1-[(3R)-3-[2-(azetidine-1-carbonyl)-7-ethyl-4-fluoro-1-benzofuran-5-yl]piperidin-1-yl]-3-pyrazol-1-ylpropan-1-one

C25H29FN4O3 — CID 176933087

IUPAC1-[(3R)-3-[2-(azetidine-1-carbonyl)-7-ethyl-4-fluoro-1-benzofuran-5-yl]piperidin-1-yl]-3-pyrazol-1-ylpropan-1-one
SMILESCCc1cc([C@H]2CCCN(C(=O)CCn3cccn3)C2)c(F)c2cc(C(=O)N3CCC3)oc12
InChIInChI=1S/C25H29FN4O3/c1-2-17-14-19(23(26)20-15-21(33-24(17)20)25(32)28-10-5-11-28)18-6-3-9-29(16-18)22(31)7-13-30-12-4-8-27-30/h4,8,12,14-15,18H,2-3,5-7,9-11,13,16H2,1H3/t18-/m0/s1
InChIKeyUUPXEVQPDWQKBZ-SFHVURJKSA-N
MW452.53 g/mol
LogP3.97
Rot. Bonds6

About 1-[(3R)-3-[2-(azetidine-1-carbonyl)-7-ethyl-4-fluoro-1-benzofuran-5-yl]piperidin-1-yl]-3-pyrazol-1-ylpropan-1-one

1-[(3R)-3-[2-(azetidine-1-carbonyl)-7-ethyl-4-fluoro-1-benzofuran-5-yl]piperidin-1-yl]-3-pyrazol-1-ylpropan-1-one (PubChem CID 176933087) has the molecular formula C25H29FN4O3 and a molecular weight of 452.53 g/mol. Its IUPAC name is 1-[(3R)-3-[2-(azetidine-1-carbonyl)-7-ethyl-4-fluoro-1-benzofuran-5-yl]piperidin-1-yl]-3-pyrazol-1-ylpropan-1-one.

Molecular Properties

Compound Name1-[(3R)-3-[2-(azetidine-1-carbonyl)-7-ethyl-4-fluoro-1-benzofuran-5-yl]piperidin-1-yl]-3-pyrazol-1-ylpropan-1-one
PubChem CID176933087
Molecular FormulaC25H29FN4O3
Molecular Weight452.53 g/mol
Exact Mass452.22
IUPAC Name1-[(3R)-3-[2-(azetidine-1-carbonyl)-7-ethyl-4-fluoro-1-benzofuran-5-yl]piperidin-1-yl]-3-pyrazol-1-ylpropan-1-one
SMILESCCc1cc([C@H]2CCCN(C(=O)CCn3cccn3)C2)c(F)c2cc(C(=O)N3CCC3)oc12
InChIInChI=1S/C25H29FN4O3/c1-2-17-14-19(23(26)20-15-21(33-24(17)20)25(32)28-10-5-11-28)18-6-3-9-29(16-18)22(31)7-13-30-12-4-8-27-30/h4,8,12,14-15,18H,2-3,5-7,9-11,13,16H2,1H3/t18-/m0/s1
InChIKeyUUPXEVQPDWQKBZ-SFHVURJKSA-N
XLogP3.97
TPSA71.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.53
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-[2-(azetidine-1-carbonyl)-7-ethyl-4-fluoro-1-benzofuran-5-yl]piperidin-1-yl]-3-pyrazol-1-ylpropan-1-one?
The IUPAC name of 1-[(3R)-3-[2-(azetidine-1-carbonyl)-7-ethyl-4-fluoro-1-benzofuran-5-yl]piperidin-1-yl]-3-pyrazol-1-ylpropan-1-one (CID 176933087) is 1-[(3R)-3-[2-(azetidine-1-carbonyl)-7-ethyl-4-fluoro-1-benzofuran-5-yl]piperidin-1-yl]-3-pyrazol-1-ylpropan-1-one.
What is the SMILES notation for 1-[(3R)-3-[2-(azetidine-1-carbonyl)-7-ethyl-4-fluoro-1-benzofuran-5-yl]piperidin-1-yl]-3-pyrazol-1-ylpropan-1-one?
The canonical SMILES for 1-[(3R)-3-[2-(azetidine-1-carbonyl)-7-ethyl-4-fluoro-1-benzofuran-5-yl]piperidin-1-yl]-3-pyrazol-1-ylpropan-1-one is CCc1cc([C@H]2CCCN(C(=O)CCn3cccn3)C2)c(F)c2cc(C(=O)N3CCC3)oc12.
What is the InChIKey of 1-[(3R)-3-[2-(azetidine-1-carbonyl)-7-ethyl-4-fluoro-1-benzofuran-5-yl]piperidin-1-yl]-3-pyrazol-1-ylpropan-1-one?
The InChIKey is UUPXEVQPDWQKBZ-SFHVURJKSA-N. The full InChI is InChI=1S/C25H29FN4O3/c1-2-17-14-19(23(26)20-15-21(33-24(17)20)25(32)28-10-5-11-28)18-6-3-9-29(16-18)22(31)7-13-30-12-4-8-27-30/h4,8,12,14-15,18H,2-3,5-7,9-11,13,16H2,1H3/t18-/m0/s1.
What are the key properties of 1-[(3R)-3-[2-(azetidine-1-carbonyl)-7-ethyl-4-fluoro-1-benzofuran-5-yl]piperidin-1-yl]-3-pyrazol-1-ylpropan-1-one?
1-[(3R)-3-[2-(azetidine-1-carbonyl)-7-ethyl-4-fluoro-1-benzofuran-5-yl]piperidin-1-yl]-3-pyrazol-1-ylpropan-1-one has a molecular weight of 452.53 g/mol, XLogP of 3.97, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-[2-(azetidine-1-carbonyl)-7-ethyl-4-fluoro-1-benzofuran-5-yl]piperidin-1-yl]-3-pyrazol-1-ylpropan-1-one is sourced from PubChem (CID 176933087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).