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

C24H19F5N6 — CID 166549254

IUPAC6,7-difluoro-1-methyl-5-[5-(4,4,4-trifluoro-3,3-dimethylbut-1-ynyl)-3,4-dihydro-2H-1,6-naphthyridin-1-yl]-[1,2,4]triazolo[4,3-a]quinazoline
SMILESCc1nnc2nc(N3CCCc4c3ccnc4C#CC(C)(C)C(F)(F)F)c3c(F)c(F)ccc3n12
InChIInChI=1S/C24H19F5N6/c1-13-32-33-22-31-21(19-18(35(13)22)7-6-15(25)20(19)26)34-12-4-5-14-16(30-11-9-17(14)34)8-10-23(2,3)24(27,28)29/h6-7,9,11H,4-5,12H2,1-3H3
InChIKeyYZDCBFUBSAOUBK-UHFFFAOYSA-N
MW486.45 g/mol
LogP5.28
Rot. Bonds1

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

6,7-difluoro-1-methyl-5-[5-(4,4,4-trifluoro-3,3-dimethylbut-1-ynyl)-3,4-dihydro-2H-1,6-naphthyridin-1-yl]-[1,2,4]triazolo[4,3-a]quinazoline (PubChem CID 166549254) has the molecular formula C24H19F5N6 and a molecular weight of 486.45 g/mol. Its IUPAC name is 6,7-difluoro-1-methyl-5-[5-(4,4,4-trifluoro-3,3-dimethylbut-1-ynyl)-3,4-dihydro-2H-1,6-naphthyridin-1-yl]-[1,2,4]triazolo[4,3-a]quinazoline.

Molecular Properties

Compound Name6,7-difluoro-1-methyl-5-[5-(4,4,4-trifluoro-3,3-dimethylbut-1-ynyl)-3,4-dihydro-2H-1,6-naphthyridin-1-yl]-[1,2,4]triazolo[4,3-a]quinazoline
PubChem CID166549254
Molecular FormulaC24H19F5N6
Molecular Weight486.45 g/mol
Exact Mass486.16
IUPAC Name6,7-difluoro-1-methyl-5-[5-(4,4,4-trifluoro-3,3-dimethylbut-1-ynyl)-3,4-dihydro-2H-1,6-naphthyridin-1-yl]-[1,2,4]triazolo[4,3-a]quinazoline
SMILESCc1nnc2nc(N3CCCc4c3ccnc4C#CC(C)(C)C(F)(F)F)c3c(F)c(F)ccc3n12
InChIInChI=1S/C24H19F5N6/c1-13-32-33-22-31-21(19-18(35(13)22)7-6-15(25)20(19)26)34-12-4-5-14-16(30-11-9-17(14)34)8-10-23(2,3)24(27,28)29/h6-7,9,11H,4-5,12H2,1-3H3
InChIKeyYZDCBFUBSAOUBK-UHFFFAOYSA-N
XLogP5.28
TPSA59.21 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.45
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-(Difluoro(6-(1-methyl-1H-pyrazol-4-yl)-1,2,4-triazolo(4,3-b)pyridazin-3-yl)methyl)quinoline
CID 46911863
4-[6-[4-(4-Methylpiperazin-1-yl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]quinoline
CID 60182364
1-(4-Piperidylmethyl)-3-(3-quinolyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 68263732
6-[Difluoro-(6-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]quinoline
CID 57654476
1-(propan-2-yl)-3-({3-[3-(trifluoromethyl)phenyl]isoquinolin-8-yl}ethynyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 132275094
4-(2-Methylpiperidin-1-yl)-2-pyridin-4-ylquinazoline
CID 659902
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
1-isopropyl-3-(quinolin-3-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 24905200
6-((8-Fluoro-6-phenyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methyl)quinoline
CID 44181146
6-(Difluoro(8-fluoro-6-(1-methyl-1H-pyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methyl)quinoline
CID 44181460
4-(6-Phenylpyrazolo[1,5-a]pyrimidin-3-yl)quinoline
CID 44223354

Frequently Asked Questions

What is the IUPAC name of 6,7-difluoro-1-methyl-5-[5-(4,4,4-trifluoro-3,3-dimethylbut-1-ynyl)-3,4-dihydro-2H-1,6-naphthyridin-1-yl]-[1,2,4]triazolo[4,3-a]quinazoline?
The IUPAC name of 6,7-difluoro-1-methyl-5-[5-(4,4,4-trifluoro-3,3-dimethylbut-1-ynyl)-3,4-dihydro-2H-1,6-naphthyridin-1-yl]-[1,2,4]triazolo[4,3-a]quinazoline (CID 166549254) is 6,7-difluoro-1-methyl-5-[5-(4,4,4-trifluoro-3,3-dimethylbut-1-ynyl)-3,4-dihydro-2H-1,6-naphthyridin-1-yl]-[1,2,4]triazolo[4,3-a]quinazoline.
What is the SMILES notation for 6,7-difluoro-1-methyl-5-[5-(4,4,4-trifluoro-3,3-dimethylbut-1-ynyl)-3,4-dihydro-2H-1,6-naphthyridin-1-yl]-[1,2,4]triazolo[4,3-a]quinazoline?
The canonical SMILES for 6,7-difluoro-1-methyl-5-[5-(4,4,4-trifluoro-3,3-dimethylbut-1-ynyl)-3,4-dihydro-2H-1,6-naphthyridin-1-yl]-[1,2,4]triazolo[4,3-a]quinazoline is Cc1nnc2nc(N3CCCc4c3ccnc4C#CC(C)(C)C(F)(F)F)c3c(F)c(F)ccc3n12.
What is the InChIKey of 6,7-difluoro-1-methyl-5-[5-(4,4,4-trifluoro-3,3-dimethylbut-1-ynyl)-3,4-dihydro-2H-1,6-naphthyridin-1-yl]-[1,2,4]triazolo[4,3-a]quinazoline?
The InChIKey is YZDCBFUBSAOUBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F5N6/c1-13-32-33-22-31-21(19-18(35(13)22)7-6-15(25)20(19)26)34-12-4-5-14-16(30-11-9-17(14)34)8-10-23(2,3)24(27,28)29/h6-7,9,11H,4-5,12H2,1-3H3.
What are the key properties of 6,7-difluoro-1-methyl-5-[5-(4,4,4-trifluoro-3,3-dimethylbut-1-ynyl)-3,4-dihydro-2H-1,6-naphthyridin-1-yl]-[1,2,4]triazolo[4,3-a]quinazoline?
6,7-difluoro-1-methyl-5-[5-(4,4,4-trifluoro-3,3-dimethylbut-1-ynyl)-3,4-dihydro-2H-1,6-naphthyridin-1-yl]-[1,2,4]triazolo[4,3-a]quinazoline has a molecular weight of 486.45 g/mol, XLogP of 5.28, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-difluoro-1-methyl-5-[5-(4,4,4-trifluoro-3,3-dimethylbut-1-ynyl)-3,4-dihydro-2H-1,6-naphthyridin-1-yl]-[1,2,4]triazolo[4,3-a]quinazoline is sourced from PubChem (CID 166549254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).