2-fluoro-4-[7-(quinolin-6-ylmethyl)imidazo[1,2-b][1,2,4]triazin-2-yl]benzoic acid;dihydrochloride

C22H16Cl2FN5O2 — CID 67027449

IUPAC2-fluoro-4-[7-(quinolin-6-ylmethyl)imidazo[1,2-b][1,2,4]triazin-2-yl]benzoic acid;dihydrochloride
SMILESCl.Cl.O=C(O)c1ccc(-c2cnc3ncc(Cc4ccc5ncccc5c4)n3n2)cc1F
InChIInChI=1S/C22H14FN5O2.2ClH/c23-18-10-15(4-5-17(18)21(29)30)20-12-26-22-25-11-16(28(22)27-20)9-13-3-6-19-14(8-13)2-1-7-24-19;;/h1-8,10-12H,9H2,(H,29,30);2*1H
InChIKeyUZWPAGCHZKPVNL-UHFFFAOYSA-N
MW472.31 g/mol
LogP4.61
Rot. Bonds4

About 2-fluoro-4-[7-(quinolin-6-ylmethyl)imidazo[1,2-b][1,2,4]triazin-2-yl]benzoic acid;dihydrochloride

2-fluoro-4-[7-(quinolin-6-ylmethyl)imidazo[1,2-b][1,2,4]triazin-2-yl]benzoic acid;dihydrochloride (PubChem CID 67027449) has the molecular formula C22H16Cl2FN5O2 and a molecular weight of 472.31 g/mol. Its IUPAC name is 2-fluoro-4-[7-(quinolin-6-ylmethyl)imidazo[1,2-b][1,2,4]triazin-2-yl]benzoic acid;dihydrochloride.

Molecular Properties

Compound Name2-fluoro-4-[7-(quinolin-6-ylmethyl)imidazo[1,2-b][1,2,4]triazin-2-yl]benzoic acid;dihydrochloride
PubChem CID67027449
Molecular FormulaC22H16Cl2FN5O2
Molecular Weight472.31 g/mol
Exact Mass471.07
IUPAC Name2-fluoro-4-[7-(quinolin-6-ylmethyl)imidazo[1,2-b][1,2,4]triazin-2-yl]benzoic acid;dihydrochloride
SMILESCl.Cl.O=C(O)c1ccc(-c2cnc3ncc(Cc4ccc5ncccc5c4)n3n2)cc1F
InChIInChI=1S/C22H14FN5O2.2ClH/c23-18-10-15(4-5-17(18)21(29)30)20-12-26-22-25-11-16(28(22)27-20)9-13-3-6-19-14(8-13)2-1-7-24-19;;/h1-8,10-12H,9H2,(H,29,30);2*1H
InChIKeyUZWPAGCHZKPVNL-UHFFFAOYSA-N
XLogP4.61
TPSA93.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.31
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-fluoro-4-[7-(quinolin-6-ylmethyl)imidazo[1,2-b][1,2,4]triazin-2-yl]benzoic acid;dihydrochloride with MolForge

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Related Compounds

N-cyclopropyl-2-fluoro-4-[7-(quinolin-6-ylmethyl)imidazo[1,2-b][1,2,4]triazin-2-yl]benzamide
CID 59420970
2-fluoro-N-propyl-4-[7-(quinolin-6-ylmethyl)imidazo[1,2-b][1,2,4]triazin-2-yl]benzamide
CID 134566434
2-[[2-fluoro-4-[7-(quinolin-6-ylmethyl)imidazo[1,2-b][1,2,4]triazin-2-yl]benzoyl]amino]-3,3-dimethylbutanoic acid
CID 77243604
2-fluoro-N-[(1S,2S)-2-hydroxycyclopentyl]-4-[7-(quinolin-6-ylmethyl)imidazo[1,2-b][1,2,4]triazin-2-yl]benzamide
CID 59420964
2-fluoro-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-4-[7-(quinolin-6-ylmethyl)imidazo[1,2-b][1,2,4]triazin-2-yl]benzamide
CID 59420921
2-fluoro-N'-(pyridin-2-ylmethyl)-4-[7-(quinolin-6-ylmethyl)imidazo[1,2-b][1,2,4]triazin-2-yl]benzenecarboximidamide
CID 135247078
6-[[2-(3-fluorophenyl)imidazo[1,2-b][1,2,4]triazin-7-yl]methyl]quinoline
CID 141215044
2-fluoro-N-methyl-4-[6-(quinolin-6-ylmethyl)pyrrolo[1,2-b][1,2,4]triazin-3-yl]benzamide
CID 166940190
6-[[2-[3-fluoro-4-(methylcarbamoyl)phenyl]imidazo[1,2-b][1,2,4]triazin-7-yl]methyl]quinoline-3-carboxylic acid
CID 172509870
2-chloro-3-methyl-4-[7-(quinolin-6-ylmethyl)imidazo[1,2-b][1,2,4]triazin-2-yl]benzoic acid
CID 67125256
2-fluoro-N-methyl-4-[3-(quinolin-6-ylmethyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-6-yl]benzamide
CID 122179445
trans-(1S,2S)-2-[[[2-fluoro-4-[7-(quinolin-6-ylmethyl)imidazo[1,2-b][1,2,4]triazin-2-yl]phenyl]-hydroxymethyl]amino]cyclopentan-1-ol
CID 166562842

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[7-(quinolin-6-ylmethyl)imidazo[1,2-b][1,2,4]triazin-2-yl]benzoic acid;dihydrochloride?
The IUPAC name of 2-fluoro-4-[7-(quinolin-6-ylmethyl)imidazo[1,2-b][1,2,4]triazin-2-yl]benzoic acid;dihydrochloride (CID 67027449) is 2-fluoro-4-[7-(quinolin-6-ylmethyl)imidazo[1,2-b][1,2,4]triazin-2-yl]benzoic acid;dihydrochloride.
What is the SMILES notation for 2-fluoro-4-[7-(quinolin-6-ylmethyl)imidazo[1,2-b][1,2,4]triazin-2-yl]benzoic acid;dihydrochloride?
The canonical SMILES for 2-fluoro-4-[7-(quinolin-6-ylmethyl)imidazo[1,2-b][1,2,4]triazin-2-yl]benzoic acid;dihydrochloride is Cl.Cl.O=C(O)c1ccc(-c2cnc3ncc(Cc4ccc5ncccc5c4)n3n2)cc1F.
What is the InChIKey of 2-fluoro-4-[7-(quinolin-6-ylmethyl)imidazo[1,2-b][1,2,4]triazin-2-yl]benzoic acid;dihydrochloride?
The InChIKey is UZWPAGCHZKPVNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14FN5O2.2ClH/c23-18-10-15(4-5-17(18)21(29)30)20-12-26-22-25-11-16(28(22)27-20)9-13-3-6-19-14(8-13)2-1-7-24-19;;/h1-8,10-12H,9H2,(H,29,30);2*1H.
What are the key properties of 2-fluoro-4-[7-(quinolin-6-ylmethyl)imidazo[1,2-b][1,2,4]triazin-2-yl]benzoic acid;dihydrochloride?
2-fluoro-4-[7-(quinolin-6-ylmethyl)imidazo[1,2-b][1,2,4]triazin-2-yl]benzoic acid;dihydrochloride has a molecular weight of 472.31 g/mol, XLogP of 4.61, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[7-(quinolin-6-ylmethyl)imidazo[1,2-b][1,2,4]triazin-2-yl]benzoic acid;dihydrochloride is sourced from PubChem (CID 67027449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).