3-[5-fluoro-3-[(2-fluorophenyl)methyl]indazol-1-yl]-7,7-dimethyl-5H-pyrrolo[2,3-e][1,2,4]triazin-6-one

C21H16F2N6O — CID 71746818

IUPAC3-[5-fluoro-3-[(2-fluorophenyl)methyl]indazol-1-yl]-7,7-dimethyl-5H-pyrrolo[2,3-e][1,2,4]triazin-6-one
SMILESCC1(C)C(=O)Nc2nc(-n3nc(Cc4ccccc4F)c4cc(F)ccc43)nnc21
InChIInChI=1S/C21H16F2N6O/c1-21(2)17-18(24-19(21)30)25-20(27-26-17)29-16-8-7-12(22)10-13(16)15(28-29)9-11-5-3-4-6-14(11)23/h3-8,10H,9H2,1-2H3,(H,24,25,27,30)
InChIKeyPGQZAFWOZDGNDB-UHFFFAOYSA-N
MW406.40 g/mol
LogP3.31
Rot. Bonds3

About 3-[5-fluoro-3-[(2-fluorophenyl)methyl]indazol-1-yl]-7,7-dimethyl-5H-pyrrolo[2,3-e][1,2,4]triazin-6-one

3-[5-fluoro-3-[(2-fluorophenyl)methyl]indazol-1-yl]-7,7-dimethyl-5H-pyrrolo[2,3-e][1,2,4]triazin-6-one (PubChem CID 71746818) has the molecular formula C21H16F2N6O and a molecular weight of 406.40 g/mol. Its IUPAC name is 3-[5-fluoro-3-[(2-fluorophenyl)methyl]indazol-1-yl]-7,7-dimethyl-5H-pyrrolo[2,3-e][1,2,4]triazin-6-one.

Molecular Properties

Compound Name3-[5-fluoro-3-[(2-fluorophenyl)methyl]indazol-1-yl]-7,7-dimethyl-5H-pyrrolo[2,3-e][1,2,4]triazin-6-one
PubChem CID71746818
Molecular FormulaC21H16F2N6O
Molecular Weight406.40 g/mol
Exact Mass406.14
IUPAC Name3-[5-fluoro-3-[(2-fluorophenyl)methyl]indazol-1-yl]-7,7-dimethyl-5H-pyrrolo[2,3-e][1,2,4]triazin-6-one
SMILESCC1(C)C(=O)Nc2nc(-n3nc(Cc4ccccc4F)c4cc(F)ccc43)nnc21
InChIInChI=1S/C21H16F2N6O/c1-21(2)17-18(24-19(21)30)25-20(27-26-17)29-16-8-7-12(22)10-13(16)15(28-29)9-11-5-3-4-6-14(11)23/h3-8,10H,9H2,1-2H3,(H,24,25,27,30)
InChIKeyPGQZAFWOZDGNDB-UHFFFAOYSA-N
XLogP3.31
TPSA85.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.40
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[5-fluoro-3-[(2-fluorophenyl)methyl]indazol-1-yl]-7,7-dimethyl-5H-pyrrolo[2,3-e][1,2,4]triazin-6-one?
The IUPAC name of 3-[5-fluoro-3-[(2-fluorophenyl)methyl]indazol-1-yl]-7,7-dimethyl-5H-pyrrolo[2,3-e][1,2,4]triazin-6-one (CID 71746818) is 3-[5-fluoro-3-[(2-fluorophenyl)methyl]indazol-1-yl]-7,7-dimethyl-5H-pyrrolo[2,3-e][1,2,4]triazin-6-one.
What is the SMILES notation for 3-[5-fluoro-3-[(2-fluorophenyl)methyl]indazol-1-yl]-7,7-dimethyl-5H-pyrrolo[2,3-e][1,2,4]triazin-6-one?
The canonical SMILES for 3-[5-fluoro-3-[(2-fluorophenyl)methyl]indazol-1-yl]-7,7-dimethyl-5H-pyrrolo[2,3-e][1,2,4]triazin-6-one is CC1(C)C(=O)Nc2nc(-n3nc(Cc4ccccc4F)c4cc(F)ccc43)nnc21.
What is the InChIKey of 3-[5-fluoro-3-[(2-fluorophenyl)methyl]indazol-1-yl]-7,7-dimethyl-5H-pyrrolo[2,3-e][1,2,4]triazin-6-one?
The InChIKey is PGQZAFWOZDGNDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F2N6O/c1-21(2)17-18(24-19(21)30)25-20(27-26-17)29-16-8-7-12(22)10-13(16)15(28-29)9-11-5-3-4-6-14(11)23/h3-8,10H,9H2,1-2H3,(H,24,25,27,30).
What are the key properties of 3-[5-fluoro-3-[(2-fluorophenyl)methyl]indazol-1-yl]-7,7-dimethyl-5H-pyrrolo[2,3-e][1,2,4]triazin-6-one?
3-[5-fluoro-3-[(2-fluorophenyl)methyl]indazol-1-yl]-7,7-dimethyl-5H-pyrrolo[2,3-e][1,2,4]triazin-6-one has a molecular weight of 406.40 g/mol, XLogP of 3.31, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-fluoro-3-[(2-fluorophenyl)methyl]indazol-1-yl]-7,7-dimethyl-5H-pyrrolo[2,3-e][1,2,4]triazin-6-one is sourced from PubChem (CID 71746818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).