6-[[2-[3-fluoro-4-(methylcarbamoyl)phenyl]imidazo[1,2-b][1,2,4]triazin-7-yl]methyl]quinoline-3-carboxylic acid

C24H17FN6O3 — CID 172509870

IUPAC6-[[2-[3-fluoro-4-(methylcarbamoyl)phenyl]imidazo[1,2-b][1,2,4]triazin-7-yl]methyl]quinoline-3-carboxylic acid
SMILESCNC(=O)c1ccc(-c2cnc3ncc(Cc4ccc5ncc(C(=O)O)cc5c4)n3n2)cc1F
InChIInChI=1S/C24H17FN6O3/c1-26-22(32)18-4-3-14(9-19(18)25)21-12-29-24-28-11-17(31(24)30-21)7-13-2-5-20-15(6-13)8-16(10-27-20)23(33)34/h2-6,8-12H,7H2,1H3,(H,26,32)(H,33,34)
InChIKeyBCTYSNMZFHCPDU-UHFFFAOYSA-N
MW456.44 g/mol
LogP3.13
Rot. Bonds5

About 6-[[2-[3-fluoro-4-(methylcarbamoyl)phenyl]imidazo[1,2-b][1,2,4]triazin-7-yl]methyl]quinoline-3-carboxylic acid

6-[[2-[3-fluoro-4-(methylcarbamoyl)phenyl]imidazo[1,2-b][1,2,4]triazin-7-yl]methyl]quinoline-3-carboxylic acid (PubChem CID 172509870) has the molecular formula C24H17FN6O3 and a molecular weight of 456.44 g/mol. Its IUPAC name is 6-[[2-[3-fluoro-4-(methylcarbamoyl)phenyl]imidazo[1,2-b][1,2,4]triazin-7-yl]methyl]quinoline-3-carboxylic acid.

Molecular Properties

Compound Name6-[[2-[3-fluoro-4-(methylcarbamoyl)phenyl]imidazo[1,2-b][1,2,4]triazin-7-yl]methyl]quinoline-3-carboxylic acid
PubChem CID172509870
Molecular FormulaC24H17FN6O3
Molecular Weight456.44 g/mol
Exact Mass456.13
IUPAC Name6-[[2-[3-fluoro-4-(methylcarbamoyl)phenyl]imidazo[1,2-b][1,2,4]triazin-7-yl]methyl]quinoline-3-carboxylic acid
SMILESCNC(=O)c1ccc(-c2cnc3ncc(Cc4ccc5ncc(C(=O)O)cc5c4)n3n2)cc1F
InChIInChI=1S/C24H17FN6O3/c1-26-22(32)18-4-3-14(9-19(18)25)21-12-29-24-28-11-17(31(24)30-21)7-13-2-5-20-15(6-13)8-16(10-27-20)23(33)34/h2-6,8-12H,7H2,1H3,(H,26,32)(H,33,34)
InChIKeyBCTYSNMZFHCPDU-UHFFFAOYSA-N
XLogP3.13
TPSA122.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.44
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[[2-[3-fluoro-4-(methylcarbamoyl)phenyl]imidazo[1,2-b][1,2,4]triazin-7-yl]methyl]quinoline-3-carboxylic acid?
The IUPAC name of 6-[[2-[3-fluoro-4-(methylcarbamoyl)phenyl]imidazo[1,2-b][1,2,4]triazin-7-yl]methyl]quinoline-3-carboxylic acid (CID 172509870) is 6-[[2-[3-fluoro-4-(methylcarbamoyl)phenyl]imidazo[1,2-b][1,2,4]triazin-7-yl]methyl]quinoline-3-carboxylic acid.
What is the SMILES notation for 6-[[2-[3-fluoro-4-(methylcarbamoyl)phenyl]imidazo[1,2-b][1,2,4]triazin-7-yl]methyl]quinoline-3-carboxylic acid?
The canonical SMILES for 6-[[2-[3-fluoro-4-(methylcarbamoyl)phenyl]imidazo[1,2-b][1,2,4]triazin-7-yl]methyl]quinoline-3-carboxylic acid is CNC(=O)c1ccc(-c2cnc3ncc(Cc4ccc5ncc(C(=O)O)cc5c4)n3n2)cc1F.
What is the InChIKey of 6-[[2-[3-fluoro-4-(methylcarbamoyl)phenyl]imidazo[1,2-b][1,2,4]triazin-7-yl]methyl]quinoline-3-carboxylic acid?
The InChIKey is BCTYSNMZFHCPDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17FN6O3/c1-26-22(32)18-4-3-14(9-19(18)25)21-12-29-24-28-11-17(31(24)30-21)7-13-2-5-20-15(6-13)8-16(10-27-20)23(33)34/h2-6,8-12H,7H2,1H3,(H,26,32)(H,33,34).
What are the key properties of 6-[[2-[3-fluoro-4-(methylcarbamoyl)phenyl]imidazo[1,2-b][1,2,4]triazin-7-yl]methyl]quinoline-3-carboxylic acid?
6-[[2-[3-fluoro-4-(methylcarbamoyl)phenyl]imidazo[1,2-b][1,2,4]triazin-7-yl]methyl]quinoline-3-carboxylic acid has a molecular weight of 456.44 g/mol, XLogP of 3.13, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[2-[3-fluoro-4-(methylcarbamoyl)phenyl]imidazo[1,2-b][1,2,4]triazin-7-yl]methyl]quinoline-3-carboxylic acid is sourced from PubChem (CID 172509870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).