N-[[3-[[3-(1,5-dimethylpyrrol-3-yl)quinolin-6-yl]methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methyl]-2-fluoroethanamine

C22H22FN7S — CID 89225921

IUPACN-[[3-[[3-(1,5-dimethylpyrrol-3-yl)quinolin-6-yl]methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methyl]-2-fluoroethanamine
SMILESCc1cc(-c2cnc3ccc(Cc4nnc5sc(CNCCF)nn45)cc3c2)cn1C
InChIInChI=1S/C22H22FN7S/c1-14-7-18(13-29(14)2)17-10-16-8-15(3-4-19(16)25-11-17)9-20-26-27-22-30(20)28-21(31-22)12-24-6-5-23/h3-4,7-8,10-11,13,24H,5-6,9,12H2,1-2H3
InChIKeyBLXLENNTVPAOQY-UHFFFAOYSA-N
MW435.53 g/mol
LogP3.70
Rot. Bonds7

About N-[[3-[[3-(1,5-dimethylpyrrol-3-yl)quinolin-6-yl]methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methyl]-2-fluoroethanamine

N-[[3-[[3-(1,5-dimethylpyrrol-3-yl)quinolin-6-yl]methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methyl]-2-fluoroethanamine (PubChem CID 89225921) has the molecular formula C22H22FN7S and a molecular weight of 435.53 g/mol. Its IUPAC name is N-[[3-[[3-(1,5-dimethylpyrrol-3-yl)quinolin-6-yl]methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methyl]-2-fluoroethanamine.

Molecular Properties

Compound NameN-[[3-[[3-(1,5-dimethylpyrrol-3-yl)quinolin-6-yl]methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methyl]-2-fluoroethanamine
PubChem CID89225921
Molecular FormulaC22H22FN7S
Molecular Weight435.53 g/mol
Exact Mass435.16
IUPAC NameN-[[3-[[3-(1,5-dimethylpyrrol-3-yl)quinolin-6-yl]methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methyl]-2-fluoroethanamine
SMILESCc1cc(-c2cnc3ccc(Cc4nnc5sc(CNCCF)nn45)cc3c2)cn1C
InChIInChI=1S/C22H22FN7S/c1-14-7-18(13-29(14)2)17-10-16-8-15(3-4-19(16)25-11-17)9-20-26-27-22-30(20)28-21(31-22)12-24-6-5-23/h3-4,7-8,10-11,13,24H,5-6,9,12H2,1-2H3
InChIKeyBLXLENNTVPAOQY-UHFFFAOYSA-N
XLogP3.70
TPSA72.93 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.53
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N-[[3-[[3-(1,5-dimethylpyrrol-3-yl)quinolin-6-yl]methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methyl]-2-fluoroethanamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[3-[[3-(1,5-dimethylpyrrol-3-yl)quinolin-6-yl]methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methyl]-2-fluoroethanamine?
The IUPAC name of N-[[3-[[3-(1,5-dimethylpyrrol-3-yl)quinolin-6-yl]methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methyl]-2-fluoroethanamine (CID 89225921) is N-[[3-[[3-(1,5-dimethylpyrrol-3-yl)quinolin-6-yl]methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methyl]-2-fluoroethanamine.
What is the SMILES notation for N-[[3-[[3-(1,5-dimethylpyrrol-3-yl)quinolin-6-yl]methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methyl]-2-fluoroethanamine?
The canonical SMILES for N-[[3-[[3-(1,5-dimethylpyrrol-3-yl)quinolin-6-yl]methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methyl]-2-fluoroethanamine is Cc1cc(-c2cnc3ccc(Cc4nnc5sc(CNCCF)nn45)cc3c2)cn1C.
What is the InChIKey of N-[[3-[[3-(1,5-dimethylpyrrol-3-yl)quinolin-6-yl]methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methyl]-2-fluoroethanamine?
The InChIKey is BLXLENNTVPAOQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN7S/c1-14-7-18(13-29(14)2)17-10-16-8-15(3-4-19(16)25-11-17)9-20-26-27-22-30(20)28-21(31-22)12-24-6-5-23/h3-4,7-8,10-11,13,24H,5-6,9,12H2,1-2H3.
What are the key properties of N-[[3-[[3-(1,5-dimethylpyrrol-3-yl)quinolin-6-yl]methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methyl]-2-fluoroethanamine?
N-[[3-[[3-(1,5-dimethylpyrrol-3-yl)quinolin-6-yl]methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methyl]-2-fluoroethanamine has a molecular weight of 435.53 g/mol, XLogP of 3.70, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[[3-(1,5-dimethylpyrrol-3-yl)quinolin-6-yl]methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methyl]-2-fluoroethanamine is sourced from PubChem (CID 89225921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).