5-[3-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]imidazo[1,2-a]pyridine-3-carboxylic acid

C22H16FN7O3 — CID 163296734

IUPAC5-[3-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]imidazo[1,2-a]pyridine-3-carboxylic acid
SMILESO=C(O)c1cnc2cccc(-c3cncn4c(NCc5c(F)ccc6c5CCO6)nnc34)n12
InChIInChI=1S/C22H16FN7O3/c23-15-4-5-18-12(6-7-33-18)13(15)9-26-22-28-27-20-14(8-24-11-29(20)22)16-2-1-3-19-25-10-17(21(31)32)30(16)19/h1-5,8,10-11H,6-7,9H2,(H,26,28)(H,31,32)
InChIKeyBLUVXGGIQKUBOO-UHFFFAOYSA-N
MW445.41 g/mol
LogP2.82
Rot. Bonds5

About 5-[3-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]imidazo[1,2-a]pyridine-3-carboxylic acid

5-[3-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]imidazo[1,2-a]pyridine-3-carboxylic acid (PubChem CID 163296734) has the molecular formula C22H16FN7O3 and a molecular weight of 445.41 g/mol. Its IUPAC name is 5-[3-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]imidazo[1,2-a]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-[3-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]imidazo[1,2-a]pyridine-3-carboxylic acid
PubChem CID163296734
Molecular FormulaC22H16FN7O3
Molecular Weight445.41 g/mol
Exact Mass445.13
IUPAC Name5-[3-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]imidazo[1,2-a]pyridine-3-carboxylic acid
SMILESO=C(O)c1cnc2cccc(-c3cncn4c(NCc5c(F)ccc6c5CCO6)nnc34)n12
InChIInChI=1S/C22H16FN7O3/c23-15-4-5-18-12(6-7-33-18)13(15)9-26-22-28-27-20-14(8-24-11-29(20)22)16-2-1-3-19-25-10-17(21(31)32)30(16)19/h1-5,8,10-11H,6-7,9H2,(H,26,28)(H,31,32)
InChIKeyBLUVXGGIQKUBOO-UHFFFAOYSA-N
XLogP2.82
TPSA118.94 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.41
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 5-[3-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]imidazo[1,2-a]pyridine-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]imidazo[1,2-a]pyridine-3-carboxylic acid?
The IUPAC name of 5-[3-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]imidazo[1,2-a]pyridine-3-carboxylic acid (CID 163296734) is 5-[3-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]imidazo[1,2-a]pyridine-3-carboxylic acid.
What is the SMILES notation for 5-[3-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]imidazo[1,2-a]pyridine-3-carboxylic acid?
The canonical SMILES for 5-[3-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]imidazo[1,2-a]pyridine-3-carboxylic acid is O=C(O)c1cnc2cccc(-c3cncn4c(NCc5c(F)ccc6c5CCO6)nnc34)n12.
What is the InChIKey of 5-[3-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]imidazo[1,2-a]pyridine-3-carboxylic acid?
The InChIKey is BLUVXGGIQKUBOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16FN7O3/c23-15-4-5-18-12(6-7-33-18)13(15)9-26-22-28-27-20-14(8-24-11-29(20)22)16-2-1-3-19-25-10-17(21(31)32)30(16)19/h1-5,8,10-11H,6-7,9H2,(H,26,28)(H,31,32).
What are the key properties of 5-[3-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]imidazo[1,2-a]pyridine-3-carboxylic acid?
5-[3-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]imidazo[1,2-a]pyridine-3-carboxylic acid has a molecular weight of 445.41 g/mol, XLogP of 2.82, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]imidazo[1,2-a]pyridine-3-carboxylic acid is sourced from PubChem (CID 163296734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).