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

C25H20F3N5 — CID 167538735

IUPAC5-[5-[2-[1-(1,1-difluoroethyl)cyclopropyl]ethynyl]-3,4-dihydro-2H-quinolin-1-yl]-7-fluoro-[1,2,4]triazolo[4,3-a]quinazoline
SMILESCC(F)(F)C1(C#Cc2cccc3c2CCCN3c2nc3nncn3c3ccc(F)cc23)CC1
InChIInChI=1S/C25H20F3N5/c1-24(27,28)25(11-12-25)10-9-16-4-2-6-20-18(16)5-3-13-32(20)22-19-14-17(26)7-8-21(19)33-15-29-31-23(33)30-22/h2,4,6-8,14-15H,3,5,11-13H2,1H3
InChIKeyAWTBPRYLQNRKDW-UHFFFAOYSA-N
MW447.46 g/mol
LogP5.29
Rot. Bonds2

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

5-[5-[2-[1-(1,1-difluoroethyl)cyclopropyl]ethynyl]-3,4-dihydro-2H-quinolin-1-yl]-7-fluoro-[1,2,4]triazolo[4,3-a]quinazoline (PubChem CID 167538735) has the molecular formula C25H20F3N5 and a molecular weight of 447.46 g/mol. Its IUPAC name is 5-[5-[2-[1-(1,1-difluoroethyl)cyclopropyl]ethynyl]-3,4-dihydro-2H-quinolin-1-yl]-7-fluoro-[1,2,4]triazolo[4,3-a]quinazoline.

Molecular Properties

Compound Name5-[5-[2-[1-(1,1-difluoroethyl)cyclopropyl]ethynyl]-3,4-dihydro-2H-quinolin-1-yl]-7-fluoro-[1,2,4]triazolo[4,3-a]quinazoline
PubChem CID167538735
Molecular FormulaC25H20F3N5
Molecular Weight447.46 g/mol
Exact Mass447.17
IUPAC Name5-[5-[2-[1-(1,1-difluoroethyl)cyclopropyl]ethynyl]-3,4-dihydro-2H-quinolin-1-yl]-7-fluoro-[1,2,4]triazolo[4,3-a]quinazoline
SMILESCC(F)(F)C1(C#Cc2cccc3c2CCCN3c2nc3nncn3c3ccc(F)cc23)CC1
InChIInChI=1S/C25H20F3N5/c1-24(27,28)25(11-12-25)10-9-16-4-2-6-20-18(16)5-3-13-32(20)22-19-14-17(26)7-8-21(19)33-15-29-31-23(33)30-22/h2,4,6-8,14-15H,3,5,11-13H2,1H3
InChIKeyAWTBPRYLQNRKDW-UHFFFAOYSA-N
XLogP5.29
TPSA46.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.46
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-[5-[2-[1-(1,1-difluoroethyl)cyclopropyl]ethynyl]-3,4-dihydro-2H-quinolin-1-yl]-7-fluoro-[1,2,4]triazolo[4,3-a]quinazoline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

US11845723, Example 523
CID 156557677
5-[4-(2,3-Dimethylphenyl)piperazin-1-yl]-3-methyl[1,2,4]triazolo[4,3-c]quinazoline
CID 15990148
1-(2,3-Dimethylphenyl)-4-{7-methyl-[1,2,4]triazolo[4,3-A]pyrimidin-5-YL}piperazine
CID 16013668
1-(2,3-Dimethylphenyl)-4-{7-propyl-[1,2,4]triazolo[4,3-A]pyrimidin-5-YL}piperazine
CID 16013918
5-[2-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)ethynyl]-N-[3-(trifluoromethyl)phenyl]isoquinolin-1-amine
CID 155549823
5-[2-(4-amino-1-ethylpyrazolo[3,4-d]pyrimidin-3-yl)ethynyl]-N-[3-(trifluoromethyl)phenyl]isoquinolin-1-amine
CID 155567575
N-benzyl-2-[2-methyl-4-(trifluoromethyl)indol-1-yl]-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-amine
CID 90032147
US11845723, Example 120
CID 156536217
US11845723, Example 706
CID 156536227
US11845723, Example 779
CID 156536236
US11845723, Example 745
CID 156536240
US11845723, Example 602
CID 156536249

Frequently Asked Questions

What is the IUPAC name of 5-[5-[2-[1-(1,1-difluoroethyl)cyclopropyl]ethynyl]-3,4-dihydro-2H-quinolin-1-yl]-7-fluoro-[1,2,4]triazolo[4,3-a]quinazoline?
The IUPAC name of 5-[5-[2-[1-(1,1-difluoroethyl)cyclopropyl]ethynyl]-3,4-dihydro-2H-quinolin-1-yl]-7-fluoro-[1,2,4]triazolo[4,3-a]quinazoline (CID 167538735) is 5-[5-[2-[1-(1,1-difluoroethyl)cyclopropyl]ethynyl]-3,4-dihydro-2H-quinolin-1-yl]-7-fluoro-[1,2,4]triazolo[4,3-a]quinazoline.
What is the SMILES notation for 5-[5-[2-[1-(1,1-difluoroethyl)cyclopropyl]ethynyl]-3,4-dihydro-2H-quinolin-1-yl]-7-fluoro-[1,2,4]triazolo[4,3-a]quinazoline?
The canonical SMILES for 5-[5-[2-[1-(1,1-difluoroethyl)cyclopropyl]ethynyl]-3,4-dihydro-2H-quinolin-1-yl]-7-fluoro-[1,2,4]triazolo[4,3-a]quinazoline is CC(F)(F)C1(C#Cc2cccc3c2CCCN3c2nc3nncn3c3ccc(F)cc23)CC1.
What is the InChIKey of 5-[5-[2-[1-(1,1-difluoroethyl)cyclopropyl]ethynyl]-3,4-dihydro-2H-quinolin-1-yl]-7-fluoro-[1,2,4]triazolo[4,3-a]quinazoline?
The InChIKey is AWTBPRYLQNRKDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F3N5/c1-24(27,28)25(11-12-25)10-9-16-4-2-6-20-18(16)5-3-13-32(20)22-19-14-17(26)7-8-21(19)33-15-29-31-23(33)30-22/h2,4,6-8,14-15H,3,5,11-13H2,1H3.
What are the key properties of 5-[5-[2-[1-(1,1-difluoroethyl)cyclopropyl]ethynyl]-3,4-dihydro-2H-quinolin-1-yl]-7-fluoro-[1,2,4]triazolo[4,3-a]quinazoline?
5-[5-[2-[1-(1,1-difluoroethyl)cyclopropyl]ethynyl]-3,4-dihydro-2H-quinolin-1-yl]-7-fluoro-[1,2,4]triazolo[4,3-a]quinazoline has a molecular weight of 447.46 g/mol, XLogP of 5.29, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[2-[1-(1,1-difluoroethyl)cyclopropyl]ethynyl]-3,4-dihydro-2H-quinolin-1-yl]-7-fluoro-[1,2,4]triazolo[4,3-a]quinazoline is sourced from PubChem (CID 167538735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).