5-[5-(2-cyclobutylethynyl)-3,4-dihydro-2H-1,7-naphthyridin-1-yl]-6,7-difluoro-[1,2,4]triazolo[4,3-a]quinazoline

C23H18F2N6 — CID 166548965

IUPAC5-[5-(2-cyclobutylethynyl)-3,4-dihydro-2H-1,7-naphthyridin-1-yl]-6,7-difluoro-[1,2,4]triazolo[4,3-a]quinazoline
SMILESFc1ccc2c(c(N3CCCc4c(C#CC5CCC5)cncc43)nc3nncn32)c1F
InChIInChI=1S/C23H18F2N6/c24-17-8-9-18-20(21(17)25)22(28-23-29-27-13-31(18)23)30-10-2-5-16-15(11-26-12-19(16)30)7-6-14-3-1-4-14/h8-9,11-14H,1-5,10H2
InChIKeyRWCQOZDQHZUJHL-UHFFFAOYSA-N
MW416.44 g/mol
LogP4.19
Rot. Bonds1

About 5-[5-(2-cyclobutylethynyl)-3,4-dihydro-2H-1,7-naphthyridin-1-yl]-6,7-difluoro-[1,2,4]triazolo[4,3-a]quinazoline

5-[5-(2-cyclobutylethynyl)-3,4-dihydro-2H-1,7-naphthyridin-1-yl]-6,7-difluoro-[1,2,4]triazolo[4,3-a]quinazoline (PubChem CID 166548965) has the molecular formula C23H18F2N6 and a molecular weight of 416.44 g/mol. Its IUPAC name is 5-[5-(2-cyclobutylethynyl)-3,4-dihydro-2H-1,7-naphthyridin-1-yl]-6,7-difluoro-[1,2,4]triazolo[4,3-a]quinazoline.

Molecular Properties

Compound Name5-[5-(2-cyclobutylethynyl)-3,4-dihydro-2H-1,7-naphthyridin-1-yl]-6,7-difluoro-[1,2,4]triazolo[4,3-a]quinazoline
PubChem CID166548965
Molecular FormulaC23H18F2N6
Molecular Weight416.44 g/mol
Exact Mass416.16
IUPAC Name5-[5-(2-cyclobutylethynyl)-3,4-dihydro-2H-1,7-naphthyridin-1-yl]-6,7-difluoro-[1,2,4]triazolo[4,3-a]quinazoline
SMILESFc1ccc2c(c(N3CCCc4c(C#CC5CCC5)cncc43)nc3nncn32)c1F
InChIInChI=1S/C23H18F2N6/c24-17-8-9-18-20(21(17)25)22(28-23-29-27-13-31(18)23)30-10-2-5-16-15(11-26-12-19(16)30)7-6-14-3-1-4-14/h8-9,11-14H,1-5,10H2
InChIKeyRWCQOZDQHZUJHL-UHFFFAOYSA-N
XLogP4.19
TPSA59.21 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.44
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 5-[5-(2-cyclobutylethynyl)-3,4-dihydro-2H-1,7-naphthyridin-1-yl]-6,7-difluoro-[1,2,4]triazolo[4,3-a]quinazoline with MolForge

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Related Compounds

4-[6-[4-(4-Methylpiperazin-1-yl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]quinoline
CID 60182364
6-(4-Benzylpiperazino)pyrido(3,2-e)pyrrolo(1,2-a)pyrazine
CID 9841032
5,7-Difluoro-3-(1-methylpyrazol-4-yl)-6-[1-(5-pyridin-4-yltriazolo[4,5-b]pyrazin-3-yl)ethyl]quinoline
CID 137652089
7-[4-[(4-Fluorophenyl)methyl]piperazin-1-yl]-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene
CID 10666301
6-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-N,8-dimethyl-3,5,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-13-amine
CID 11270541
6-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-N,N,8-trimethyl-3,5,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-13-amine
CID 11293909
6-[4-[2-(3,4-Difluorophenyl)ethyl]piperazin-1-yl]-8-methyl-3,5,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
CID 11304370
3-Cyclobutyl-1-(2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-8-amine
CID 11632540
6,8-Difluoro-3,4-dimethyl-1-(4-methyl-3-pyridinyl)imidazo[1,5-a]quinoxaline
CID 42630068
6,8-Difluoro-3,4-dimethyl-1-(3-methyl-4-pyridinyl)imidazo[1,5-a]quinoxaline
CID 42630069
1-(2-Phenylquinolin-7-yl)-3-(3-piperidin-1-ylcyclobutyl)imidazo[1,5-a]pyrazin-8-amine
CID 44451470
8-Fluoro-3,4-dimethyl-1-(4-methyl-3-pyridinyl)imidazo[1,5-a]quinoxaline
CID 56648765

Frequently Asked Questions

What is the IUPAC name of 5-[5-(2-cyclobutylethynyl)-3,4-dihydro-2H-1,7-naphthyridin-1-yl]-6,7-difluoro-[1,2,4]triazolo[4,3-a]quinazoline?
The IUPAC name of 5-[5-(2-cyclobutylethynyl)-3,4-dihydro-2H-1,7-naphthyridin-1-yl]-6,7-difluoro-[1,2,4]triazolo[4,3-a]quinazoline (CID 166548965) is 5-[5-(2-cyclobutylethynyl)-3,4-dihydro-2H-1,7-naphthyridin-1-yl]-6,7-difluoro-[1,2,4]triazolo[4,3-a]quinazoline.
What is the SMILES notation for 5-[5-(2-cyclobutylethynyl)-3,4-dihydro-2H-1,7-naphthyridin-1-yl]-6,7-difluoro-[1,2,4]triazolo[4,3-a]quinazoline?
The canonical SMILES for 5-[5-(2-cyclobutylethynyl)-3,4-dihydro-2H-1,7-naphthyridin-1-yl]-6,7-difluoro-[1,2,4]triazolo[4,3-a]quinazoline is Fc1ccc2c(c(N3CCCc4c(C#CC5CCC5)cncc43)nc3nncn32)c1F.
What is the InChIKey of 5-[5-(2-cyclobutylethynyl)-3,4-dihydro-2H-1,7-naphthyridin-1-yl]-6,7-difluoro-[1,2,4]triazolo[4,3-a]quinazoline?
The InChIKey is RWCQOZDQHZUJHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F2N6/c24-17-8-9-18-20(21(17)25)22(28-23-29-27-13-31(18)23)30-10-2-5-16-15(11-26-12-19(16)30)7-6-14-3-1-4-14/h8-9,11-14H,1-5,10H2.
What are the key properties of 5-[5-(2-cyclobutylethynyl)-3,4-dihydro-2H-1,7-naphthyridin-1-yl]-6,7-difluoro-[1,2,4]triazolo[4,3-a]quinazoline?
5-[5-(2-cyclobutylethynyl)-3,4-dihydro-2H-1,7-naphthyridin-1-yl]-6,7-difluoro-[1,2,4]triazolo[4,3-a]quinazoline has a molecular weight of 416.44 g/mol, XLogP of 4.19, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-(2-cyclobutylethynyl)-3,4-dihydro-2H-1,7-naphthyridin-1-yl]-6,7-difluoro-[1,2,4]triazolo[4,3-a]quinazoline is sourced from PubChem (CID 166548965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).