4-(2-pyridin-3-ylethynyl)-6-(2,2,2-trifluoroethylamino)-2H-pyrido[4,3-c][1,6]naphthyridin-1-one

C20H12F3N5O — CID 59375661

IUPAC4-(2-pyridin-3-ylethynyl)-6-(2,2,2-trifluoroethylamino)-2H-pyrido[4,3-c][1,6]naphthyridin-1-one
SMILESO=c1[nH]cc(C#Cc2cccnc2)c2nc(NCC(F)(F)F)c3ccncc3c12
InChIInChI=1S/C20H12F3N5O/c21-20(22,23)11-27-18-14-5-7-25-10-15(14)16-17(28-18)13(9-26-19(16)29)4-3-12-2-1-6-24-8-12/h1-2,5-10H,11H2,(H,26,29)(H,27,28)
InChIKeyKGQFIRHIVCSGIQ-UHFFFAOYSA-N
MW395.34 g/mol
LogP3.24
Rot. Bonds2

About 4-(2-pyridin-3-ylethynyl)-6-(2,2,2-trifluoroethylamino)-2H-pyrido[4,3-c][1,6]naphthyridin-1-one

4-(2-pyridin-3-ylethynyl)-6-(2,2,2-trifluoroethylamino)-2H-pyrido[4,3-c][1,6]naphthyridin-1-one (PubChem CID 59375661) has the molecular formula C20H12F3N5O and a molecular weight of 395.34 g/mol. Its IUPAC name is 4-(2-pyridin-3-ylethynyl)-6-(2,2,2-trifluoroethylamino)-2H-pyrido[4,3-c][1,6]naphthyridin-1-one.

Molecular Properties

Compound Name4-(2-pyridin-3-ylethynyl)-6-(2,2,2-trifluoroethylamino)-2H-pyrido[4,3-c][1,6]naphthyridin-1-one
PubChem CID59375661
Molecular FormulaC20H12F3N5O
Molecular Weight395.34 g/mol
Exact Mass395.10
IUPAC Name4-(2-pyridin-3-ylethynyl)-6-(2,2,2-trifluoroethylamino)-2H-pyrido[4,3-c][1,6]naphthyridin-1-one
SMILESO=c1[nH]cc(C#Cc2cccnc2)c2nc(NCC(F)(F)F)c3ccncc3c12
InChIInChI=1S/C20H12F3N5O/c21-20(22,23)11-27-18-14-5-7-25-10-15(14)16-17(28-18)13(9-26-19(16)29)4-3-12-2-1-6-24-8-12/h1-2,5-10H,11H2,(H,26,29)(H,27,28)
InChIKeyKGQFIRHIVCSGIQ-UHFFFAOYSA-N
XLogP3.24
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.34
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

6-(2,2,2-trifluoroethylamino)-2H-pyrido[4,3-c][1,6]naphthyridin-1-one
CID 25097797
9-bromo-6-[[(3S)-1-methylsulfonylpiperidin-3-yl]amino]-4-(2-pyridin-3-ylethynyl)-2H-benzo[c][1,6]naphthyridin-1-one
CID 59375634
5-nitro-N-(2,2,2-trifluoroethyl)isoquinolin-8-amine
CID 103141219
3-(2-naphthalen-1-ylethynyl)pyridine
CID 18947806
9-bromo-6-(3,3-dimethylbutan-2-ylamino)-4-[2-(2-methylphenyl)ethynyl]-2H-benzo[c][1,6]naphthyridin-1-one
CID 59375663
9-bromo-6-(3,3-dimethylbutan-2-ylamino)-4-pyridin-3-yl-2H-benzo[c][1,6]naphthyridin-1-one
CID 70878034
2-(2,2,2-trifluoroethylamino)pyridine-3-carbonitrile
CID 24690844
2-[[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]amino]-9H-[1,3]thiazolo[5,4-f][2,9]phenanthrolin-8-one
CID 87508485
9-bromo-6-(ethylamino)-4-methyl-2H-benzo[c][1,6]naphthyridin-1-one
CID 145475335
3-pyridin-3-ylprop-2-ynoic acid;hydrochloride
CID 119081448
N-[4-(pyridin-3-ylmethylamino)-6-(2,2,2-trifluoroethylamino)-1,3,5-triazin-2-yl]hydroxylamine
CID 134108507
2-(2-pyridin-3-ylethynyl)benzaldehyde
CID 163461289

Frequently Asked Questions

What is the IUPAC name of 4-(2-pyridin-3-ylethynyl)-6-(2,2,2-trifluoroethylamino)-2H-pyrido[4,3-c][1,6]naphthyridin-1-one?
The IUPAC name of 4-(2-pyridin-3-ylethynyl)-6-(2,2,2-trifluoroethylamino)-2H-pyrido[4,3-c][1,6]naphthyridin-1-one (CID 59375661) is 4-(2-pyridin-3-ylethynyl)-6-(2,2,2-trifluoroethylamino)-2H-pyrido[4,3-c][1,6]naphthyridin-1-one.
What is the SMILES notation for 4-(2-pyridin-3-ylethynyl)-6-(2,2,2-trifluoroethylamino)-2H-pyrido[4,3-c][1,6]naphthyridin-1-one?
The canonical SMILES for 4-(2-pyridin-3-ylethynyl)-6-(2,2,2-trifluoroethylamino)-2H-pyrido[4,3-c][1,6]naphthyridin-1-one is O=c1[nH]cc(C#Cc2cccnc2)c2nc(NCC(F)(F)F)c3ccncc3c12.
What is the InChIKey of 4-(2-pyridin-3-ylethynyl)-6-(2,2,2-trifluoroethylamino)-2H-pyrido[4,3-c][1,6]naphthyridin-1-one?
The InChIKey is KGQFIRHIVCSGIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12F3N5O/c21-20(22,23)11-27-18-14-5-7-25-10-15(14)16-17(28-18)13(9-26-19(16)29)4-3-12-2-1-6-24-8-12/h1-2,5-10H,11H2,(H,26,29)(H,27,28).
What are the key properties of 4-(2-pyridin-3-ylethynyl)-6-(2,2,2-trifluoroethylamino)-2H-pyrido[4,3-c][1,6]naphthyridin-1-one?
4-(2-pyridin-3-ylethynyl)-6-(2,2,2-trifluoroethylamino)-2H-pyrido[4,3-c][1,6]naphthyridin-1-one has a molecular weight of 395.34 g/mol, XLogP of 3.24, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-pyridin-3-ylethynyl)-6-(2,2,2-trifluoroethylamino)-2H-pyrido[4,3-c][1,6]naphthyridin-1-one is sourced from PubChem (CID 59375661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).