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3-[[1-(4,4-difluoro-2-thiophen-2-ylcyclohexanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]-7-(4-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-one

C30H32F2N4O4S — CID 155434131

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC3-[[1-(4,4-difluoro-2-thiophen-2-ylcyclohexanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]-7-(4-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-one
SMILESCOc1ccc(-n2ccc3c(=O)n(CC4(O)CCN(C(=O)C5CCC(F)(F)CC5c5cccs5)CC4)cnc32)cc1
InChIInChI=1S/C30H32F2N4O4S/c1-40-21-6-4-20(5-7-21)36-13-9-23-26(36)33-19-35(28(23)38)18-29(39)11-14-34(15-12-29)27(37)22-8-10-30(31,32)17-24(22)25-3-2-16-41-25/h2-7,9,13,16,19,22,24,39H,8,10-12,14-15,17-18H2,1H3
InChIKeyAUSAKQOUOTVJKL-UHFFFAOYSA-N
MW582.67 g/mol
LogP4.83
Rot. Bonds6

About 3-[[1-(4,4-difluoro-2-thiophen-2-ylcyclohexanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]-7-(4-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-one

3-[[1-(4,4-difluoro-2-thiophen-2-ylcyclohexanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]-7-(4-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-one (PubChem CID 155434131) has the molecular formula C30H32F2N4O4S and a molecular weight of 582.67 g/mol. Its IUPAC name is 3-[[1-(4,4-difluoro-2-thiophen-2-ylcyclohexanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]-7-(4-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-[[1-(4,4-difluoro-2-thiophen-2-ylcyclohexanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]-7-(4-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-one
PubChem CID155434131
Molecular FormulaC30H32F2N4O4S
Molecular Weight582.67 g/mol
Exact Mass582.21
IUPAC Name3-[[1-(4,4-difluoro-2-thiophen-2-ylcyclohexanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]-7-(4-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-one
SMILESCOc1ccc(-n2ccc3c(=O)n(CC4(O)CCN(C(=O)C5CCC(F)(F)CC5c5cccs5)CC4)cnc32)cc1
InChIInChI=1S/C30H32F2N4O4S/c1-40-21-6-4-20(5-7-21)36-13-9-23-26(36)33-19-35(28(23)38)18-29(39)11-14-34(15-12-29)27(37)22-8-10-30(31,32)17-24(22)25-3-2-16-41-25/h2-7,9,13,16,19,22,24,39H,8,10-12,14-15,17-18H2,1H3
InChIKeyAUSAKQOUOTVJKL-UHFFFAOYSA-N
XLogP4.83
TPSA89.59 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.67
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 3-[[1-(4,4-difluoro-2-thiophen-2-ylcyclohexanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]-7-(4-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[1-(4,4-difluoro-2-thiophen-2-ylcyclohexanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]-7-(4-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-[[1-(4,4-difluoro-2-thiophen-2-ylcyclohexanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]-7-(4-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-one (CID 155434131) is 3-[[1-(4,4-difluoro-2-thiophen-2-ylcyclohexanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]-7-(4-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-[[1-(4,4-difluoro-2-thiophen-2-ylcyclohexanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]-7-(4-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-[[1-(4,4-difluoro-2-thiophen-2-ylcyclohexanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]-7-(4-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-one is COc1ccc(-n2ccc3c(=O)n(CC4(O)CCN(C(=O)C5CCC(F)(F)CC5c5cccs5)CC4)cnc32)cc1.
What is the InChIKey of 3-[[1-(4,4-difluoro-2-thiophen-2-ylcyclohexanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]-7-(4-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-one?
The InChIKey is AUSAKQOUOTVJKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32F2N4O4S/c1-40-21-6-4-20(5-7-21)36-13-9-23-26(36)33-19-35(28(23)38)18-29(39)11-14-34(15-12-29)27(37)22-8-10-30(31,32)17-24(22)25-3-2-16-41-25/h2-7,9,13,16,19,22,24,39H,8,10-12,14-15,17-18H2,1H3.
What are the key properties of 3-[[1-(4,4-difluoro-2-thiophen-2-ylcyclohexanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]-7-(4-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-one?
3-[[1-(4,4-difluoro-2-thiophen-2-ylcyclohexanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]-7-(4-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-one has a molecular weight of 582.67 g/mol, XLogP of 4.83, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(4,4-difluoro-2-thiophen-2-ylcyclohexanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]-7-(4-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 155434131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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