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

C24H19F3N6 — CID 156536847

IUPAC5-[5-[2-[1-(difluoromethyl)cyclopropyl]ethynyl]-3,4-dihydro-2H-1,7-naphthyridin-1-yl]-7-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazoline
SMILESCc1nnc2nc(N3CCCc4c(C#CC5(C(F)F)CC5)cncc43)c3cc(F)ccc3n12
InChIInChI=1S/C24H19F3N6/c1-14-30-31-23-29-21(18-11-16(25)4-5-19(18)33(14)23)32-10-2-3-17-15(12-28-13-20(17)32)6-7-24(8-9-24)22(26)27/h4-5,11-13,22H,2-3,8-10H2,1H3
InChIKeyZEPKGCSZGFVMEJ-UHFFFAOYSA-N
MW448.45 g/mol
LogP4.60
Rot. Bonds2

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

5-[5-[2-[1-(difluoromethyl)cyclopropyl]ethynyl]-3,4-dihydro-2H-1,7-naphthyridin-1-yl]-7-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazoline (PubChem CID 156536847) has the molecular formula C24H19F3N6 and a molecular weight of 448.45 g/mol. Its IUPAC name is 5-[5-[2-[1-(difluoromethyl)cyclopropyl]ethynyl]-3,4-dihydro-2H-1,7-naphthyridin-1-yl]-7-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazoline.

Molecular Properties

Compound Name5-[5-[2-[1-(difluoromethyl)cyclopropyl]ethynyl]-3,4-dihydro-2H-1,7-naphthyridin-1-yl]-7-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazoline
PubChem CID156536847
Molecular FormulaC24H19F3N6
Molecular Weight448.45 g/mol
Exact Mass448.16
IUPAC Name5-[5-[2-[1-(difluoromethyl)cyclopropyl]ethynyl]-3,4-dihydro-2H-1,7-naphthyridin-1-yl]-7-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazoline
SMILESCc1nnc2nc(N3CCCc4c(C#CC5(C(F)F)CC5)cncc43)c3cc(F)ccc3n12
InChIInChI=1S/C24H19F3N6/c1-14-30-31-23-29-21(18-11-16(25)4-5-19(18)33(14)23)32-10-2-3-17-15(12-28-13-20(17)32)6-7-24(8-9-24)22(26)27/h4-5,11-13,22H,2-3,8-10H2,1H3
InChIKeyZEPKGCSZGFVMEJ-UHFFFAOYSA-N
XLogP4.60
TPSA59.21 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.45
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 5-[5-[2-[1-(difluoromethyl)cyclopropyl]ethynyl]-3,4-dihydro-2H-1,7-naphthyridin-1-yl]-7-fluoro-1-methyl-[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
6-[[8-Fluoro-6-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]methyl]quinoline
CID 71666369
2-(1-Methyl-1H-imidazo[4,5-c]pyridin-2-yl)quinoline
CID 621221
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
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
N-[[5-(4-methylpiperazin-1-yl)imidazo[1,2-a]pyridin-2-yl]methyl]-N-(2,2,2-trifluoroethyl)-5,6,7,8-tetrahydroquinolin-8-amine
CID 11554349

Frequently Asked Questions

What is the IUPAC name of 5-[5-[2-[1-(difluoromethyl)cyclopropyl]ethynyl]-3,4-dihydro-2H-1,7-naphthyridin-1-yl]-7-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazoline?
The IUPAC name of 5-[5-[2-[1-(difluoromethyl)cyclopropyl]ethynyl]-3,4-dihydro-2H-1,7-naphthyridin-1-yl]-7-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazoline (CID 156536847) is 5-[5-[2-[1-(difluoromethyl)cyclopropyl]ethynyl]-3,4-dihydro-2H-1,7-naphthyridin-1-yl]-7-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazoline.
What is the SMILES notation for 5-[5-[2-[1-(difluoromethyl)cyclopropyl]ethynyl]-3,4-dihydro-2H-1,7-naphthyridin-1-yl]-7-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazoline?
The canonical SMILES for 5-[5-[2-[1-(difluoromethyl)cyclopropyl]ethynyl]-3,4-dihydro-2H-1,7-naphthyridin-1-yl]-7-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazoline is Cc1nnc2nc(N3CCCc4c(C#CC5(C(F)F)CC5)cncc43)c3cc(F)ccc3n12.
What is the InChIKey of 5-[5-[2-[1-(difluoromethyl)cyclopropyl]ethynyl]-3,4-dihydro-2H-1,7-naphthyridin-1-yl]-7-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazoline?
The InChIKey is ZEPKGCSZGFVMEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F3N6/c1-14-30-31-23-29-21(18-11-16(25)4-5-19(18)33(14)23)32-10-2-3-17-15(12-28-13-20(17)32)6-7-24(8-9-24)22(26)27/h4-5,11-13,22H,2-3,8-10H2,1H3.
What are the key properties of 5-[5-[2-[1-(difluoromethyl)cyclopropyl]ethynyl]-3,4-dihydro-2H-1,7-naphthyridin-1-yl]-7-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazoline?
5-[5-[2-[1-(difluoromethyl)cyclopropyl]ethynyl]-3,4-dihydro-2H-1,7-naphthyridin-1-yl]-7-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazoline has a molecular weight of 448.45 g/mol, XLogP of 4.60, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[2-[1-(difluoromethyl)cyclopropyl]ethynyl]-3,4-dihydro-2H-1,7-naphthyridin-1-yl]-7-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazoline is sourced from PubChem (CID 156536847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).