5-[2-[6-(difluoromethyl)-3-pyridinyl]ethynyl]-N-(4-methylsulfonylphenyl)-2,6-naphthyridin-3-amine

C23H16F2N4O2S — CID 172600378

IUPAC5-[2-[6-(difluoromethyl)-3-pyridinyl]ethynyl]-N-(4-methylsulfonylphenyl)-2,6-naphthyridin-3-amine
SMILESCS(=O)(=O)c1ccc(Nc2cc3c(C#Cc4ccc(C(F)F)nc4)nccc3cn2)cc1
InChIInChI=1S/C23H16F2N4O2S/c1-32(30,31)18-6-4-17(5-7-18)29-22-12-19-16(14-28-22)10-11-26-20(19)8-2-15-3-9-21(23(24)25)27-13-15/h3-7,9-14,23H,1H3,(H,28,29)
InChIKeyCCJBYTPUSZJWDT-UHFFFAOYSA-N
MW450.47 g/mol
LogP4.51
Rot. Bonds4

About 5-[2-[6-(difluoromethyl)-3-pyridinyl]ethynyl]-N-(4-methylsulfonylphenyl)-2,6-naphthyridin-3-amine

5-[2-[6-(difluoromethyl)-3-pyridinyl]ethynyl]-N-(4-methylsulfonylphenyl)-2,6-naphthyridin-3-amine (PubChem CID 172600378) has the molecular formula C23H16F2N4O2S and a molecular weight of 450.47 g/mol. Its IUPAC name is 5-[2-[6-(difluoromethyl)-3-pyridinyl]ethynyl]-N-(4-methylsulfonylphenyl)-2,6-naphthyridin-3-amine.

Molecular Properties

Compound Name5-[2-[6-(difluoromethyl)-3-pyridinyl]ethynyl]-N-(4-methylsulfonylphenyl)-2,6-naphthyridin-3-amine
PubChem CID172600378
Molecular FormulaC23H16F2N4O2S
Molecular Weight450.47 g/mol
Exact Mass450.10
IUPAC Name5-[2-[6-(difluoromethyl)-3-pyridinyl]ethynyl]-N-(4-methylsulfonylphenyl)-2,6-naphthyridin-3-amine
SMILESCS(=O)(=O)c1ccc(Nc2cc3c(C#Cc4ccc(C(F)F)nc4)nccc3cn2)cc1
InChIInChI=1S/C23H16F2N4O2S/c1-32(30,31)18-6-4-17(5-7-18)29-22-12-19-16(14-28-22)10-11-26-20(19)8-2-15-3-9-21(23(24)25)27-13-15/h3-7,9-14,23H,1H3,(H,28,29)
InChIKeyCCJBYTPUSZJWDT-UHFFFAOYSA-N
XLogP4.51
TPSA84.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.47
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[7-(4-methylsulfonylanilino)-2,6-naphthyridin-1-yl]ethynyl]-1H-pyridin-2-one
CID 172600323
5-[2-(2-methoxy-4-pyridinyl)ethynyl]-N-(4-methylsulfonylphenyl)-2,6-naphthyridin-3-amine
CID 172600118
5-[2-(1,3-benzodioxol-5-yl)ethynyl]-N-(4-methylsulfonylphenyl)-2,6-naphthyridin-3-amine
CID 172600888
5-[2-(3,5-dimethylpyrazin-2-yl)ethynyl]-N-(4-methylsulfonylphenyl)-2,6-naphthyridin-3-amine
CID 172600763
N-(4-methylsulfonylphenyl)-5-[2-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]ethynyl]-2,6-naphthyridin-3-amine
CID 172600851
5-[2-(5-amino-3-chloropyrazin-2-yl)ethynyl]-N-(4-methylsulfonylphenyl)-2,6-naphthyridin-3-amine
CID 172600972
4-[[5-[2-[4-(4-methylpiperazin-1-yl)phenyl]ethynyl]-2,6-naphthyridin-3-yl]amino]benzenesulfonic acid
CID 172600003
5-iodo-N-(4-methylsulfonylphenyl)-2,6-naphthyridin-3-amine
CID 172600310
N-(4-methylsulfonylphenyl)-5-(1,2,3,6-tetrahydropyridin-4-yl)-2,6-naphthyridin-3-amine
CID 172600767
cis-(1S,3R)-3-[7-(4-methylsulfonylanilino)-2,6-naphthyridin-1-yl]cyclohexan-1-ol
CID 172600044
3,3-diethyl-6-[2-[7-(4-methylsulfanylanilino)-2,6-naphthyridin-1-yl]ethynyl]-1H-indol-2-one
CID 172601226

Frequently Asked Questions

What is the IUPAC name of 5-[2-[6-(difluoromethyl)-3-pyridinyl]ethynyl]-N-(4-methylsulfonylphenyl)-2,6-naphthyridin-3-amine?
The IUPAC name of 5-[2-[6-(difluoromethyl)-3-pyridinyl]ethynyl]-N-(4-methylsulfonylphenyl)-2,6-naphthyridin-3-amine (CID 172600378) is 5-[2-[6-(difluoromethyl)-3-pyridinyl]ethynyl]-N-(4-methylsulfonylphenyl)-2,6-naphthyridin-3-amine.
What is the SMILES notation for 5-[2-[6-(difluoromethyl)-3-pyridinyl]ethynyl]-N-(4-methylsulfonylphenyl)-2,6-naphthyridin-3-amine?
The canonical SMILES for 5-[2-[6-(difluoromethyl)-3-pyridinyl]ethynyl]-N-(4-methylsulfonylphenyl)-2,6-naphthyridin-3-amine is CS(=O)(=O)c1ccc(Nc2cc3c(C#Cc4ccc(C(F)F)nc4)nccc3cn2)cc1.
What is the InChIKey of 5-[2-[6-(difluoromethyl)-3-pyridinyl]ethynyl]-N-(4-methylsulfonylphenyl)-2,6-naphthyridin-3-amine?
The InChIKey is CCJBYTPUSZJWDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16F2N4O2S/c1-32(30,31)18-6-4-17(5-7-18)29-22-12-19-16(14-28-22)10-11-26-20(19)8-2-15-3-9-21(23(24)25)27-13-15/h3-7,9-14,23H,1H3,(H,28,29).
What are the key properties of 5-[2-[6-(difluoromethyl)-3-pyridinyl]ethynyl]-N-(4-methylsulfonylphenyl)-2,6-naphthyridin-3-amine?
5-[2-[6-(difluoromethyl)-3-pyridinyl]ethynyl]-N-(4-methylsulfonylphenyl)-2,6-naphthyridin-3-amine has a molecular weight of 450.47 g/mol, XLogP of 4.51, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[6-(difluoromethyl)-3-pyridinyl]ethynyl]-N-(4-methylsulfonylphenyl)-2,6-naphthyridin-3-amine is sourced from PubChem (CID 172600378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).