1-(1,3-benzodioxol-5-ylmethyl)-3-fluoro-5-[6-methyl-2-[3-[(1-methylazetidin-3-yl)methoxy]-3-phenylpropyl]sulfonylpyrimidin-4-yl]pyridin-2-one

C32H33FN4O6S — CID 134201826

IUPAC1-(1,3-benzodioxol-5-ylmethyl)-3-fluoro-5-[6-methyl-2-[3-[(1-methylazetidin-3-yl)methoxy]-3-phenylpropyl]sulfonylpyrimidin-4-yl]pyridin-2-one
SMILESCc1cc(-c2cc(F)c(=O)n(Cc3ccc4c(c3)OCO4)c2)nc(S(=O)(=O)CCC(OCC2CN(C)C2)c2ccccc2)n1
InChIInChI=1S/C32H33FN4O6S/c1-21-12-27(25-14-26(33)31(38)37(18-25)17-22-8-9-29-30(13-22)43-20-42-29)35-32(34-21)44(39,40)11-10-28(24-6-4-3-5-7-24)41-19-23-15-36(2)16-23/h3-9,12-14,18,23,28H,10-11,15-17,19-20H2,1-2H3
InChIKeyUCCYDGHNRDUHLI-UHFFFAOYSA-N
MW620.70 g/mol
LogP4.01
Rot. Bonds11

About 1-(1,3-benzodioxol-5-ylmethyl)-3-fluoro-5-[6-methyl-2-[3-[(1-methylazetidin-3-yl)methoxy]-3-phenylpropyl]sulfonylpyrimidin-4-yl]pyridin-2-one

1-(1,3-benzodioxol-5-ylmethyl)-3-fluoro-5-[6-methyl-2-[3-[(1-methylazetidin-3-yl)methoxy]-3-phenylpropyl]sulfonylpyrimidin-4-yl]pyridin-2-one (PubChem CID 134201826) has the molecular formula C32H33FN4O6S and a molecular weight of 620.70 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)-3-fluoro-5-[6-methyl-2-[3-[(1-methylazetidin-3-yl)methoxy]-3-phenylpropyl]sulfonylpyrimidin-4-yl]pyridin-2-one.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylmethyl)-3-fluoro-5-[6-methyl-2-[3-[(1-methylazetidin-3-yl)methoxy]-3-phenylpropyl]sulfonylpyrimidin-4-yl]pyridin-2-one
PubChem CID134201826
Molecular FormulaC32H33FN4O6S
Molecular Weight620.70 g/mol
Exact Mass620.21
IUPAC Name1-(1,3-benzodioxol-5-ylmethyl)-3-fluoro-5-[6-methyl-2-[3-[(1-methylazetidin-3-yl)methoxy]-3-phenylpropyl]sulfonylpyrimidin-4-yl]pyridin-2-one
SMILESCc1cc(-c2cc(F)c(=O)n(Cc3ccc4c(c3)OCO4)c2)nc(S(=O)(=O)CCC(OCC2CN(C)C2)c2ccccc2)n1
InChIInChI=1S/C32H33FN4O6S/c1-21-12-27(25-14-26(33)31(38)37(18-25)17-22-8-9-29-30(13-22)43-20-42-29)35-32(34-21)44(39,40)11-10-28(24-6-4-3-5-7-24)41-19-23-15-36(2)16-23/h3-9,12-14,18,23,28H,10-11,15-17,19-20H2,1-2H3
InChIKeyUCCYDGHNRDUHLI-UHFFFAOYSA-N
XLogP4.01
TPSA112.85 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500620.70
LogP ≤ 54.01
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-[(1-methylazetidin-3-yl)methoxy]-3-phenylpropyl]sulfonylpyrimidin-4-yl]pyridin-2-one?
The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-3-fluoro-5-[6-methyl-2-[3-[(1-methylazetidin-3-yl)methoxy]-3-phenylpropyl]sulfonylpyrimidin-4-yl]pyridin-2-one (CID 134201826) is 1-(1,3-benzodioxol-5-ylmethyl)-3-fluoro-5-[6-methyl-2-[3-[(1-methylazetidin-3-yl)methoxy]-3-phenylpropyl]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-[(1-methylazetidin-3-yl)methoxy]-3-phenylpropyl]sulfonylpyrimidin-4-yl]pyridin-2-one?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-3-fluoro-5-[6-methyl-2-[3-[(1-methylazetidin-3-yl)methoxy]-3-phenylpropyl]sulfonylpyrimidin-4-yl]pyridin-2-one is Cc1cc(-c2cc(F)c(=O)n(Cc3ccc4c(c3)OCO4)c2)nc(S(=O)(=O)CCC(OCC2CN(C)C2)c2ccccc2)n1.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)-3-fluoro-5-[6-methyl-2-[3-[(1-methylazetidin-3-yl)methoxy]-3-phenylpropyl]sulfonylpyrimidin-4-yl]pyridin-2-one?
The InChIKey is UCCYDGHNRDUHLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33FN4O6S/c1-21-12-27(25-14-26(33)31(38)37(18-25)17-22-8-9-29-30(13-22)43-20-42-29)35-32(34-21)44(39,40)11-10-28(24-6-4-3-5-7-24)41-19-23-15-36(2)16-23/h3-9,12-14,18,23,28H,10-11,15-17,19-20H2,1-2H3.
What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)-3-fluoro-5-[6-methyl-2-[3-[(1-methylazetidin-3-yl)methoxy]-3-phenylpropyl]sulfonylpyrimidin-4-yl]pyridin-2-one?
1-(1,3-benzodioxol-5-ylmethyl)-3-fluoro-5-[6-methyl-2-[3-[(1-methylazetidin-3-yl)methoxy]-3-phenylpropyl]sulfonylpyrimidin-4-yl]pyridin-2-one has a molecular weight of 620.70 g/mol, XLogP of 4.01, 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-[(1-methylazetidin-3-yl)methoxy]-3-phenylpropyl]sulfonylpyrimidin-4-yl]pyridin-2-one is sourced from PubChem (CID 134201826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).