1-[5-[2-(azetidine-1-carbonyl)-4-fluoro-7-propan-2-yl-1-benzofuran-5-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-pyrazol-1-ylpropan-1-one

C26H29FN4O3 — CID 176933196

IUPAC1-[5-[2-(azetidine-1-carbonyl)-4-fluoro-7-propan-2-yl-1-benzofuran-5-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-pyrazol-1-ylpropan-1-one
SMILESCC(C)c1cc(C2=CCCN(C(=O)CCn3cccn3)C2)c(F)c2cc(C(=O)N3CCC3)oc12
InChIInChI=1S/C26H29FN4O3/c1-17(2)19-14-20(24(27)21-15-22(34-25(19)21)26(33)29-10-5-11-29)18-6-3-9-30(16-18)23(32)7-13-31-12-4-8-28-31/h4,6,8,12,14-15,17H,3,5,7,9-11,13,16H2,1-2H3
InChIKeyLOVBCCAPEAOSKD-UHFFFAOYSA-N
MW464.54 g/mol
LogP4.44
Rot. Bonds6

About 1-[5-[2-(azetidine-1-carbonyl)-4-fluoro-7-propan-2-yl-1-benzofuran-5-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-pyrazol-1-ylpropan-1-one

1-[5-[2-(azetidine-1-carbonyl)-4-fluoro-7-propan-2-yl-1-benzofuran-5-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-pyrazol-1-ylpropan-1-one (PubChem CID 176933196) has the molecular formula C26H29FN4O3 and a molecular weight of 464.54 g/mol. Its IUPAC name is 1-[5-[2-(azetidine-1-carbonyl)-4-fluoro-7-propan-2-yl-1-benzofuran-5-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-pyrazol-1-ylpropan-1-one.

Molecular Properties

Compound Name1-[5-[2-(azetidine-1-carbonyl)-4-fluoro-7-propan-2-yl-1-benzofuran-5-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-pyrazol-1-ylpropan-1-one
PubChem CID176933196
Molecular FormulaC26H29FN4O3
Molecular Weight464.54 g/mol
Exact Mass464.22
IUPAC Name1-[5-[2-(azetidine-1-carbonyl)-4-fluoro-7-propan-2-yl-1-benzofuran-5-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-pyrazol-1-ylpropan-1-one
SMILESCC(C)c1cc(C2=CCCN(C(=O)CCn3cccn3)C2)c(F)c2cc(C(=O)N3CCC3)oc12
InChIInChI=1S/C26H29FN4O3/c1-17(2)19-14-20(24(27)21-15-22(34-25(19)21)26(33)29-10-5-11-29)18-6-3-9-30(16-18)23(32)7-13-31-12-4-8-28-31/h4,6,8,12,14-15,17H,3,5,7,9-11,13,16H2,1-2H3
InChIKeyLOVBCCAPEAOSKD-UHFFFAOYSA-N
XLogP4.44
TPSA71.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.54
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[2-(azetidine-1-carbonyl)-4-fluoro-7-propan-2-yl-1-benzofuran-5-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-pyrazol-1-ylpropan-1-one?
The IUPAC name of 1-[5-[2-(azetidine-1-carbonyl)-4-fluoro-7-propan-2-yl-1-benzofuran-5-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-pyrazol-1-ylpropan-1-one (CID 176933196) is 1-[5-[2-(azetidine-1-carbonyl)-4-fluoro-7-propan-2-yl-1-benzofuran-5-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-pyrazol-1-ylpropan-1-one.
What is the SMILES notation for 1-[5-[2-(azetidine-1-carbonyl)-4-fluoro-7-propan-2-yl-1-benzofuran-5-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-pyrazol-1-ylpropan-1-one?
The canonical SMILES for 1-[5-[2-(azetidine-1-carbonyl)-4-fluoro-7-propan-2-yl-1-benzofuran-5-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-pyrazol-1-ylpropan-1-one is CC(C)c1cc(C2=CCCN(C(=O)CCn3cccn3)C2)c(F)c2cc(C(=O)N3CCC3)oc12.
What is the InChIKey of 1-[5-[2-(azetidine-1-carbonyl)-4-fluoro-7-propan-2-yl-1-benzofuran-5-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-pyrazol-1-ylpropan-1-one?
The InChIKey is LOVBCCAPEAOSKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FN4O3/c1-17(2)19-14-20(24(27)21-15-22(34-25(19)21)26(33)29-10-5-11-29)18-6-3-9-30(16-18)23(32)7-13-31-12-4-8-28-31/h4,6,8,12,14-15,17H,3,5,7,9-11,13,16H2,1-2H3.
What are the key properties of 1-[5-[2-(azetidine-1-carbonyl)-4-fluoro-7-propan-2-yl-1-benzofuran-5-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-pyrazol-1-ylpropan-1-one?
1-[5-[2-(azetidine-1-carbonyl)-4-fluoro-7-propan-2-yl-1-benzofuran-5-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-pyrazol-1-ylpropan-1-one has a molecular weight of 464.54 g/mol, XLogP of 4.44, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[2-(azetidine-1-carbonyl)-4-fluoro-7-propan-2-yl-1-benzofuran-5-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-pyrazol-1-ylpropan-1-one is sourced from PubChem (CID 176933196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).