7-fluoro-1-methyl-5-[5-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]-3,4-dihydro-2H-1,7-naphthyridin-1-yl]-[1,2,4]triazolo[4,3-a]quinazoline

C24H18F4N6 — CID 156537067

IUPAC7-fluoro-1-methyl-5-[5-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]-3,4-dihydro-2H-1,7-naphthyridin-1-yl]-[1,2,4]triazolo[4,3-a]quinazoline
SMILESCc1nnc2nc(N3CCCc4c(C#CC5(C(F)(F)F)CC5)cncc43)c3cc(F)ccc3n12
InChIInChI=1S/C24H18F4N6/c1-14-31-32-22-30-21(18-11-16(25)4-5-19(18)34(14)22)33-10-2-3-17-15(12-29-13-20(17)33)6-7-23(8-9-23)24(26,27)28/h4-5,11-13H,2-3,8-10H2,1H3
InChIKeyFSNMZAYKFSBTJX-UHFFFAOYSA-N
MW466.44 g/mol
LogP4.90
Rot. Bonds1

About 7-fluoro-1-methyl-5-[5-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]-3,4-dihydro-2H-1,7-naphthyridin-1-yl]-[1,2,4]triazolo[4,3-a]quinazoline

7-fluoro-1-methyl-5-[5-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]-3,4-dihydro-2H-1,7-naphthyridin-1-yl]-[1,2,4]triazolo[4,3-a]quinazoline (PubChem CID 156537067) has the molecular formula C24H18F4N6 and a molecular weight of 466.44 g/mol. Its IUPAC name is 7-fluoro-1-methyl-5-[5-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]-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-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]-3,4-dihydro-2H-1,7-naphthyridin-1-yl]-[1,2,4]triazolo[4,3-a]quinazoline
PubChem CID156537067
Molecular FormulaC24H18F4N6
Molecular Weight466.44 g/mol
Exact Mass466.15
IUPAC Name7-fluoro-1-methyl-5-[5-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]-3,4-dihydro-2H-1,7-naphthyridin-1-yl]-[1,2,4]triazolo[4,3-a]quinazoline
SMILESCc1nnc2nc(N3CCCc4c(C#CC5(C(F)(F)F)CC5)cncc43)c3cc(F)ccc3n12
InChIInChI=1S/C24H18F4N6/c1-14-31-32-22-30-21(18-11-16(25)4-5-19(18)34(14)22)33-10-2-3-17-15(12-29-13-20(17)33)6-7-23(8-9-23)24(26,27)28/h4-5,11-13H,2-3,8-10H2,1H3
InChIKeyFSNMZAYKFSBTJX-UHFFFAOYSA-N
XLogP4.90
TPSA59.21 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.44
LogP ≤ 54.90
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-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]-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

4-[6-[4-(4-Methylpiperazin-1-yl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]quinoline
CID 60182364
6-[[8-Fluoro-6-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]methyl]quinoline
CID 71666369
7-Fluoro-3-(1-methylpyrazol-4-yl)-6-[1-(5-pyridin-4-yltriazolo[4,5-b]pyrazin-3-yl)ethyl]quinoline
CID 137632523
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,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
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
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
2-Methyl-5-(2-(1-methyl-4-phenyl-1H-imidazol-2-yl)-ethyl)pyrazolo[1,5-c]quinazoline
CID 50993859
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 7-fluoro-1-methyl-5-[5-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]-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-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]-3,4-dihydro-2H-1,7-naphthyridin-1-yl]-[1,2,4]triazolo[4,3-a]quinazoline (CID 156537067) is 7-fluoro-1-methyl-5-[5-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]-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-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]-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-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]-3,4-dihydro-2H-1,7-naphthyridin-1-yl]-[1,2,4]triazolo[4,3-a]quinazoline is Cc1nnc2nc(N3CCCc4c(C#CC5(C(F)(F)F)CC5)cncc43)c3cc(F)ccc3n12.
What is the InChIKey of 7-fluoro-1-methyl-5-[5-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]-3,4-dihydro-2H-1,7-naphthyridin-1-yl]-[1,2,4]triazolo[4,3-a]quinazoline?
The InChIKey is FSNMZAYKFSBTJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F4N6/c1-14-31-32-22-30-21(18-11-16(25)4-5-19(18)34(14)22)33-10-2-3-17-15(12-29-13-20(17)33)6-7-23(8-9-23)24(26,27)28/h4-5,11-13H,2-3,8-10H2,1H3.
What are the key properties of 7-fluoro-1-methyl-5-[5-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]-3,4-dihydro-2H-1,7-naphthyridin-1-yl]-[1,2,4]triazolo[4,3-a]quinazoline?
7-fluoro-1-methyl-5-[5-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]-3,4-dihydro-2H-1,7-naphthyridin-1-yl]-[1,2,4]triazolo[4,3-a]quinazoline has a molecular weight of 466.44 g/mol, XLogP of 4.90, 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-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]-3,4-dihydro-2H-1,7-naphthyridin-1-yl]-[1,2,4]triazolo[4,3-a]quinazoline is sourced from PubChem (CID 156537067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).