1-[(2S)-1-(1-benzofuran-2-ylsulfonothioyl)pyrrolidin-2-yl]-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]-2-pyridinyl]propan-1-one

C25H21F3N4O3S2 — CID 160885628

IUPAC1-[(2S)-1-(1-benzofuran-2-ylsulfonothioyl)pyrrolidin-2-yl]-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]-2-pyridinyl]propan-1-one
SMILESO=C(CCc1cc(-c2ncc(C(F)(F)F)cn2)ccn1)[C@@H]1CCCN1S(=O)(=S)c1cc2ccccc2o1
InChIInChI=1S/C25H21F3N4O3S2/c26-25(27,28)18-14-30-24(31-15-18)17-9-10-29-19(12-17)7-8-21(33)20-5-3-11-32(20)37(34,36)23-13-16-4-1-2-6-22(16)35-23/h1-2,4,6,9-10,12-15,20H,3,5,7-8,11H2/t20-,37?/m0/s1
InChIKeyFMNIRUXSMVTQPO-PTJRXNEBSA-N
MW546.60 g/mol
LogP4.99
Rot. Bonds7

About 1-[(2S)-1-(1-benzofuran-2-ylsulfonothioyl)pyrrolidin-2-yl]-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]-2-pyridinyl]propan-1-one

1-[(2S)-1-(1-benzofuran-2-ylsulfonothioyl)pyrrolidin-2-yl]-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]-2-pyridinyl]propan-1-one (PubChem CID 160885628) has the molecular formula C25H21F3N4O3S2 and a molecular weight of 546.60 g/mol. Its IUPAC name is 1-[(2S)-1-(1-benzofuran-2-ylsulfonothioyl)pyrrolidin-2-yl]-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]-2-pyridinyl]propan-1-one.

Molecular Properties

Compound Name1-[(2S)-1-(1-benzofuran-2-ylsulfonothioyl)pyrrolidin-2-yl]-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]-2-pyridinyl]propan-1-one
PubChem CID160885628
Molecular FormulaC25H21F3N4O3S2
Molecular Weight546.60 g/mol
Exact Mass546.10
IUPAC Name1-[(2S)-1-(1-benzofuran-2-ylsulfonothioyl)pyrrolidin-2-yl]-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]-2-pyridinyl]propan-1-one
SMILESO=C(CCc1cc(-c2ncc(C(F)(F)F)cn2)ccn1)[C@@H]1CCCN1S(=O)(=S)c1cc2ccccc2o1
InChIInChI=1S/C25H21F3N4O3S2/c26-25(27,28)18-14-30-24(31-15-18)17-9-10-29-19(12-17)7-8-21(33)20-5-3-11-32(20)37(34,36)23-13-16-4-1-2-6-22(16)35-23/h1-2,4,6,9-10,12-15,20H,3,5,7-8,11H2/t20-,37?/m0/s1
InChIKeyFMNIRUXSMVTQPO-PTJRXNEBSA-N
XLogP4.99
TPSA89.19 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.60
LogP ≤ 54.99
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-ylsulfonothioyl)pyrrolidin-2-yl]-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]-2-pyridinyl]propan-1-one?
The IUPAC name of 1-[(2S)-1-(1-benzofuran-2-ylsulfonothioyl)pyrrolidin-2-yl]-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]-2-pyridinyl]propan-1-one (CID 160885628) is 1-[(2S)-1-(1-benzofuran-2-ylsulfonothioyl)pyrrolidin-2-yl]-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]-2-pyridinyl]propan-1-one.
What is the SMILES notation for 1-[(2S)-1-(1-benzofuran-2-ylsulfonothioyl)pyrrolidin-2-yl]-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]-2-pyridinyl]propan-1-one?
The canonical SMILES for 1-[(2S)-1-(1-benzofuran-2-ylsulfonothioyl)pyrrolidin-2-yl]-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]-2-pyridinyl]propan-1-one is O=C(CCc1cc(-c2ncc(C(F)(F)F)cn2)ccn1)[C@@H]1CCCN1S(=O)(=S)c1cc2ccccc2o1.
What is the InChIKey of 1-[(2S)-1-(1-benzofuran-2-ylsulfonothioyl)pyrrolidin-2-yl]-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]-2-pyridinyl]propan-1-one?
The InChIKey is FMNIRUXSMVTQPO-PTJRXNEBSA-N. The full InChI is InChI=1S/C25H21F3N4O3S2/c26-25(27,28)18-14-30-24(31-15-18)17-9-10-29-19(12-17)7-8-21(33)20-5-3-11-32(20)37(34,36)23-13-16-4-1-2-6-22(16)35-23/h1-2,4,6,9-10,12-15,20H,3,5,7-8,11H2/t20-,37?/m0/s1.
What are the key properties of 1-[(2S)-1-(1-benzofuran-2-ylsulfonothioyl)pyrrolidin-2-yl]-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]-2-pyridinyl]propan-1-one?
1-[(2S)-1-(1-benzofuran-2-ylsulfonothioyl)pyrrolidin-2-yl]-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]-2-pyridinyl]propan-1-one has a molecular weight of 546.60 g/mol, XLogP of 4.99, 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-ylsulfonothioyl)pyrrolidin-2-yl]-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]-2-pyridinyl]propan-1-one is sourced from PubChem (CID 160885628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).