)(F)F
InChIInChI=1S/C24H28F4N4O5S/c1-23(2,24(26,27)28)32-38(35,36)18-6-4-17(5-7-18)30-22(34)20(13-15-9-11-37-12-10-15)31-21(33)19-8-3-16(25)14-29-19/h3-8,14-15,20,32H,9-13H2,1-2H3,(H,30,34)(H,31,33)/t20-/m0/s1
InChIKeyCSGRBCXKEVUYCP-FQEVSTJZSA-N
MW560.57 g/mol
LogP3.39
Rot. Bonds9

About 5-fluoro-N-[(2S)-3-(oxan-4-yl)-1-oxo-1-[4-[(1,1,1-trifluoro-2-methylpropan-2-yl)sulfamoyl]anilino]propan-2-yl]pyridine-2-carboxamide

5-fluoro-N-[(2S)-3-(oxan-4-yl)-1-oxo-1-[4-[(1,1,1-trifluoro-2-methylpropan-2-yl)sulfamoyl]anilino]propan-2-yl]pyridine-2-carboxamide (PubChem CID 176733580) has the molecular formula C24H28F4N4O5S and a molecular weight of 560.57 g/mol. Its IUPAC name is 5-fluoro-N-[(2S)-3-(oxan-4-yl)-1-oxo-1-[4-[(1,1,1-trifluoro-2-methylpropan-2-yl)sulfamoyl]anilino]propan-2-yl]pyridine-2-carboxamide.

Molecular Properties

Compound Name5-fluoro-N-[(2S)-3-(oxan-4-yl)-1-oxo-1-[4-[(1,1,1-trifluoro-2-methylpropan-2-yl)sulfamoyl]anilino]propan-2-yl]pyridine-2-carboxamide
PubChem CID176733580
Molecular FormulaC24H28F4N4O5S
Molecular Weight560.57 g/mol
Exact Mass560.17
IUPAC Name5-fluoro-N-[(2S)-3-(oxan-4-yl)-1-oxo-1-[4-[(1,1,1-trifluoro-2-methylpropan-2-yl)sulfamoyl]anilino]propan-2-yl]pyridine-2-carboxamide
SMILESCC(C)(NS(=O)(=O)c1ccc(NC(=O)[C@H](CC2CCOCC2)NC(=O)c2ccc(F)cn2)cc1)C(F)(F)F
InChIInChI=1S/C24H28F4N4O5S/c1-23(2,24(26,27)28)32-38(35,36)18-6-4-17(5-7-18)30-22(34)20(13-15-9-11-37-12-10-15)31-21(33)19-8-3-16(25)14-29-19/h3-8,14-15,20,32H,9-13H2,1-2H3,(H,30,34)(H,31,33)/t20-/m0/s1
InChIKeyCSGRBCXKEVUYCP-FQEVSTJZSA-N
XLogP3.39
TPSA126.49 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.57
LogP ≤ 53.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-N-[(2S)-3-(oxan-4-yl)-1-oxo-1-[4-[(1,1,1-trifluoro-2-methylpropan-2-yl)sulfamoyl]anilino]propan-2-yl]pyridine-2-carboxamide?
The IUPAC name of 5-fluoro-N-[(2S)-3-(oxan-4-yl)-1-oxo-1-[4-[(1,1,1-trifluoro-2-methylpropan-2-yl)sulfamoyl]anilino]propan-2-yl]pyridine-2-carboxamide (CID 176733580) is 5-fluoro-N-[(2S)-3-(oxan-4-yl)-1-oxo-1-[4-[(1,1,1-trifluoro-2-methylpropan-2-yl)sulfamoyl]anilino]propan-2-yl]pyridine-2-carboxamide.
What is the SMILES notation for 5-fluoro-N-[(2S)-3-(oxan-4-yl)-1-oxo-1-[4-[(1,1,1-trifluoro-2-methylpropan-2-yl)sulfamoyl]anilino]propan-2-yl]pyridine-2-carboxamide?
The canonical SMILES for 5-fluoro-N-[(2S)-3-(oxan-4-yl)-1-oxo-1-[4-[(1,1,1-trifluoro-2-methylpropan-2-yl)sulfamoyl]anilino]propan-2-yl]pyridine-2-carboxamide is CC(C)(NS(=O)(=O)c1ccc(NC(=O)[C@H](CC2CCOCC2)NC(=O)c2ccc(F)cn2)cc1)C(F)(F)F.
What is the InChIKey of 5-fluoro-N-[(2S)-3-(oxan-4-yl)-1-oxo-1-[4-[(1,1,1-trifluoro-2-methylpropan-2-yl)sulfamoyl]anilino]propan-2-yl]pyridine-2-carboxamide?
The InChIKey is CSGRBCXKEVUYCP-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H28F4N4O5S/c1-23(2,24(26,27)28)32-38(35,36)18-6-4-17(5-7-18)30-22(34)20(13-15-9-11-37-12-10-15)31-21(33)19-8-3-16(25)14-29-19/h3-8,14-15,20,32H,9-13H2,1-2H3,(H,30,34)(H,31,33)/t20-/m0/s1.
What are the key properties of 5-fluoro-N-[(2S)-3-(oxan-4-yl)-1-oxo-1-[4-[(1,1,1-trifluoro-2-methylpropan-2-yl)sulfamoyl]anilino]propan-2-yl]pyridine-2-carboxamide?
5-fluoro-N-[(2S)-3-(oxan-4-yl)-1-oxo-1-[4-[(1,1,1-trifluoro-2-methylpropan-2-yl)sulfamoyl]anilino]propan-2-yl]pyridine-2-carboxamide has a molecular weight of 560.57 g/mol, XLogP of 3.39, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-N-[(2S)-3-(oxan-4-yl)-1-oxo-1-[4-[(1,1,1-trifluoro-2-methylpropan-2-yl)sulfamoyl]anilino]propan-2-yl]pyridine-2-carboxamide is sourced from PubChem (CID 176733580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).