2-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-1H-pyrrolo[3,4-c]pyridin-3-one

C21H16FN7O2 — CID 164618502

IUPAC2-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-1H-pyrrolo[3,4-c]pyridin-3-one
SMILESO=C1c2cnccc2CN1c1cnc(NCc2c(F)ccc3c2CCO3)n2cnnc12
InChIInChI=1S/C21H16FN7O2/c22-16-1-2-18-13(4-6-31-18)15(16)8-24-21-25-9-17(19-27-26-11-29(19)21)28-10-12-3-5-23-7-14(12)20(28)30/h1-3,5,7,9,11H,4,6,8,10H2,(H,24,25)
InChIKeyGBNYKTSHWVBTQJ-UHFFFAOYSA-N
MW417.40 g/mol
LogP2.37
Rot. Bonds4

About 2-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-1H-pyrrolo[3,4-c]pyridin-3-one

2-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-1H-pyrrolo[3,4-c]pyridin-3-one (PubChem CID 164618502) has the molecular formula C21H16FN7O2 and a molecular weight of 417.40 g/mol. Its IUPAC name is 2-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-1H-pyrrolo[3,4-c]pyridin-3-one.

Molecular Properties

Compound Name2-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-1H-pyrrolo[3,4-c]pyridin-3-one
PubChem CID164618502
Molecular FormulaC21H16FN7O2
Molecular Weight417.40 g/mol
Exact Mass417.13
IUPAC Name2-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-1H-pyrrolo[3,4-c]pyridin-3-one
SMILESO=C1c2cnccc2CN1c1cnc(NCc2c(F)ccc3c2CCO3)n2cnnc12
InChIInChI=1S/C21H16FN7O2/c22-16-1-2-18-13(4-6-31-18)15(16)8-24-21-25-9-17(19-27-26-11-29(19)21)28-10-12-3-5-23-7-14(12)20(28)30/h1-3,5,7,9,11H,4,6,8,10H2,(H,24,25)
InChIKeyGBNYKTSHWVBTQJ-UHFFFAOYSA-N
XLogP2.37
TPSA97.54 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.40
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-1H-pyrrolo[3,4-c]pyridin-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-1H-pyrrolo[3,4-c]pyridin-3-one?
The IUPAC name of 2-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-1H-pyrrolo[3,4-c]pyridin-3-one (CID 164618502) is 2-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-1H-pyrrolo[3,4-c]pyridin-3-one.
What is the SMILES notation for 2-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-1H-pyrrolo[3,4-c]pyridin-3-one?
The canonical SMILES for 2-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-1H-pyrrolo[3,4-c]pyridin-3-one is O=C1c2cnccc2CN1c1cnc(NCc2c(F)ccc3c2CCO3)n2cnnc12.
What is the InChIKey of 2-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-1H-pyrrolo[3,4-c]pyridin-3-one?
The InChIKey is GBNYKTSHWVBTQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16FN7O2/c22-16-1-2-18-13(4-6-31-18)15(16)8-24-21-25-9-17(19-27-26-11-29(19)21)28-10-12-3-5-23-7-14(12)20(28)30/h1-3,5,7,9,11H,4,6,8,10H2,(H,24,25).
What are the key properties of 2-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-1H-pyrrolo[3,4-c]pyridin-3-one?
2-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-1H-pyrrolo[3,4-c]pyridin-3-one has a molecular weight of 417.40 g/mol, XLogP of 2.37, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-1H-pyrrolo[3,4-c]pyridin-3-one is sourced from PubChem (CID 164618502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).