1-[(2S)-azetidin-2-yl]-3-[6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]propan-1-one;1-benzofuran-2-sulfinate

C23H19F3N5O4S- — CID 158121788

IUPAC1-[(2S)-azetidin-2-yl]-3-[6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]propan-1-one;1-benzofuran-2-sulfinate
SMILESO=C(CCc1cc(-c2cnc(C(F)(F)F)nc2)ncn1)[C@@H]1CCN1.O=S([O-])c1cc2ccccc2o1
InChIInChI=1S/C15H14F3N5O.C8H6O3S/c16-15(17,18)14-20-6-9(7-21-14)12-5-10(22-8-23-12)1-2-13(24)11-3-4-19-11;9-12(10)8-5-6-3-1-2-4-7(6)11-8/h5-8,11,19H,1-4H2;1-5H,(H,9,10)/p-1/t11-;/m0./s1
InChIKeyOTYGNMULBARXJH-MERQFXBCSA-M
MW518.50 g/mol
LogP3.49
Rot. Bonds6

About 1-[(2S)-azetidin-2-yl]-3-[6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]propan-1-one;1-benzofuran-2-sulfinate

1-[(2S)-azetidin-2-yl]-3-[6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]propan-1-one;1-benzofuran-2-sulfinate (PubChem CID 158121788) has the molecular formula C23H19F3N5O4S- and a molecular weight of 518.50 g/mol. Its IUPAC name is 1-[(2S)-azetidin-2-yl]-3-[6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]propan-1-one;1-benzofuran-2-sulfinate.

Molecular Properties

Compound Name1-[(2S)-azetidin-2-yl]-3-[6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]propan-1-one;1-benzofuran-2-sulfinate
PubChem CID158121788
Molecular FormulaC23H19F3N5O4S-
Molecular Weight518.50 g/mol
Exact Mass518.11
IUPAC Name1-[(2S)-azetidin-2-yl]-3-[6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]propan-1-one;1-benzofuran-2-sulfinate
SMILESO=C(CCc1cc(-c2cnc(C(F)(F)F)nc2)ncn1)[C@@H]1CCN1.O=S([O-])c1cc2ccccc2o1
InChIInChI=1S/C15H14F3N5O.C8H6O3S/c16-15(17,18)14-20-6-9(7-21-14)12-5-10(22-8-23-12)1-2-13(24)11-3-4-19-11;9-12(10)8-5-6-3-1-2-4-7(6)11-8/h5-8,11,19H,1-4H2;1-5H,(H,9,10)/p-1/t11-;/m0./s1
InChIKeyOTYGNMULBARXJH-MERQFXBCSA-M
XLogP3.49
TPSA133.93 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.50
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-azetidin-2-yl]-3-[6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]propan-1-one;1-benzofuran-2-sulfinate?
The IUPAC name of 1-[(2S)-azetidin-2-yl]-3-[6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]propan-1-one;1-benzofuran-2-sulfinate (CID 158121788) is 1-[(2S)-azetidin-2-yl]-3-[6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]propan-1-one;1-benzofuran-2-sulfinate.
What is the SMILES notation for 1-[(2S)-azetidin-2-yl]-3-[6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]propan-1-one;1-benzofuran-2-sulfinate?
The canonical SMILES for 1-[(2S)-azetidin-2-yl]-3-[6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]propan-1-one;1-benzofuran-2-sulfinate is O=C(CCc1cc(-c2cnc(C(F)(F)F)nc2)ncn1)[C@@H]1CCN1.O=S([O-])c1cc2ccccc2o1.
What is the InChIKey of 1-[(2S)-azetidin-2-yl]-3-[6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]propan-1-one;1-benzofuran-2-sulfinate?
The InChIKey is OTYGNMULBARXJH-MERQFXBCSA-M. The full InChI is InChI=1S/C15H14F3N5O.C8H6O3S/c16-15(17,18)14-20-6-9(7-21-14)12-5-10(22-8-23-12)1-2-13(24)11-3-4-19-11;9-12(10)8-5-6-3-1-2-4-7(6)11-8/h5-8,11,19H,1-4H2;1-5H,(H,9,10)/p-1/t11-;/m0./s1.
What are the key properties of 1-[(2S)-azetidin-2-yl]-3-[6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]propan-1-one;1-benzofuran-2-sulfinate?
1-[(2S)-azetidin-2-yl]-3-[6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]propan-1-one;1-benzofuran-2-sulfinate has a molecular weight of 518.50 g/mol, XLogP of 3.49, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-azetidin-2-yl]-3-[6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]propan-1-one;1-benzofuran-2-sulfinate is sourced from PubChem (CID 158121788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).