7-fluoro-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

C23H18F4N6 — CID 156537491

IUPAC7-fluoro-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
SMILESCC(C)(C#Cc1cncc2c1CCCN2c1nc2nncn2c2ccc(F)cc12)C(F)(F)F
InChIInChI=1S/C23H18F4N6/c1-22(2,23(25,26)27)8-7-14-11-28-12-19-16(14)4-3-9-32(19)20-17-10-15(24)5-6-18(17)33-13-29-31-21(33)30-20/h5-6,10-13H,3-4,9H2,1-2H3
InChIKeyMLZKKBZHNPXDAG-UHFFFAOYSA-N
MW454.43 g/mol
LogP4.84
Rot. Bonds1

About 7-fluoro-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-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 156537491) has the molecular formula C23H18F4N6 and a molecular weight of 454.43 g/mol. Its IUPAC name is 7-fluoro-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-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 CID156537491
Molecular FormulaC23H18F4N6
Molecular Weight454.43 g/mol
Exact Mass454.15
IUPAC Name7-fluoro-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
SMILESCC(C)(C#Cc1cncc2c1CCCN2c1nc2nncn2c2ccc(F)cc12)C(F)(F)F
InChIInChI=1S/C23H18F4N6/c1-22(2,23(25,26)27)8-7-14-11-28-12-19-16(14)4-3-9-32(19)20-17-10-15(24)5-6-18(17)33-13-29-31-21(33)30-20/h5-6,10-13H,3-4,9H2,1-2H3
InChIKeyMLZKKBZHNPXDAG-UHFFFAOYSA-N
XLogP4.84
TPSA59.21 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.43
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 7-fluoro-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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Frequently Asked Questions

What is the IUPAC name of 7-fluoro-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-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 156537491) is 7-fluoro-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-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-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 CC(C)(C#Cc1cncc2c1CCCN2c1nc2nncn2c2ccc(F)cc12)C(F)(F)F.
What is the InChIKey of 7-fluoro-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 MLZKKBZHNPXDAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F4N6/c1-22(2,23(25,26)27)8-7-14-11-28-12-19-16(14)4-3-9-32(19)20-17-10-15(24)5-6-18(17)33-13-29-31-21(33)30-20/h5-6,10-13H,3-4,9H2,1-2H3.
What are the key properties of 7-fluoro-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-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 454.43 g/mol, XLogP of 4.84, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-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 156537491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).