4-[7-fluoro-5-(1-propylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]-1-(5-propylpyrimidin-2-yl)piperidin-4-ol

C28H37FN4O4S — CID 54589111

IUPAC4-[7-fluoro-5-(1-propylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]-1-(5-propylpyrimidin-2-yl)piperidin-4-ol
SMILESCCCc1cnc(N2CCC(O)(C3Cc4cc(C5=CCN(S(=O)(=O)CCC)CC5)cc(F)c4O3)CC2)nc1
InChIInChI=1S/C28H37FN4O4S/c1-3-5-20-18-30-27(31-19-20)32-12-8-28(34,9-13-32)25-17-23-15-22(16-24(29)26(23)37-25)21-6-10-33(11-7-21)38(35,36)14-4-2/h6,15-16,18-19,25,34H,3-5,7-14,17H2,1-2H3
InChIKeyOMFUKRLLAXRMHY-UHFFFAOYSA-N
MW544.69 g/mol
LogP3.73
Rot. Bonds8

About 4-[7-fluoro-5-(1-propylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]-1-(5-propylpyrimidin-2-yl)piperidin-4-ol

4-[7-fluoro-5-(1-propylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]-1-(5-propylpyrimidin-2-yl)piperidin-4-ol (PubChem CID 54589111) has the molecular formula C28H37FN4O4S and a molecular weight of 544.69 g/mol. Its IUPAC name is 4-[7-fluoro-5-(1-propylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]-1-(5-propylpyrimidin-2-yl)piperidin-4-ol.

Molecular Properties

Compound Name4-[7-fluoro-5-(1-propylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]-1-(5-propylpyrimidin-2-yl)piperidin-4-ol
PubChem CID54589111
Molecular FormulaC28H37FN4O4S
Molecular Weight544.69 g/mol
Exact Mass544.25
IUPAC Name4-[7-fluoro-5-(1-propylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]-1-(5-propylpyrimidin-2-yl)piperidin-4-ol
SMILESCCCc1cnc(N2CCC(O)(C3Cc4cc(C5=CCN(S(=O)(=O)CCC)CC5)cc(F)c4O3)CC2)nc1
InChIInChI=1S/C28H37FN4O4S/c1-3-5-20-18-30-27(31-19-20)32-12-8-28(34,9-13-32)25-17-23-15-22(16-24(29)26(23)37-25)21-6-10-33(11-7-21)38(35,36)14-4-2/h6,15-16,18-19,25,34H,3-5,7-14,17H2,1-2H3
InChIKeyOMFUKRLLAXRMHY-UHFFFAOYSA-N
XLogP3.73
TPSA95.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.69
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-[7-fluoro-5-(1-propylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]-1-(5-propylpyrimidin-2-yl)piperidin-4-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[7-fluoro-5-(1-propylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]-1-(5-propylpyrimidin-2-yl)piperidin-4-ol?
The IUPAC name of 4-[7-fluoro-5-(1-propylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]-1-(5-propylpyrimidin-2-yl)piperidin-4-ol (CID 54589111) is 4-[7-fluoro-5-(1-propylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]-1-(5-propylpyrimidin-2-yl)piperidin-4-ol.
What is the SMILES notation for 4-[7-fluoro-5-(1-propylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]-1-(5-propylpyrimidin-2-yl)piperidin-4-ol?
The canonical SMILES for 4-[7-fluoro-5-(1-propylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]-1-(5-propylpyrimidin-2-yl)piperidin-4-ol is CCCc1cnc(N2CCC(O)(C3Cc4cc(C5=CCN(S(=O)(=O)CCC)CC5)cc(F)c4O3)CC2)nc1.
What is the InChIKey of 4-[7-fluoro-5-(1-propylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]-1-(5-propylpyrimidin-2-yl)piperidin-4-ol?
The InChIKey is OMFUKRLLAXRMHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37FN4O4S/c1-3-5-20-18-30-27(31-19-20)32-12-8-28(34,9-13-32)25-17-23-15-22(16-24(29)26(23)37-25)21-6-10-33(11-7-21)38(35,36)14-4-2/h6,15-16,18-19,25,34H,3-5,7-14,17H2,1-2H3.
What are the key properties of 4-[7-fluoro-5-(1-propylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]-1-(5-propylpyrimidin-2-yl)piperidin-4-ol?
4-[7-fluoro-5-(1-propylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]-1-(5-propylpyrimidin-2-yl)piperidin-4-ol has a molecular weight of 544.69 g/mol, XLogP of 3.73, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-fluoro-5-(1-propylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]-1-(5-propylpyrimidin-2-yl)piperidin-4-ol is sourced from PubChem (CID 54589111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).