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

C24H20F4N6 — CID 156536980

IUPAC7-fluoro-1-methyl-5-[5-(4,4,4-trifluoro-3,3-dimethylbut-1-ynyl)-3,4-dihydro-2H-1,7-naphthyridin-1-yl]-[1,2,4]triazolo[4,3-a]quinazoline
SMILESCc1nnc2nc(N3CCCc4c(C#CC(C)(C)C(F)(F)F)cncc43)c3cc(F)ccc3n12
InChIInChI=1S/C24H20F4N6/c1-14-31-32-22-30-21(18-11-16(25)6-7-19(18)34(14)22)33-10-4-5-17-15(12-29-13-20(17)33)8-9-23(2,3)24(26,27)28/h6-7,11-13H,4-5,10H2,1-3H3
InChIKeyFHNQIHJSDCBUCC-UHFFFAOYSA-N
MW468.46 g/mol
LogP5.14
Rot. Bonds1

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

7-fluoro-1-methyl-5-[5-(4,4,4-trifluoro-3,3-dimethylbut-1-ynyl)-3,4-dihydro-2H-1,7-naphthyridin-1-yl]-[1,2,4]triazolo[4,3-a]quinazoline (PubChem CID 156536980) has the molecular formula C24H20F4N6 and a molecular weight of 468.46 g/mol. Its IUPAC name is 7-fluoro-1-methyl-5-[5-(4,4,4-trifluoro-3,3-dimethylbut-1-ynyl)-3,4-dihydro-2H-1,7-naphthyridin-1-yl]-[1,2,4]triazolo[4,3-a]quinazoline.

Molecular Properties

Compound Name7-fluoro-1-methyl-5-[5-(4,4,4-trifluoro-3,3-dimethylbut-1-ynyl)-3,4-dihydro-2H-1,7-naphthyridin-1-yl]-[1,2,4]triazolo[4,3-a]quinazoline
PubChem CID156536980
Molecular FormulaC24H20F4N6
Molecular Weight468.46 g/mol
Exact Mass468.17
IUPAC Name7-fluoro-1-methyl-5-[5-(4,4,4-trifluoro-3,3-dimethylbut-1-ynyl)-3,4-dihydro-2H-1,7-naphthyridin-1-yl]-[1,2,4]triazolo[4,3-a]quinazoline
SMILESCc1nnc2nc(N3CCCc4c(C#CC(C)(C)C(F)(F)F)cncc43)c3cc(F)ccc3n12
InChIInChI=1S/C24H20F4N6/c1-14-31-32-22-30-21(18-11-16(25)6-7-19(18)34(14)22)33-10-4-5-17-15(12-29-13-20(17)33)8-9-23(2,3)24(26,27)28/h6-7,11-13H,4-5,10H2,1-3H3
InChIKeyFHNQIHJSDCBUCC-UHFFFAOYSA-N
XLogP5.14
TPSA59.21 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.46
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Related Compounds

6-[Difluoro-[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl]methyl]quinoline
CID 127045762
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
N-(2,6-dimethylphenyl)-12-piperazin-1-yl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-amine
CID 19605714
6-[Difluoro-[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl]methyl]quinoline
CID 57338725
6-[[8-Fluoro-6-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]methyl]quinoline
CID 71666369
5,7-Difluoro-6-[1-[5-(1-methylpyrazol-4-yl)imidazo[4,5-b]pyrazin-3-yl]ethyl]quinoline
CID 141370291
2-(1-Methyl-1H-imidazo[4,5-c]pyridin-2-yl)quinoline
CID 621221
4-[2-(4-Fluorophenyl)-7-(4-methylpiperazin-1-yl)-imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-ylamine
CID 24887878
6-[Difluoro-[6-(1-propylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl]methyl]quinoline
CID 127045833
7-Fluoro-3-(1-methylpyrazol-4-yl)-6-[1-(5-pyridin-4-yltriazolo[4,5-b]pyrazin-3-yl)ethyl]quinoline
CID 137632523
3-(1-Methylpyrazol-4-yl)-6-[1-(5-pyridin-4-yltriazolo[4,5-b]pyrazin-3-yl)ethyl]quinoline
CID 137636605

Frequently Asked Questions

What is the IUPAC name of 7-fluoro-1-methyl-5-[5-(4,4,4-trifluoro-3,3-dimethylbut-1-ynyl)-3,4-dihydro-2H-1,7-naphthyridin-1-yl]-[1,2,4]triazolo[4,3-a]quinazoline?
The IUPAC name of 7-fluoro-1-methyl-5-[5-(4,4,4-trifluoro-3,3-dimethylbut-1-ynyl)-3,4-dihydro-2H-1,7-naphthyridin-1-yl]-[1,2,4]triazolo[4,3-a]quinazoline (CID 156536980) is 7-fluoro-1-methyl-5-[5-(4,4,4-trifluoro-3,3-dimethylbut-1-ynyl)-3,4-dihydro-2H-1,7-naphthyridin-1-yl]-[1,2,4]triazolo[4,3-a]quinazoline.
What is the SMILES notation for 7-fluoro-1-methyl-5-[5-(4,4,4-trifluoro-3,3-dimethylbut-1-ynyl)-3,4-dihydro-2H-1,7-naphthyridin-1-yl]-[1,2,4]triazolo[4,3-a]quinazoline?
The canonical SMILES for 7-fluoro-1-methyl-5-[5-(4,4,4-trifluoro-3,3-dimethylbut-1-ynyl)-3,4-dihydro-2H-1,7-naphthyridin-1-yl]-[1,2,4]triazolo[4,3-a]quinazoline is Cc1nnc2nc(N3CCCc4c(C#CC(C)(C)C(F)(F)F)cncc43)c3cc(F)ccc3n12.
What is the InChIKey of 7-fluoro-1-methyl-5-[5-(4,4,4-trifluoro-3,3-dimethylbut-1-ynyl)-3,4-dihydro-2H-1,7-naphthyridin-1-yl]-[1,2,4]triazolo[4,3-a]quinazoline?
The InChIKey is FHNQIHJSDCBUCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F4N6/c1-14-31-32-22-30-21(18-11-16(25)6-7-19(18)34(14)22)33-10-4-5-17-15(12-29-13-20(17)33)8-9-23(2,3)24(26,27)28/h6-7,11-13H,4-5,10H2,1-3H3.
What are the key properties of 7-fluoro-1-methyl-5-[5-(4,4,4-trifluoro-3,3-dimethylbut-1-ynyl)-3,4-dihydro-2H-1,7-naphthyridin-1-yl]-[1,2,4]triazolo[4,3-a]quinazoline?
7-fluoro-1-methyl-5-[5-(4,4,4-trifluoro-3,3-dimethylbut-1-ynyl)-3,4-dihydro-2H-1,7-naphthyridin-1-yl]-[1,2,4]triazolo[4,3-a]quinazoline has a molecular weight of 468.46 g/mol, XLogP of 5.14, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-1-methyl-5-[5-(4,4,4-trifluoro-3,3-dimethylbut-1-ynyl)-3,4-dihydro-2H-1,7-naphthyridin-1-yl]-[1,2,4]triazolo[4,3-a]quinazoline is sourced from PubChem (CID 156536980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).