1-[(2S)-1-(1-benzofuran-2-ylsulfonyl)azetidin-2-yl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one

C24H19F3N4O4S — CID 147006050

IUPAC1-[(2S)-1-(1-benzofuran-2-ylsulfonyl)azetidin-2-yl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one
SMILESO=C(CCc1cc(-c2ccc(C(F)(F)F)nc2)ncn1)[C@@H]1CCN1S(=O)(=O)c1cc2ccccc2o1
InChIInChI=1S/C24H19F3N4O4S/c25-24(26,27)22-8-5-16(13-28-22)18-12-17(29-14-30-18)6-7-20(32)19-9-10-31(19)36(33,34)23-11-15-3-1-2-4-21(15)35-23/h1-5,8,11-14,19H,6-7,9-10H2/t19-/m0/s1
InChIKeyASYXGGABXUEOLZ-IBGZPJMESA-N
MW516.50 g/mol
LogP4.27
Rot. Bonds7

About 1-[(2S)-1-(1-benzofuran-2-ylsulfonyl)azetidin-2-yl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one

1-[(2S)-1-(1-benzofuran-2-ylsulfonyl)azetidin-2-yl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one (PubChem CID 147006050) has the molecular formula C24H19F3N4O4S and a molecular weight of 516.50 g/mol. Its IUPAC name is 1-[(2S)-1-(1-benzofuran-2-ylsulfonyl)azetidin-2-yl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one.

Molecular Properties

Compound Name1-[(2S)-1-(1-benzofuran-2-ylsulfonyl)azetidin-2-yl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one
PubChem CID147006050
Molecular FormulaC24H19F3N4O4S
Molecular Weight516.50 g/mol
Exact Mass516.11
IUPAC Name1-[(2S)-1-(1-benzofuran-2-ylsulfonyl)azetidin-2-yl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one
SMILESO=C(CCc1cc(-c2ccc(C(F)(F)F)nc2)ncn1)[C@@H]1CCN1S(=O)(=O)c1cc2ccccc2o1
InChIInChI=1S/C24H19F3N4O4S/c25-24(26,27)22-8-5-16(13-28-22)18-12-17(29-14-30-18)6-7-20(32)19-9-10-31(19)36(33,34)23-11-15-3-1-2-4-21(15)35-23/h1-5,8,11-14,19H,6-7,9-10H2/t19-/m0/s1
InChIKeyASYXGGABXUEOLZ-IBGZPJMESA-N
XLogP4.27
TPSA106.26 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.50
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-1-(1-benzofuran-2-ylsulfonyl)azetidin-2-yl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one?
The IUPAC name of 1-[(2S)-1-(1-benzofuran-2-ylsulfonyl)azetidin-2-yl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one (CID 147006050) is 1-[(2S)-1-(1-benzofuran-2-ylsulfonyl)azetidin-2-yl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one.
What is the SMILES notation for 1-[(2S)-1-(1-benzofuran-2-ylsulfonyl)azetidin-2-yl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one?
The canonical SMILES for 1-[(2S)-1-(1-benzofuran-2-ylsulfonyl)azetidin-2-yl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one is O=C(CCc1cc(-c2ccc(C(F)(F)F)nc2)ncn1)[C@@H]1CCN1S(=O)(=O)c1cc2ccccc2o1.
What is the InChIKey of 1-[(2S)-1-(1-benzofuran-2-ylsulfonyl)azetidin-2-yl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one?
The InChIKey is ASYXGGABXUEOLZ-IBGZPJMESA-N. The full InChI is InChI=1S/C24H19F3N4O4S/c25-24(26,27)22-8-5-16(13-28-22)18-12-17(29-14-30-18)6-7-20(32)19-9-10-31(19)36(33,34)23-11-15-3-1-2-4-21(15)35-23/h1-5,8,11-14,19H,6-7,9-10H2/t19-/m0/s1.
What are the key properties of 1-[(2S)-1-(1-benzofuran-2-ylsulfonyl)azetidin-2-yl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one?
1-[(2S)-1-(1-benzofuran-2-ylsulfonyl)azetidin-2-yl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one has a molecular weight of 516.50 g/mol, XLogP of 4.27, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-1-(1-benzofuran-2-ylsulfonyl)azetidin-2-yl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one is sourced from PubChem (CID 147006050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).