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

C19H19FN6O2 — CID 164628634

IUPAC(4R)-1-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-4-methylpyrrolidin-2-one
SMILESC[C@@H]1CC(=O)N(c2cnc(NCc3c(F)ccc4c3CCO4)n3cnnc23)C1
InChIInChI=1S/C19H19FN6O2/c1-11-6-17(27)25(9-11)15-8-22-19(26-10-23-24-18(15)26)21-7-13-12-4-5-28-16(12)3-2-14(13)20/h2-3,8,10-11H,4-7,9H2,1H3,(H,21,22)/t11-/m1/s1
InChIKeySYVUXQLYNUSVAB-LLVKDONJSA-N
MW382.40 g/mol
LogP2.18
Rot. Bonds4

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

(4R)-1-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-4-methylpyrrolidin-2-one (PubChem CID 164628634) has the molecular formula C19H19FN6O2 and a molecular weight of 382.40 g/mol. Its IUPAC name is (4R)-1-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-4-methylpyrrolidin-2-one.

Molecular Properties

Compound Name(4R)-1-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-4-methylpyrrolidin-2-one
PubChem CID164628634
Molecular FormulaC19H19FN6O2
Molecular Weight382.40 g/mol
Exact Mass382.16
IUPAC Name(4R)-1-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-4-methylpyrrolidin-2-one
SMILESC[C@@H]1CC(=O)N(c2cnc(NCc3c(F)ccc4c3CCO4)n3cnnc23)C1
InChIInChI=1S/C19H19FN6O2/c1-11-6-17(27)25(9-11)15-8-22-19(26-10-23-24-18(15)26)21-7-13-12-4-5-28-16(12)3-2-14(13)20/h2-3,8,10-11H,4-7,9H2,1H3,(H,21,22)/t11-/m1/s1
InChIKeySYVUXQLYNUSVAB-LLVKDONJSA-N
XLogP2.18
TPSA84.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.40
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of (4R)-1-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-4-methylpyrrolidin-2-one?
The IUPAC name of (4R)-1-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-4-methylpyrrolidin-2-one (CID 164628634) is (4R)-1-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-4-methylpyrrolidin-2-one.
What is the SMILES notation for (4R)-1-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-4-methylpyrrolidin-2-one?
The canonical SMILES for (4R)-1-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-4-methylpyrrolidin-2-one is C[C@@H]1CC(=O)N(c2cnc(NCc3c(F)ccc4c3CCO4)n3cnnc23)C1.
What is the InChIKey of (4R)-1-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-4-methylpyrrolidin-2-one?
The InChIKey is SYVUXQLYNUSVAB-LLVKDONJSA-N. The full InChI is InChI=1S/C19H19FN6O2/c1-11-6-17(27)25(9-11)15-8-22-19(26-10-23-24-18(15)26)21-7-13-12-4-5-28-16(12)3-2-14(13)20/h2-3,8,10-11H,4-7,9H2,1H3,(H,21,22)/t11-/m1/s1.
What are the key properties of (4R)-1-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-4-methylpyrrolidin-2-one?
(4R)-1-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-4-methylpyrrolidin-2-one has a molecular weight of 382.40 g/mol, XLogP of 2.18, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-1-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-4-methylpyrrolidin-2-one is sourced from PubChem (CID 164628634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).