1-(1,3-benzodioxol-5-ylmethyl)-3-fluoro-5-[6-methyl-2-[3-phenyl-3-(pyridin-4-ylmethoxy)propyl]sulfonylpyrimidin-4-yl]pyridin-2-one

C33H29FN4O6S — CID 138651011

IUPAC1-(1,3-benzodioxol-5-ylmethyl)-3-fluoro-5-[6-methyl-2-[3-phenyl-3-(pyridin-4-ylmethoxy)propyl]sulfonylpyrimidin-4-yl]pyridin-2-one
SMILESCc1cc(-c2cc(F)c(=O)n(Cc3ccc4c(c3)OCO4)c2)nc(S(=O)(=O)CCC(OCc2ccncc2)c2ccccc2)n1
InChIInChI=1S/C33H29FN4O6S/c1-22-15-28(26-17-27(34)32(39)38(19-26)18-24-7-8-30-31(16-24)44-21-43-30)37-33(36-22)45(40,41)14-11-29(25-5-3-2-4-6-25)42-20-23-9-12-35-13-10-23/h2-10,12-13,15-17,19,29H,11,14,18,20-21H2,1H3
InChIKeyWJLYYCZCOGSACC-UHFFFAOYSA-N
MW628.68 g/mol
LogP5.05
Rot. Bonds11

About 1-(1,3-benzodioxol-5-ylmethyl)-3-fluoro-5-[6-methyl-2-[3-phenyl-3-(pyridin-4-ylmethoxy)propyl]sulfonylpyrimidin-4-yl]pyridin-2-one

1-(1,3-benzodioxol-5-ylmethyl)-3-fluoro-5-[6-methyl-2-[3-phenyl-3-(pyridin-4-ylmethoxy)propyl]sulfonylpyrimidin-4-yl]pyridin-2-one (PubChem CID 138651011) has the molecular formula C33H29FN4O6S and a molecular weight of 628.68 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)-3-fluoro-5-[6-methyl-2-[3-phenyl-3-(pyridin-4-ylmethoxy)propyl]sulfonylpyrimidin-4-yl]pyridin-2-one.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylmethyl)-3-fluoro-5-[6-methyl-2-[3-phenyl-3-(pyridin-4-ylmethoxy)propyl]sulfonylpyrimidin-4-yl]pyridin-2-one
PubChem CID138651011
Molecular FormulaC33H29FN4O6S
Molecular Weight628.68 g/mol
Exact Mass628.18
IUPAC Name1-(1,3-benzodioxol-5-ylmethyl)-3-fluoro-5-[6-methyl-2-[3-phenyl-3-(pyridin-4-ylmethoxy)propyl]sulfonylpyrimidin-4-yl]pyridin-2-one
SMILESCc1cc(-c2cc(F)c(=O)n(Cc3ccc4c(c3)OCO4)c2)nc(S(=O)(=O)CCC(OCc2ccncc2)c2ccccc2)n1
InChIInChI=1S/C33H29FN4O6S/c1-22-15-28(26-17-27(34)32(39)38(19-26)18-24-7-8-30-31(16-24)44-21-43-30)37-33(36-22)45(40,41)14-11-29(25-5-3-2-4-6-25)42-20-23-9-12-35-13-10-23/h2-10,12-13,15-17,19,29H,11,14,18,20-21H2,1H3
InChIKeyWJLYYCZCOGSACC-UHFFFAOYSA-N
XLogP5.05
TPSA122.50 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.68
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-3-fluoro-5-[6-methyl-2-[3-phenyl-3-(pyridin-4-ylmethoxy)propyl]sulfonylpyrimidin-4-yl]pyridin-2-one?
The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-3-fluoro-5-[6-methyl-2-[3-phenyl-3-(pyridin-4-ylmethoxy)propyl]sulfonylpyrimidin-4-yl]pyridin-2-one (CID 138651011) is 1-(1,3-benzodioxol-5-ylmethyl)-3-fluoro-5-[6-methyl-2-[3-phenyl-3-(pyridin-4-ylmethoxy)propyl]sulfonylpyrimidin-4-yl]pyridin-2-one.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)-3-fluoro-5-[6-methyl-2-[3-phenyl-3-(pyridin-4-ylmethoxy)propyl]sulfonylpyrimidin-4-yl]pyridin-2-one?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-3-fluoro-5-[6-methyl-2-[3-phenyl-3-(pyridin-4-ylmethoxy)propyl]sulfonylpyrimidin-4-yl]pyridin-2-one is Cc1cc(-c2cc(F)c(=O)n(Cc3ccc4c(c3)OCO4)c2)nc(S(=O)(=O)CCC(OCc2ccncc2)c2ccccc2)n1.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)-3-fluoro-5-[6-methyl-2-[3-phenyl-3-(pyridin-4-ylmethoxy)propyl]sulfonylpyrimidin-4-yl]pyridin-2-one?
The InChIKey is WJLYYCZCOGSACC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29FN4O6S/c1-22-15-28(26-17-27(34)32(39)38(19-26)18-24-7-8-30-31(16-24)44-21-43-30)37-33(36-22)45(40,41)14-11-29(25-5-3-2-4-6-25)42-20-23-9-12-35-13-10-23/h2-10,12-13,15-17,19,29H,11,14,18,20-21H2,1H3.
What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)-3-fluoro-5-[6-methyl-2-[3-phenyl-3-(pyridin-4-ylmethoxy)propyl]sulfonylpyrimidin-4-yl]pyridin-2-one?
1-(1,3-benzodioxol-5-ylmethyl)-3-fluoro-5-[6-methyl-2-[3-phenyl-3-(pyridin-4-ylmethoxy)propyl]sulfonylpyrimidin-4-yl]pyridin-2-one has a molecular weight of 628.68 g/mol, XLogP of 5.05, 11 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-ylmethyl)-3-fluoro-5-[6-methyl-2-[3-phenyl-3-(pyridin-4-ylmethoxy)propyl]sulfonylpyrimidin-4-yl]pyridin-2-one is sourced from PubChem (CID 138651011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).