N-(4-methylsulfonylphenyl)-5-[2-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]ethynyl]-2,6-naphthyridin-3-amine

C22H16F3N5O2S — CID 172600851

IUPACN-(4-methylsulfonylphenyl)-5-[2-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]ethynyl]-2,6-naphthyridin-3-amine
SMILESCS(=O)(=O)c1ccc(Nc2cc3c(C#Cc4cnn(CC(F)(F)F)c4)nccc3cn2)cc1
InChIInChI=1S/C22H16F3N5O2S/c1-33(31,32)18-5-3-17(4-6-18)29-21-10-19-16(12-27-21)8-9-26-20(19)7-2-15-11-28-30(13-15)14-22(23,24)25/h3-6,8-13H,14H2,1H3,(H,27,29)
InChIKeyGSLGLYXGGINIOC-UHFFFAOYSA-N
MW471.46 g/mol
LogP3.94
Rot. Bonds4

About N-(4-methylsulfonylphenyl)-5-[2-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]ethynyl]-2,6-naphthyridin-3-amine

N-(4-methylsulfonylphenyl)-5-[2-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]ethynyl]-2,6-naphthyridin-3-amine (PubChem CID 172600851) has the molecular formula C22H16F3N5O2S and a molecular weight of 471.46 g/mol. Its IUPAC name is N-(4-methylsulfonylphenyl)-5-[2-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]ethynyl]-2,6-naphthyridin-3-amine.

Molecular Properties

Compound NameN-(4-methylsulfonylphenyl)-5-[2-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]ethynyl]-2,6-naphthyridin-3-amine
PubChem CID172600851
Molecular FormulaC22H16F3N5O2S
Molecular Weight471.46 g/mol
Exact Mass471.10
IUPAC NameN-(4-methylsulfonylphenyl)-5-[2-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]ethynyl]-2,6-naphthyridin-3-amine
SMILESCS(=O)(=O)c1ccc(Nc2cc3c(C#Cc4cnn(CC(F)(F)F)c4)nccc3cn2)cc1
InChIInChI=1S/C22H16F3N5O2S/c1-33(31,32)18-5-3-17(4-6-18)29-21-10-19-16(12-27-21)8-9-26-20(19)7-2-15-11-28-30(13-15)14-22(23,24)25/h3-6,8-13H,14H2,1H3,(H,27,29)
InChIKeyGSLGLYXGGINIOC-UHFFFAOYSA-N
XLogP3.94
TPSA89.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.46
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-(4-methylsulfonylphenyl)-5-(2-pyridin-3-ylethynyl)-2,6-naphthyridin-3-amine
CID 172601046
5-[2-[6-(difluoromethyl)-3-pyridinyl]ethynyl]-N-(4-methylsulfonylphenyl)-2,6-naphthyridin-3-amine
CID 172600378
5-[2-(2-methoxy-4-pyridinyl)ethynyl]-N-(4-methylsulfonylphenyl)-2,6-naphthyridin-3-amine
CID 172600118
5-[2-[7-(4-methylsulfonylanilino)-2,6-naphthyridin-1-yl]ethynyl]-1H-pyridin-2-one
CID 172600323
5-[2-(3,5-dimethylpyrazin-2-yl)ethynyl]-N-(4-methylsulfonylphenyl)-2,6-naphthyridin-3-amine
CID 172600763
5-[2-(1,3-benzodioxol-5-yl)ethynyl]-N-(4-methylsulfonylphenyl)-2,6-naphthyridin-3-amine
CID 172600888
5-[2-(5-amino-3-chloropyrazin-2-yl)ethynyl]-N-(4-methylsulfonylphenyl)-2,6-naphthyridin-3-amine
CID 172600972
5-iodo-N-(4-methylsulfonylphenyl)-2,6-naphthyridin-3-amine
CID 172600310
4-[[5-[2-[4-(4-methylpiperazin-1-yl)phenyl]ethynyl]-2,6-naphthyridin-3-yl]amino]benzenesulfonic acid
CID 172600003
5-(2,4-dimethylindazol-5-yl)-N-(4-methylsulfonylphenyl)-2,6-naphthyridin-3-amine
CID 172600926
5-(1-benzylpiperidin-4-yl)-N-(4-methylsulfonylphenyl)-2,6-naphthyridin-3-amine
CID 172600857
N-(4-methylsulfonylphenyl)-5-(1,2,3,6-tetrahydropyridin-4-yl)-2,6-naphthyridin-3-amine
CID 172600767

Frequently Asked Questions

What is the IUPAC name of N-(4-methylsulfonylphenyl)-5-[2-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]ethynyl]-2,6-naphthyridin-3-amine?
The IUPAC name of N-(4-methylsulfonylphenyl)-5-[2-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]ethynyl]-2,6-naphthyridin-3-amine (CID 172600851) is N-(4-methylsulfonylphenyl)-5-[2-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]ethynyl]-2,6-naphthyridin-3-amine.
What is the SMILES notation for N-(4-methylsulfonylphenyl)-5-[2-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]ethynyl]-2,6-naphthyridin-3-amine?
The canonical SMILES for N-(4-methylsulfonylphenyl)-5-[2-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]ethynyl]-2,6-naphthyridin-3-amine is CS(=O)(=O)c1ccc(Nc2cc3c(C#Cc4cnn(CC(F)(F)F)c4)nccc3cn2)cc1.
What is the InChIKey of N-(4-methylsulfonylphenyl)-5-[2-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]ethynyl]-2,6-naphthyridin-3-amine?
The InChIKey is GSLGLYXGGINIOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F3N5O2S/c1-33(31,32)18-5-3-17(4-6-18)29-21-10-19-16(12-27-21)8-9-26-20(19)7-2-15-11-28-30(13-15)14-22(23,24)25/h3-6,8-13H,14H2,1H3,(H,27,29).
What are the key properties of N-(4-methylsulfonylphenyl)-5-[2-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]ethynyl]-2,6-naphthyridin-3-amine?
N-(4-methylsulfonylphenyl)-5-[2-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]ethynyl]-2,6-naphthyridin-3-amine has a molecular weight of 471.46 g/mol, XLogP of 3.94, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methylsulfonylphenyl)-5-[2-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]ethynyl]-2,6-naphthyridin-3-amine is sourced from PubChem (CID 172600851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).