5-(5-fluoro-3-pyridinyl)-6-[2-hydroxyethyl(methyl)amino]-N-[4-(trifluoromethylsulfanyl)phenyl]pyridine-3-carboxamide

C21H18F4N4O2S — CID 118195223

IUPAC5-(5-fluoro-3-pyridinyl)-6-[2-hydroxyethyl(methyl)amino]-N-[4-(trifluoromethylsulfanyl)phenyl]pyridine-3-carboxamide
SMILESCN(CCO)c1ncc(C(=O)Nc2ccc(SC(F)(F)F)cc2)cc1-c1cncc(F)c1
InChIInChI=1S/C21H18F4N4O2S/c1-29(6-7-30)19-18(13-8-15(22)12-26-10-13)9-14(11-27-19)20(31)28-16-2-4-17(5-3-16)32-21(23,24)25/h2-5,8-12,30H,6-7H2,1H3,(H,28,31)
InChIKeyLCWWUCCTIIPCGX-UHFFFAOYSA-N
MW466.46 g/mol
LogP4.58
Rot. Bonds7

About 5-(5-fluoro-3-pyridinyl)-6-[2-hydroxyethyl(methyl)amino]-N-[4-(trifluoromethylsulfanyl)phenyl]pyridine-3-carboxamide

5-(5-fluoro-3-pyridinyl)-6-[2-hydroxyethyl(methyl)amino]-N-[4-(trifluoromethylsulfanyl)phenyl]pyridine-3-carboxamide (PubChem CID 118195223) has the molecular formula C21H18F4N4O2S and a molecular weight of 466.46 g/mol. Its IUPAC name is 5-(5-fluoro-3-pyridinyl)-6-[2-hydroxyethyl(methyl)amino]-N-[4-(trifluoromethylsulfanyl)phenyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name5-(5-fluoro-3-pyridinyl)-6-[2-hydroxyethyl(methyl)amino]-N-[4-(trifluoromethylsulfanyl)phenyl]pyridine-3-carboxamide
PubChem CID118195223
Molecular FormulaC21H18F4N4O2S
Molecular Weight466.46 g/mol
Exact Mass466.11
IUPAC Name5-(5-fluoro-3-pyridinyl)-6-[2-hydroxyethyl(methyl)amino]-N-[4-(trifluoromethylsulfanyl)phenyl]pyridine-3-carboxamide
SMILESCN(CCO)c1ncc(C(=O)Nc2ccc(SC(F)(F)F)cc2)cc1-c1cncc(F)c1
InChIInChI=1S/C21H18F4N4O2S/c1-29(6-7-30)19-18(13-8-15(22)12-26-10-13)9-14(11-27-19)20(31)28-16-2-4-17(5-3-16)32-21(23,24)25/h2-5,8-12,30H,6-7H2,1H3,(H,28,31)
InChIKeyLCWWUCCTIIPCGX-UHFFFAOYSA-N
XLogP4.58
TPSA78.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.46
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(5-fluoro-3-pyridinyl)-6-[2-hydroxyethyl(methyl)amino]-N-[4-(trifluoromethylsulfanyl)phenyl]pyridine-3-carboxamide?
The IUPAC name of 5-(5-fluoro-3-pyridinyl)-6-[2-hydroxyethyl(methyl)amino]-N-[4-(trifluoromethylsulfanyl)phenyl]pyridine-3-carboxamide (CID 118195223) is 5-(5-fluoro-3-pyridinyl)-6-[2-hydroxyethyl(methyl)amino]-N-[4-(trifluoromethylsulfanyl)phenyl]pyridine-3-carboxamide.
What is the SMILES notation for 5-(5-fluoro-3-pyridinyl)-6-[2-hydroxyethyl(methyl)amino]-N-[4-(trifluoromethylsulfanyl)phenyl]pyridine-3-carboxamide?
The canonical SMILES for 5-(5-fluoro-3-pyridinyl)-6-[2-hydroxyethyl(methyl)amino]-N-[4-(trifluoromethylsulfanyl)phenyl]pyridine-3-carboxamide is CN(CCO)c1ncc(C(=O)Nc2ccc(SC(F)(F)F)cc2)cc1-c1cncc(F)c1.
What is the InChIKey of 5-(5-fluoro-3-pyridinyl)-6-[2-hydroxyethyl(methyl)amino]-N-[4-(trifluoromethylsulfanyl)phenyl]pyridine-3-carboxamide?
The InChIKey is LCWWUCCTIIPCGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F4N4O2S/c1-29(6-7-30)19-18(13-8-15(22)12-26-10-13)9-14(11-27-19)20(31)28-16-2-4-17(5-3-16)32-21(23,24)25/h2-5,8-12,30H,6-7H2,1H3,(H,28,31).
What are the key properties of 5-(5-fluoro-3-pyridinyl)-6-[2-hydroxyethyl(methyl)amino]-N-[4-(trifluoromethylsulfanyl)phenyl]pyridine-3-carboxamide?
5-(5-fluoro-3-pyridinyl)-6-[2-hydroxyethyl(methyl)amino]-N-[4-(trifluoromethylsulfanyl)phenyl]pyridine-3-carboxamide has a molecular weight of 466.46 g/mol, XLogP of 4.58, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-fluoro-3-pyridinyl)-6-[2-hydroxyethyl(methyl)amino]-N-[4-(trifluoromethylsulfanyl)phenyl]pyridine-3-carboxamide is sourced from PubChem (CID 118195223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).