[5-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-2-pyridinyl]-pyrrolidin-1-ylmethanone

C24H22FN7O2 — CID 121433072

IUPAC[5-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-2-pyridinyl]-pyrrolidin-1-ylmethanone
SMILESO=C(c1ccc(-c2cnc(NCc3c(F)ccc4c3CCO4)n3cnnc23)cn1)N1CCCC1
InChIInChI=1S/C24H22FN7O2/c25-19-4-6-21-16(7-10-34-21)18(19)13-28-24-27-12-17(22-30-29-14-32(22)24)15-3-5-20(26-11-15)23(33)31-8-1-2-9-31/h3-6,11-12,14H,1-2,7-10,13H2,(H,27,28)
InChIKeyKNCHKNZBONBSSY-UHFFFAOYSA-N
MW459.49 g/mol
LogP3.11
Rot. Bonds5

About [5-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-2-pyridinyl]-pyrrolidin-1-ylmethanone

[5-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-2-pyridinyl]-pyrrolidin-1-ylmethanone (PubChem CID 121433072) has the molecular formula C24H22FN7O2 and a molecular weight of 459.49 g/mol. Its IUPAC name is [5-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-2-pyridinyl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[5-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-2-pyridinyl]-pyrrolidin-1-ylmethanone
PubChem CID121433072
Molecular FormulaC24H22FN7O2
Molecular Weight459.49 g/mol
Exact Mass459.18
IUPAC Name[5-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-2-pyridinyl]-pyrrolidin-1-ylmethanone
SMILESO=C(c1ccc(-c2cnc(NCc3c(F)ccc4c3CCO4)n3cnnc23)cn1)N1CCCC1
InChIInChI=1S/C24H22FN7O2/c25-19-4-6-21-16(7-10-34-21)18(19)13-28-24-27-12-17(22-30-29-14-32(22)24)15-3-5-20(26-11-15)23(33)31-8-1-2-9-31/h3-6,11-12,14H,1-2,7-10,13H2,(H,27,28)
InChIKeyKNCHKNZBONBSSY-UHFFFAOYSA-N
XLogP3.11
TPSA97.54 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.49
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of [5-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-2-pyridinyl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [5-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-2-pyridinyl]-pyrrolidin-1-ylmethanone (CID 121433072) is [5-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-2-pyridinyl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [5-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-2-pyridinyl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [5-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-2-pyridinyl]-pyrrolidin-1-ylmethanone is O=C(c1ccc(-c2cnc(NCc3c(F)ccc4c3CCO4)n3cnnc23)cn1)N1CCCC1.
What is the InChIKey of [5-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-2-pyridinyl]-pyrrolidin-1-ylmethanone?
The InChIKey is KNCHKNZBONBSSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22FN7O2/c25-19-4-6-21-16(7-10-34-21)18(19)13-28-24-27-12-17(22-30-29-14-32(22)24)15-3-5-20(26-11-15)23(33)31-8-1-2-9-31/h3-6,11-12,14H,1-2,7-10,13H2,(H,27,28).
What are the key properties of [5-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-2-pyridinyl]-pyrrolidin-1-ylmethanone?
[5-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-2-pyridinyl]-pyrrolidin-1-ylmethanone has a molecular weight of 459.49 g/mol, XLogP of 3.11, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-2-pyridinyl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 121433072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).