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

C26H31FN4O3 — CID 176932632

IUPAC1-[(3S)-3-[2-(azetidine-1-carbonyl)-4-fluoro-7-propan-2-yl-1-benzofuran-5-yl]piperidin-1-yl]-3-pyrazol-1-ylpropan-1-one
SMILESCC(C)c1cc([C@@H]2CCCN(C(=O)CCn3cccn3)C2)c(F)c2cc(C(=O)N3CCC3)oc12
InChIInChI=1S/C26H31FN4O3/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/h4,8,12,14-15,17-18H,3,5-7,9-11,13,16H2,1-2H3/t18-/m1/s1
InChIKeyNLGNGUFZPUDLLY-GOSISDBHSA-N
MW466.56 g/mol
LogP4.53
Rot. Bonds6

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

1-[(3S)-3-[2-(azetidine-1-carbonyl)-4-fluoro-7-propan-2-yl-1-benzofuran-5-yl]piperidin-1-yl]-3-pyrazol-1-ylpropan-1-one (PubChem CID 176932632) has the molecular formula C26H31FN4O3 and a molecular weight of 466.56 g/mol. Its IUPAC name is 1-[(3S)-3-[2-(azetidine-1-carbonyl)-4-fluoro-7-propan-2-yl-1-benzofuran-5-yl]piperidin-1-yl]-3-pyrazol-1-ylpropan-1-one.

Molecular Properties

Compound Name1-[(3S)-3-[2-(azetidine-1-carbonyl)-4-fluoro-7-propan-2-yl-1-benzofuran-5-yl]piperidin-1-yl]-3-pyrazol-1-ylpropan-1-one
PubChem CID176932632
Molecular FormulaC26H31FN4O3
Molecular Weight466.56 g/mol
Exact Mass466.24
IUPAC Name1-[(3S)-3-[2-(azetidine-1-carbonyl)-4-fluoro-7-propan-2-yl-1-benzofuran-5-yl]piperidin-1-yl]-3-pyrazol-1-ylpropan-1-one
SMILESCC(C)c1cc([C@@H]2CCCN(C(=O)CCn3cccn3)C2)c(F)c2cc(C(=O)N3CCC3)oc12
InChIInChI=1S/C26H31FN4O3/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/h4,8,12,14-15,17-18H,3,5-7,9-11,13,16H2,1-2H3/t18-/m1/s1
InChIKeyNLGNGUFZPUDLLY-GOSISDBHSA-N
XLogP4.53
TPSA71.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.56
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-[2-(azetidine-1-carbonyl)-4-fluoro-7-propan-2-yl-1-benzofuran-5-yl]piperidin-1-yl]-3-pyrazol-1-ylpropan-1-one?
The IUPAC name of 1-[(3S)-3-[2-(azetidine-1-carbonyl)-4-fluoro-7-propan-2-yl-1-benzofuran-5-yl]piperidin-1-yl]-3-pyrazol-1-ylpropan-1-one (CID 176932632) is 1-[(3S)-3-[2-(azetidine-1-carbonyl)-4-fluoro-7-propan-2-yl-1-benzofuran-5-yl]piperidin-1-yl]-3-pyrazol-1-ylpropan-1-one.
What is the SMILES notation for 1-[(3S)-3-[2-(azetidine-1-carbonyl)-4-fluoro-7-propan-2-yl-1-benzofuran-5-yl]piperidin-1-yl]-3-pyrazol-1-ylpropan-1-one?
The canonical SMILES for 1-[(3S)-3-[2-(azetidine-1-carbonyl)-4-fluoro-7-propan-2-yl-1-benzofuran-5-yl]piperidin-1-yl]-3-pyrazol-1-ylpropan-1-one is CC(C)c1cc([C@@H]2CCCN(C(=O)CCn3cccn3)C2)c(F)c2cc(C(=O)N3CCC3)oc12.
What is the InChIKey of 1-[(3S)-3-[2-(azetidine-1-carbonyl)-4-fluoro-7-propan-2-yl-1-benzofuran-5-yl]piperidin-1-yl]-3-pyrazol-1-ylpropan-1-one?
The InChIKey is NLGNGUFZPUDLLY-GOSISDBHSA-N. The full InChI is InChI=1S/C26H31FN4O3/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/h4,8,12,14-15,17-18H,3,5-7,9-11,13,16H2,1-2H3/t18-/m1/s1.
What are the key properties of 1-[(3S)-3-[2-(azetidine-1-carbonyl)-4-fluoro-7-propan-2-yl-1-benzofuran-5-yl]piperidin-1-yl]-3-pyrazol-1-ylpropan-1-one?
1-[(3S)-3-[2-(azetidine-1-carbonyl)-4-fluoro-7-propan-2-yl-1-benzofuran-5-yl]piperidin-1-yl]-3-pyrazol-1-ylpropan-1-one has a molecular weight of 466.56 g/mol, XLogP of 4.53, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-[2-(azetidine-1-carbonyl)-4-fluoro-7-propan-2-yl-1-benzofuran-5-yl]piperidin-1-yl]-3-pyrazol-1-ylpropan-1-one is sourced from PubChem (CID 176932632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).