1-[4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-pyrrolidin-1-ylethanone

C25H28FN7O2 — CID 138515923

IUPAC1-[4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-pyrrolidin-1-ylethanone
SMILESO=C(CN1CCCC1)N1CC=C(c2cnc(NCc3c(F)ccc4c3CCO4)n3cnnc23)CC1
InChIInChI=1S/C25H28FN7O2/c26-21-3-4-22-18(7-12-35-22)20(21)14-28-25-27-13-19(24-30-29-16-33(24)25)17-5-10-32(11-6-17)23(34)15-31-8-1-2-9-31/h3-5,13,16H,1-2,6-12,14-15H2,(H,27,28)
InChIKeyXPARFXHYICLSEA-UHFFFAOYSA-N
MW477.54 g/mol
LogP2.52
Rot. Bonds6

About 1-[4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-pyrrolidin-1-ylethanone

1-[4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-pyrrolidin-1-ylethanone (PubChem CID 138515923) has the molecular formula C25H28FN7O2 and a molecular weight of 477.54 g/mol. Its IUPAC name is 1-[4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name1-[4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-pyrrolidin-1-ylethanone
PubChem CID138515923
Molecular FormulaC25H28FN7O2
Molecular Weight477.54 g/mol
Exact Mass477.23
IUPAC Name1-[4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-pyrrolidin-1-ylethanone
SMILESO=C(CN1CCCC1)N1CC=C(c2cnc(NCc3c(F)ccc4c3CCO4)n3cnnc23)CC1
InChIInChI=1S/C25H28FN7O2/c26-21-3-4-22-18(7-12-35-22)20(21)14-28-25-27-13-19(24-30-29-16-33(24)25)17-5-10-32(11-6-17)23(34)15-31-8-1-2-9-31/h3-5,13,16H,1-2,6-12,14-15H2,(H,27,28)
InChIKeyXPARFXHYICLSEA-UHFFFAOYSA-N
XLogP2.52
TPSA87.89 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.54
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 1-[4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-pyrrolidin-1-ylethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-pyrrolidin-1-ylethanone?
The IUPAC name of 1-[4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-pyrrolidin-1-ylethanone (CID 138515923) is 1-[4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-pyrrolidin-1-ylethanone.
What is the SMILES notation for 1-[4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-pyrrolidin-1-ylethanone?
The canonical SMILES for 1-[4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-pyrrolidin-1-ylethanone is O=C(CN1CCCC1)N1CC=C(c2cnc(NCc3c(F)ccc4c3CCO4)n3cnnc23)CC1.
What is the InChIKey of 1-[4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-pyrrolidin-1-ylethanone?
The InChIKey is XPARFXHYICLSEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FN7O2/c26-21-3-4-22-18(7-12-35-22)20(21)14-28-25-27-13-19(24-30-29-16-33(24)25)17-5-10-32(11-6-17)23(34)15-31-8-1-2-9-31/h3-5,13,16H,1-2,6-12,14-15H2,(H,27,28).
What are the key properties of 1-[4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-pyrrolidin-1-ylethanone?
1-[4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-pyrrolidin-1-ylethanone has a molecular weight of 477.54 g/mol, XLogP of 2.52, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-pyrrolidin-1-ylethanone is sourced from PubChem (CID 138515923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).