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

C27H31FN4O3 — CID 176933914

IUPAC1-[5-[2-(azetidine-1-carbonyl)-7-butan-2-yl-4-fluoro-1-benzofuran-5-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-pyrazol-1-ylpropan-1-one
SMILESCCC(C)c1cc(C2=CCCN(C(=O)CCn3cccn3)C2)c(F)c2cc(C(=O)N3CCC3)oc12
InChIInChI=1S/C27H31FN4O3/c1-3-18(2)20-15-21(25(28)22-16-23(35-26(20)22)27(34)30-11-6-12-30)19-7-4-10-31(17-19)24(33)8-14-32-13-5-9-29-32/h5,7,9,13,15-16,18H,3-4,6,8,10-12,14,17H2,1-2H3
InChIKeyWTZLJPFAWWQEOC-UHFFFAOYSA-N
MW478.57 g/mol
LogP4.83
Rot. Bonds7

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

1-[5-[2-(azetidine-1-carbonyl)-7-butan-2-yl-4-fluoro-1-benzofuran-5-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-pyrazol-1-ylpropan-1-one (PubChem CID 176933914) has the molecular formula C27H31FN4O3 and a molecular weight of 478.57 g/mol. Its IUPAC name is 1-[5-[2-(azetidine-1-carbonyl)-7-butan-2-yl-4-fluoro-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)-7-butan-2-yl-4-fluoro-1-benzofuran-5-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-pyrazol-1-ylpropan-1-one
PubChem CID176933914
Molecular FormulaC27H31FN4O3
Molecular Weight478.57 g/mol
Exact Mass478.24
IUPAC Name1-[5-[2-(azetidine-1-carbonyl)-7-butan-2-yl-4-fluoro-1-benzofuran-5-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-pyrazol-1-ylpropan-1-one
SMILESCCC(C)c1cc(C2=CCCN(C(=O)CCn3cccn3)C2)c(F)c2cc(C(=O)N3CCC3)oc12
InChIInChI=1S/C27H31FN4O3/c1-3-18(2)20-15-21(25(28)22-16-23(35-26(20)22)27(34)30-11-6-12-30)19-7-4-10-31(17-19)24(33)8-14-32-13-5-9-29-32/h5,7,9,13,15-16,18H,3-4,6,8,10-12,14,17H2,1-2H3
InChIKeyWTZLJPFAWWQEOC-UHFFFAOYSA-N
XLogP4.83
TPSA71.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.57
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[2-(azetidine-1-carbonyl)-7-butan-2-yl-4-fluoro-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)-7-butan-2-yl-4-fluoro-1-benzofuran-5-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-pyrazol-1-ylpropan-1-one (CID 176933914) is 1-[5-[2-(azetidine-1-carbonyl)-7-butan-2-yl-4-fluoro-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)-7-butan-2-yl-4-fluoro-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)-7-butan-2-yl-4-fluoro-1-benzofuran-5-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-pyrazol-1-ylpropan-1-one is CCC(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)-7-butan-2-yl-4-fluoro-1-benzofuran-5-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-pyrazol-1-ylpropan-1-one?
The InChIKey is WTZLJPFAWWQEOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31FN4O3/c1-3-18(2)20-15-21(25(28)22-16-23(35-26(20)22)27(34)30-11-6-12-30)19-7-4-10-31(17-19)24(33)8-14-32-13-5-9-29-32/h5,7,9,13,15-16,18H,3-4,6,8,10-12,14,17H2,1-2H3.
What are the key properties of 1-[5-[2-(azetidine-1-carbonyl)-7-butan-2-yl-4-fluoro-1-benzofuran-5-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-pyrazol-1-ylpropan-1-one?
1-[5-[2-(azetidine-1-carbonyl)-7-butan-2-yl-4-fluoro-1-benzofuran-5-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-pyrazol-1-ylpropan-1-one has a molecular weight of 478.57 g/mol, XLogP of 4.83, 7 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)-7-butan-2-yl-4-fluoro-1-benzofuran-5-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-pyrazol-1-ylpropan-1-one is sourced from PubChem (CID 176933914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).