5-[5-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]-3,4-dihydro-2H-quinolin-1-yl]-[1,2,4]triazolo[4,3-a]quinazolin-8-amine

C24H19F3N6 — CID 156800743

IUPAC5-[5-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]-3,4-dihydro-2H-quinolin-1-yl]-[1,2,4]triazolo[4,3-a]quinazolin-8-amine
SMILESNc1ccc2c(N3CCCc4c(C#CC5(C(F)(F)F)CC5)cccc43)nc3nncn3c2c1
InChIInChI=1S/C24H19F3N6/c25-24(26,27)23(10-11-23)9-8-15-3-1-5-19-17(15)4-2-12-32(19)21-18-7-6-16(28)13-20(18)33-14-29-31-22(33)30-21/h1,3,5-7,13-14H,2,4,10-12,28H2
InChIKeyYFYQPMWAGARAHW-UHFFFAOYSA-N
MW448.45 g/mol
LogP4.64
Rot. Bonds1

About 5-[5-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]-3,4-dihydro-2H-quinolin-1-yl]-[1,2,4]triazolo[4,3-a]quinazolin-8-amine

5-[5-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]-3,4-dihydro-2H-quinolin-1-yl]-[1,2,4]triazolo[4,3-a]quinazolin-8-amine (PubChem CID 156800743) has the molecular formula C24H19F3N6 and a molecular weight of 448.45 g/mol. Its IUPAC name is 5-[5-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]-3,4-dihydro-2H-quinolin-1-yl]-[1,2,4]triazolo[4,3-a]quinazolin-8-amine.

Molecular Properties

Compound Name5-[5-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]-3,4-dihydro-2H-quinolin-1-yl]-[1,2,4]triazolo[4,3-a]quinazolin-8-amine
PubChem CID156800743
Molecular FormulaC24H19F3N6
Molecular Weight448.45 g/mol
Exact Mass448.16
IUPAC Name5-[5-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]-3,4-dihydro-2H-quinolin-1-yl]-[1,2,4]triazolo[4,3-a]quinazolin-8-amine
SMILESNc1ccc2c(N3CCCc4c(C#CC5(C(F)(F)F)CC5)cccc43)nc3nncn3c2c1
InChIInChI=1S/C24H19F3N6/c25-24(26,27)23(10-11-23)9-8-15-3-1-5-19-17(15)4-2-12-32(19)21-18-7-6-16(28)13-20(18)33-14-29-31-22(33)30-21/h1,3,5-7,13-14H,2,4,10-12,28H2
InChIKeyYFYQPMWAGARAHW-UHFFFAOYSA-N
XLogP4.64
TPSA72.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.45
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[5-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]-3,4-dihydro-2H-quinolin-1-yl]-[1,2,4]triazolo[4,3-a]quinazolin-8-amine?
The IUPAC name of 5-[5-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]-3,4-dihydro-2H-quinolin-1-yl]-[1,2,4]triazolo[4,3-a]quinazolin-8-amine (CID 156800743) is 5-[5-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]-3,4-dihydro-2H-quinolin-1-yl]-[1,2,4]triazolo[4,3-a]quinazolin-8-amine.
What is the SMILES notation for 5-[5-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]-3,4-dihydro-2H-quinolin-1-yl]-[1,2,4]triazolo[4,3-a]quinazolin-8-amine?
The canonical SMILES for 5-[5-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]-3,4-dihydro-2H-quinolin-1-yl]-[1,2,4]triazolo[4,3-a]quinazolin-8-amine is Nc1ccc2c(N3CCCc4c(C#CC5(C(F)(F)F)CC5)cccc43)nc3nncn3c2c1.
What is the InChIKey of 5-[5-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]-3,4-dihydro-2H-quinolin-1-yl]-[1,2,4]triazolo[4,3-a]quinazolin-8-amine?
The InChIKey is YFYQPMWAGARAHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F3N6/c25-24(26,27)23(10-11-23)9-8-15-3-1-5-19-17(15)4-2-12-32(19)21-18-7-6-16(28)13-20(18)33-14-29-31-22(33)30-21/h1,3,5-7,13-14H,2,4,10-12,28H2.
What are the key properties of 5-[5-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]-3,4-dihydro-2H-quinolin-1-yl]-[1,2,4]triazolo[4,3-a]quinazolin-8-amine?
5-[5-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]-3,4-dihydro-2H-quinolin-1-yl]-[1,2,4]triazolo[4,3-a]quinazolin-8-amine has a molecular weight of 448.45 g/mol, XLogP of 4.64, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]-3,4-dihydro-2H-quinolin-1-yl]-[1,2,4]triazolo[4,3-a]quinazolin-8-amine is sourced from PubChem (CID 156800743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).