4-[[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]-2-methylbutan-2-ol

C30H40F2N4O4S — CID 54589270

IUPAC4-[[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]-2-methylbutan-2-ol
SMILESCCCc1cnc(N2CCC(C3Cc4c(F)c(C5=CCN(S(=O)(=O)CCC(C)(C)O)CC5)cc(F)c4O3)CC2)nc1
InChIInChI=1S/C30H40F2N4O4S/c1-4-5-20-18-33-29(34-19-20)35-11-6-22(7-12-35)26-17-24-27(32)23(16-25(31)28(24)40-26)21-8-13-36(14-9-21)41(38,39)15-10-30(2,3)37/h8,16,18-19,22,26,37H,4-7,9-15,17H2,1-3H3
InChIKeyRLNJMHMBIJOATD-UHFFFAOYSA-N
MW590.74 g/mol
LogP4.51
Rot. Bonds9

About 4-[[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]-2-methylbutan-2-ol

4-[[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]-2-methylbutan-2-ol (PubChem CID 54589270) has the molecular formula C30H40F2N4O4S and a molecular weight of 590.74 g/mol. Its IUPAC name is 4-[[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]-2-methylbutan-2-ol.

Molecular Properties

Compound Name4-[[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]-2-methylbutan-2-ol
PubChem CID54589270
Molecular FormulaC30H40F2N4O4S
Molecular Weight590.74 g/mol
Exact Mass590.27
IUPAC Name4-[[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]-2-methylbutan-2-ol
SMILESCCCc1cnc(N2CCC(C3Cc4c(F)c(C5=CCN(S(=O)(=O)CCC(C)(C)O)CC5)cc(F)c4O3)CC2)nc1
InChIInChI=1S/C30H40F2N4O4S/c1-4-5-20-18-33-29(34-19-20)35-11-6-22(7-12-35)26-17-24-27(32)23(16-25(31)28(24)40-26)21-8-13-36(14-9-21)41(38,39)15-10-30(2,3)37/h8,16,18-19,22,26,37H,4-7,9-15,17H2,1-3H3
InChIKeyRLNJMHMBIJOATD-UHFFFAOYSA-N
XLogP4.51
TPSA95.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500590.74
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-[[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]-2-methylbutan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[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]-2-methylbutan-2-ol?
The IUPAC name of 4-[[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]-2-methylbutan-2-ol (CID 54589270) is 4-[[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]-2-methylbutan-2-ol.
What is the SMILES notation for 4-[[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]-2-methylbutan-2-ol?
The canonical SMILES for 4-[[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]-2-methylbutan-2-ol is CCCc1cnc(N2CCC(C3Cc4c(F)c(C5=CCN(S(=O)(=O)CCC(C)(C)O)CC5)cc(F)c4O3)CC2)nc1.
What is the InChIKey of 4-[[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]-2-methylbutan-2-ol?
The InChIKey is RLNJMHMBIJOATD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40F2N4O4S/c1-4-5-20-18-33-29(34-19-20)35-11-6-22(7-12-35)26-17-24-27(32)23(16-25(31)28(24)40-26)21-8-13-36(14-9-21)41(38,39)15-10-30(2,3)37/h8,16,18-19,22,26,37H,4-7,9-15,17H2,1-3H3.
What are the key properties of 4-[[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]-2-methylbutan-2-ol?
4-[[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]-2-methylbutan-2-ol has a molecular weight of 590.74 g/mol, XLogP of 4.51, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[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]-2-methylbutan-2-ol is sourced from PubChem (CID 54589270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).