1-[4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylimino]-2,3-dihydro-1H-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]propan-1-one

C22H25FN6O2 — CID 166785636

IUPAC1-[4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylimino]-2,3-dihydro-1H-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]propan-1-one
SMILESCCC(=O)N1CC=C(c2cn/c(=N\Cc3c(F)ccc4c3CCO4)n3c2NNC3)CC1
InChIInChI=1S/C22H25FN6O2/c1-2-20(30)28-8-5-14(6-9-28)16-11-24-22(29-13-26-27-21(16)29)25-12-17-15-7-10-31-19(15)4-3-18(17)23/h3-5,11,26-27H,2,6-10,12-13H2,1H3/b25-22+
InChIKeyUDZBGWFAXWOMLR-YYDJUVGSSA-N
MW424.48 g/mol
LogP1.97
Rot. Bonds4

About 1-[4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylimino]-2,3-dihydro-1H-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]propan-1-one

1-[4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylimino]-2,3-dihydro-1H-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]propan-1-one (PubChem CID 166785636) has the molecular formula C22H25FN6O2 and a molecular weight of 424.48 g/mol. Its IUPAC name is 1-[4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylimino]-2,3-dihydro-1H-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylimino]-2,3-dihydro-1H-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]propan-1-one
PubChem CID166785636
Molecular FormulaC22H25FN6O2
Molecular Weight424.48 g/mol
Exact Mass424.20
IUPAC Name1-[4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylimino]-2,3-dihydro-1H-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]propan-1-one
SMILESCCC(=O)N1CC=C(c2cn/c(=N\Cc3c(F)ccc4c3CCO4)n3c2NNC3)CC1
InChIInChI=1S/C22H25FN6O2/c1-2-20(30)28-8-5-14(6-9-28)16-11-24-22(29-13-26-27-21(16)29)25-12-17-15-7-10-31-19(15)4-3-18(17)23/h3-5,11,26-27H,2,6-10,12-13H2,1H3/b25-22+
InChIKeyUDZBGWFAXWOMLR-YYDJUVGSSA-N
XLogP1.97
TPSA83.78 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.48
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-[4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylimino]-2,3-dihydro-1H-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]propan-1-one 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)methylimino]-2,3-dihydro-1H-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]propan-1-one?
The IUPAC name of 1-[4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylimino]-2,3-dihydro-1H-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]propan-1-one (CID 166785636) is 1-[4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylimino]-2,3-dihydro-1H-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]propan-1-one.
What is the SMILES notation for 1-[4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylimino]-2,3-dihydro-1H-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]propan-1-one?
The canonical SMILES for 1-[4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylimino]-2,3-dihydro-1H-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]propan-1-one is CCC(=O)N1CC=C(c2cn/c(=N\Cc3c(F)ccc4c3CCO4)n3c2NNC3)CC1.
What is the InChIKey of 1-[4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylimino]-2,3-dihydro-1H-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]propan-1-one?
The InChIKey is UDZBGWFAXWOMLR-YYDJUVGSSA-N. The full InChI is InChI=1S/C22H25FN6O2/c1-2-20(30)28-8-5-14(6-9-28)16-11-24-22(29-13-26-27-21(16)29)25-12-17-15-7-10-31-19(15)4-3-18(17)23/h3-5,11,26-27H,2,6-10,12-13H2,1H3/b25-22+.
What are the key properties of 1-[4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylimino]-2,3-dihydro-1H-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]propan-1-one?
1-[4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylimino]-2,3-dihydro-1H-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]propan-1-one has a molecular weight of 424.48 g/mol, XLogP of 1.97, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylimino]-2,3-dihydro-1H-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]propan-1-one is sourced from PubChem (CID 166785636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).