5-amino-2-[(5-fluoro-2-pyridinyl)methyl]-8-(7-methyl-1H-indazol-5-yl)-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-6-ium-3-one

C25H20FN8O+ — CID 166760577

IUPAC5-amino-2-[(5-fluoro-2-pyridinyl)methyl]-8-(7-methyl-1H-indazol-5-yl)-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-6-ium-3-one
SMILESCc1cc(-c2c(-c3ccccc3)[nH+]c(N)n3c(=O)n(Cc4ccc(F)cn4)nc23)cc2cn[nH]c12
InChIInChI=1S/C25H19FN8O/c1-14-9-16(10-17-11-29-31-21(14)17)20-22(15-5-3-2-4-6-15)30-24(27)34-23(20)32-33(25(34)35)13-19-8-7-18(26)12-28-19/h2-12H,13H2,1H3,(H2,27,30)(H,29,31)/p+1
InChIKeyHCNIBWQVMGAVQW-UHFFFAOYSA-O
MW467.49 g/mol
LogP2.99
Rot. Bonds4

About 5-amino-2-[(5-fluoro-2-pyridinyl)methyl]-8-(7-methyl-1H-indazol-5-yl)-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-6-ium-3-one

5-amino-2-[(5-fluoro-2-pyridinyl)methyl]-8-(7-methyl-1H-indazol-5-yl)-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-6-ium-3-one (PubChem CID 166760577) has the molecular formula C25H20FN8O+ and a molecular weight of 467.49 g/mol. Its IUPAC name is 5-amino-2-[(5-fluoro-2-pyridinyl)methyl]-8-(7-methyl-1H-indazol-5-yl)-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-6-ium-3-one.

Molecular Properties

Compound Name5-amino-2-[(5-fluoro-2-pyridinyl)methyl]-8-(7-methyl-1H-indazol-5-yl)-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-6-ium-3-one
PubChem CID166760577
Molecular FormulaC25H20FN8O+
Molecular Weight467.49 g/mol
Exact Mass467.17
IUPAC Name5-amino-2-[(5-fluoro-2-pyridinyl)methyl]-8-(7-methyl-1H-indazol-5-yl)-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-6-ium-3-one
SMILESCc1cc(-c2c(-c3ccccc3)[nH+]c(N)n3c(=O)n(Cc4ccc(F)cn4)nc23)cc2cn[nH]c12
InChIInChI=1S/C25H19FN8O/c1-14-9-16(10-17-11-29-31-21(14)17)20-22(15-5-3-2-4-6-15)30-24(27)34-23(20)32-33(25(34)35)13-19-8-7-18(26)12-28-19/h2-12H,13H2,1H3,(H2,27,30)(H,29,31)/p+1
InChIKeyHCNIBWQVMGAVQW-UHFFFAOYSA-O
XLogP2.99
TPSA121.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.49
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 5-amino-2-[(5-fluoro-2-pyridinyl)methyl]-8-(7-methyl-1H-indazol-5-yl)-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-6-ium-3-one with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-[(5-fluoro-2-pyridinyl)methyl]-8-(7-methyl-1H-indazol-5-yl)-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-6-ium-3-one?
The IUPAC name of 5-amino-2-[(5-fluoro-2-pyridinyl)methyl]-8-(7-methyl-1H-indazol-5-yl)-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-6-ium-3-one (CID 166760577) is 5-amino-2-[(5-fluoro-2-pyridinyl)methyl]-8-(7-methyl-1H-indazol-5-yl)-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-6-ium-3-one.
What is the SMILES notation for 5-amino-2-[(5-fluoro-2-pyridinyl)methyl]-8-(7-methyl-1H-indazol-5-yl)-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-6-ium-3-one?
The canonical SMILES for 5-amino-2-[(5-fluoro-2-pyridinyl)methyl]-8-(7-methyl-1H-indazol-5-yl)-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-6-ium-3-one is Cc1cc(-c2c(-c3ccccc3)[nH+]c(N)n3c(=O)n(Cc4ccc(F)cn4)nc23)cc2cn[nH]c12.
What is the InChIKey of 5-amino-2-[(5-fluoro-2-pyridinyl)methyl]-8-(7-methyl-1H-indazol-5-yl)-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-6-ium-3-one?
The InChIKey is HCNIBWQVMGAVQW-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H19FN8O/c1-14-9-16(10-17-11-29-31-21(14)17)20-22(15-5-3-2-4-6-15)30-24(27)34-23(20)32-33(25(34)35)13-19-8-7-18(26)12-28-19/h2-12H,13H2,1H3,(H2,27,30)(H,29,31)/p+1.
What are the key properties of 5-amino-2-[(5-fluoro-2-pyridinyl)methyl]-8-(7-methyl-1H-indazol-5-yl)-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-6-ium-3-one?
5-amino-2-[(5-fluoro-2-pyridinyl)methyl]-8-(7-methyl-1H-indazol-5-yl)-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-6-ium-3-one has a molecular weight of 467.49 g/mol, XLogP of 2.99, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-[(5-fluoro-2-pyridinyl)methyl]-8-(7-methyl-1H-indazol-5-yl)-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-6-ium-3-one is sourced from PubChem (CID 166760577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).