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

C29H39FN4O4S — CID 54589149

IUPAC4-[[4-[7-fluoro-2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]-2,3-dihydro-1-benzofuran-5-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]butan-1-ol
SMILESCCCc1cnc(N2CCC(C3Cc4cc(C5=CCN(S(=O)(=O)CCCCO)CC5)cc(F)c4O3)CC2)nc1
InChIInChI=1S/C29H39FN4O4S/c1-2-5-21-19-31-29(32-20-21)33-10-6-23(7-11-33)27-18-25-16-24(17-26(30)28(25)38-27)22-8-12-34(13-9-22)39(36,37)15-4-3-14-35/h8,16-17,19-20,23,27,35H,2-7,9-15,18H2,1H3
InChIKeyXHSHAXCLOWPGEZ-UHFFFAOYSA-N
MW558.72 g/mol
LogP3.98
Rot. Bonds10

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

4-[[4-[7-fluoro-2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]-2,3-dihydro-1-benzofuran-5-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]butan-1-ol (PubChem CID 54589149) has the molecular formula C29H39FN4O4S and a molecular weight of 558.72 g/mol. Its IUPAC name is 4-[[4-[7-fluoro-2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]-2,3-dihydro-1-benzofuran-5-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]butan-1-ol.

Molecular Properties

Compound Name4-[[4-[7-fluoro-2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]-2,3-dihydro-1-benzofuran-5-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]butan-1-ol
PubChem CID54589149
Molecular FormulaC29H39FN4O4S
Molecular Weight558.72 g/mol
Exact Mass558.27
IUPAC Name4-[[4-[7-fluoro-2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]-2,3-dihydro-1-benzofuran-5-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]butan-1-ol
SMILESCCCc1cnc(N2CCC(C3Cc4cc(C5=CCN(S(=O)(=O)CCCCO)CC5)cc(F)c4O3)CC2)nc1
InChIInChI=1S/C29H39FN4O4S/c1-2-5-21-19-31-29(32-20-21)33-10-6-23(7-11-33)27-18-25-16-24(17-26(30)28(25)38-27)22-8-12-34(13-9-22)39(36,37)15-4-3-14-35/h8,16-17,19-20,23,27,35H,2-7,9-15,18H2,1H3
InChIKeyXHSHAXCLOWPGEZ-UHFFFAOYSA-N
XLogP3.98
TPSA95.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.72
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

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Related Compounds

CID 54589151
CID 54589151
CID 54589230
CID 54589230
CID 54589231
CID 54589231
CID 54589269
CID 54589269
CID 54589270
CID 54589270
CID 68211518
CID 68211518
CID 68211526
CID 68211526
CID 68211777
CID 68211777
CID 68211779
CID 68211779
CID 68211781
CID 68211781
CID 68211784
CID 68211784
CID 68211791
CID 68211791

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[7-fluoro-2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]-2,3-dihydro-1-benzofuran-5-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]butan-1-ol?
The IUPAC name of 4-[[4-[7-fluoro-2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]-2,3-dihydro-1-benzofuran-5-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]butan-1-ol (CID 54589149) is 4-[[4-[7-fluoro-2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]-2,3-dihydro-1-benzofuran-5-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]butan-1-ol.
What is the SMILES notation for 4-[[4-[7-fluoro-2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]-2,3-dihydro-1-benzofuran-5-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]butan-1-ol?
The canonical SMILES for 4-[[4-[7-fluoro-2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]-2,3-dihydro-1-benzofuran-5-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]butan-1-ol is CCCc1cnc(N2CCC(C3Cc4cc(C5=CCN(S(=O)(=O)CCCCO)CC5)cc(F)c4O3)CC2)nc1.
What is the InChIKey of 4-[[4-[7-fluoro-2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]-2,3-dihydro-1-benzofuran-5-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]butan-1-ol?
The InChIKey is XHSHAXCLOWPGEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39FN4O4S/c1-2-5-21-19-31-29(32-20-21)33-10-6-23(7-11-33)27-18-25-16-24(17-26(30)28(25)38-27)22-8-12-34(13-9-22)39(36,37)15-4-3-14-35/h8,16-17,19-20,23,27,35H,2-7,9-15,18H2,1H3.
What are the key properties of 4-[[4-[7-fluoro-2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]-2,3-dihydro-1-benzofuran-5-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]butan-1-ol?
4-[[4-[7-fluoro-2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]-2,3-dihydro-1-benzofuran-5-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]butan-1-ol has a molecular weight of 558.72 g/mol, XLogP of 3.98, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[7-fluoro-2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]-2,3-dihydro-1-benzofuran-5-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]butan-1-ol is sourced from PubChem (CID 54589149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).