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

C28H36F2N4O4S — CID 54589269

IUPAC3-[[4-[4,7-difluoro-2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]-2,3-dihydro-1-benzofuran-5-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]propan-1-ol
SMILESCCCc1cnc(N2CCC(C3Cc4c(F)c(C5=CCN(S(=O)(=O)CCCO)CC5)cc(F)c4O3)CC2)nc1
InChIInChI=1S/C28H36F2N4O4S/c1-2-4-19-17-31-28(32-18-19)33-9-5-21(6-10-33)25-16-23-26(30)22(15-24(29)27(23)38-25)20-7-11-34(12-8-20)39(36,37)14-3-13-35/h7,15,17-18,21,25,35H,2-6,8-14,16H2,1H3
InChIKeyZVYNOWNEQAVZAL-UHFFFAOYSA-N
MW562.68 g/mol
LogP3.73
Rot. Bonds9

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

3-[[4-[4,7-difluoro-2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]-2,3-dihydro-1-benzofuran-5-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]propan-1-ol (PubChem CID 54589269) has the molecular formula C28H36F2N4O4S and a molecular weight of 562.68 g/mol. Its IUPAC name is 3-[[4-[4,7-difluoro-2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]-2,3-dihydro-1-benzofuran-5-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]propan-1-ol.

Molecular Properties

Compound Name3-[[4-[4,7-difluoro-2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]-2,3-dihydro-1-benzofuran-5-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]propan-1-ol
PubChem CID54589269
Molecular FormulaC28H36F2N4O4S
Molecular Weight562.68 g/mol
Exact Mass562.24
IUPAC Name3-[[4-[4,7-difluoro-2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]-2,3-dihydro-1-benzofuran-5-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]propan-1-ol
SMILESCCCc1cnc(N2CCC(C3Cc4c(F)c(C5=CCN(S(=O)(=O)CCCO)CC5)cc(F)c4O3)CC2)nc1
InChIInChI=1S/C28H36F2N4O4S/c1-2-4-19-17-31-28(32-18-19)33-9-5-21(6-10-33)25-16-23-26(30)22(15-24(29)27(23)38-25)20-7-11-34(12-8-20)39(36,37)14-3-13-35/h7,15,17-18,21,25,35H,2-6,8-14,16H2,1H3
InChIKeyZVYNOWNEQAVZAL-UHFFFAOYSA-N
XLogP3.73
TPSA95.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.68
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[4,7-difluoro-2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]-2,3-dihydro-1-benzofuran-5-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]propan-1-ol?
The IUPAC name of 3-[[4-[4,7-difluoro-2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]-2,3-dihydro-1-benzofuran-5-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]propan-1-ol (CID 54589269) is 3-[[4-[4,7-difluoro-2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]-2,3-dihydro-1-benzofuran-5-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]propan-1-ol.
What is the SMILES notation for 3-[[4-[4,7-difluoro-2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]-2,3-dihydro-1-benzofuran-5-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]propan-1-ol?
The canonical SMILES for 3-[[4-[4,7-difluoro-2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]-2,3-dihydro-1-benzofuran-5-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]propan-1-ol is CCCc1cnc(N2CCC(C3Cc4c(F)c(C5=CCN(S(=O)(=O)CCCO)CC5)cc(F)c4O3)CC2)nc1.
What is the InChIKey of 3-[[4-[4,7-difluoro-2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]-2,3-dihydro-1-benzofuran-5-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]propan-1-ol?
The InChIKey is ZVYNOWNEQAVZAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36F2N4O4S/c1-2-4-19-17-31-28(32-18-19)33-9-5-21(6-10-33)25-16-23-26(30)22(15-24(29)27(23)38-25)20-7-11-34(12-8-20)39(36,37)14-3-13-35/h7,15,17-18,21,25,35H,2-6,8-14,16H2,1H3.
What are the key properties of 3-[[4-[4,7-difluoro-2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]-2,3-dihydro-1-benzofuran-5-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]propan-1-ol?
3-[[4-[4,7-difluoro-2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]-2,3-dihydro-1-benzofuran-5-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]propan-1-ol has a molecular weight of 562.68 g/mol, XLogP of 3.73, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[4,7-difluoro-2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]-2,3-dihydro-1-benzofuran-5-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]propan-1-ol is sourced from PubChem (CID 54589269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).