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

C25H21F3N4O4S — CID 157157094

IUPAC1-[1-(1-benzofuran-2-ylsulfonyl)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)C1CCCN1S(=O)(=O)c1cc2ccccc2o1
InChIInChI=1S/C25H21F3N4O4S/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(34,35)23-13-16-4-1-2-6-22(16)36-23/h1-2,4,6,9-10,12-15,20H,3,5,7-8,11H2
InChIKeyALYAJODJIJVRFY-UHFFFAOYSA-N
MW530.53 g/mol
LogP4.66
Rot. Bonds7

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

1-[1-(1-benzofuran-2-ylsulfonyl)pyrrolidin-2-yl]-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]-2-pyridinyl]propan-1-one (PubChem CID 157157094) has the molecular formula C25H21F3N4O4S and a molecular weight of 530.53 g/mol. Its IUPAC name is 1-[1-(1-benzofuran-2-ylsulfonyl)pyrrolidin-2-yl]-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]-2-pyridinyl]propan-1-one.

Molecular Properties

Compound Name1-[1-(1-benzofuran-2-ylsulfonyl)pyrrolidin-2-yl]-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]-2-pyridinyl]propan-1-one
PubChem CID157157094
Molecular FormulaC25H21F3N4O4S
Molecular Weight530.53 g/mol
Exact Mass530.12
IUPAC Name1-[1-(1-benzofuran-2-ylsulfonyl)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)C1CCCN1S(=O)(=O)c1cc2ccccc2o1
InChIInChI=1S/C25H21F3N4O4S/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(34,35)23-13-16-4-1-2-6-22(16)36-23/h1-2,4,6,9-10,12-15,20H,3,5,7-8,11H2
InChIKeyALYAJODJIJVRFY-UHFFFAOYSA-N
XLogP4.66
TPSA106.26 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.53
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(1-benzofuran-2-ylsulfonyl)pyrrolidin-2-yl]-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]-2-pyridinyl]propan-1-one?
The IUPAC name of 1-[1-(1-benzofuran-2-ylsulfonyl)pyrrolidin-2-yl]-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]-2-pyridinyl]propan-1-one (CID 157157094) is 1-[1-(1-benzofuran-2-ylsulfonyl)pyrrolidin-2-yl]-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]-2-pyridinyl]propan-1-one.
What is the SMILES notation for 1-[1-(1-benzofuran-2-ylsulfonyl)pyrrolidin-2-yl]-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]-2-pyridinyl]propan-1-one?
The canonical SMILES for 1-[1-(1-benzofuran-2-ylsulfonyl)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)C1CCCN1S(=O)(=O)c1cc2ccccc2o1.
What is the InChIKey of 1-[1-(1-benzofuran-2-ylsulfonyl)pyrrolidin-2-yl]-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]-2-pyridinyl]propan-1-one?
The InChIKey is ALYAJODJIJVRFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F3N4O4S/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(34,35)23-13-16-4-1-2-6-22(16)36-23/h1-2,4,6,9-10,12-15,20H,3,5,7-8,11H2.
What are the key properties of 1-[1-(1-benzofuran-2-ylsulfonyl)pyrrolidin-2-yl]-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]-2-pyridinyl]propan-1-one?
1-[1-(1-benzofuran-2-ylsulfonyl)pyrrolidin-2-yl]-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]-2-pyridinyl]propan-1-one has a molecular weight of 530.53 g/mol, XLogP of 4.66, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(1-benzofuran-2-ylsulfonyl)pyrrolidin-2-yl]-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]-2-pyridinyl]propan-1-one is sourced from PubChem (CID 157157094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).