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

C30H32F2N4O5 — CID 155163118

IUPAC3-[[1-[(1S,2S)-4,4-difluoro-2-(furan-3-yl)cyclohexanecarbonyl]-4-hydroxypiperidin-4-yl]methyl]-7-(4-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-one
SMILESCOc1ccc(-n2ccc3c(=O)n(CC4(O)CCN(C(=O)[C@H]5CCC(F)(F)C[C@@H]5c5ccoc5)CC4)cnc32)cc1
InChIInChI=1S/C30H32F2N4O5/c1-40-22-4-2-21(3-5-22)36-12-7-24-26(36)33-19-35(28(24)38)18-29(39)10-13-34(14-11-29)27(37)23-6-9-30(31,32)16-25(23)20-8-15-41-17-20/h2-5,7-8,12,15,17,19,23,25,39H,6,9-11,13-14,16,18H2,1H3/t23-,25+/m0/s1
InChIKeyDGORZXUTJCGTDB-UKILVPOCSA-N
MW566.61 g/mol
LogP4.36
Rot. Bonds6

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

3-[[1-[(1S,2S)-4,4-difluoro-2-(furan-3-yl)cyclohexanecarbonyl]-4-hydroxypiperidin-4-yl]methyl]-7-(4-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-one (PubChem CID 155163118) has the molecular formula C30H32F2N4O5 and a molecular weight of 566.61 g/mol. Its IUPAC name is 3-[[1-[(1S,2S)-4,4-difluoro-2-(furan-3-yl)cyclohexanecarbonyl]-4-hydroxypiperidin-4-yl]methyl]-7-(4-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-[[1-[(1S,2S)-4,4-difluoro-2-(furan-3-yl)cyclohexanecarbonyl]-4-hydroxypiperidin-4-yl]methyl]-7-(4-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-one
PubChem CID155163118
Molecular FormulaC30H32F2N4O5
Molecular Weight566.61 g/mol
Exact Mass566.23
IUPAC Name3-[[1-[(1S,2S)-4,4-difluoro-2-(furan-3-yl)cyclohexanecarbonyl]-4-hydroxypiperidin-4-yl]methyl]-7-(4-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-one
SMILESCOc1ccc(-n2ccc3c(=O)n(CC4(O)CCN(C(=O)[C@H]5CCC(F)(F)C[C@@H]5c5ccoc5)CC4)cnc32)cc1
InChIInChI=1S/C30H32F2N4O5/c1-40-22-4-2-21(3-5-22)36-12-7-24-26(36)33-19-35(28(24)38)18-29(39)10-13-34(14-11-29)27(37)23-6-9-30(31,32)16-25(23)20-8-15-41-17-20/h2-5,7-8,12,15,17,19,23,25,39H,6,9-11,13-14,16,18H2,1H3/t23-,25+/m0/s1
InChIKeyDGORZXUTJCGTDB-UKILVPOCSA-N
XLogP4.36
TPSA102.73 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.61
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[[1-[(1S,2S)-4,4-difluoro-2-(furan-3-yl)cyclohexanecarbonyl]-4-hydroxypiperidin-4-yl]methyl]-7-(4-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-[[1-[(1S,2S)-4,4-difluoro-2-(furan-3-yl)cyclohexanecarbonyl]-4-hydroxypiperidin-4-yl]methyl]-7-(4-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-one (CID 155163118) is 3-[[1-[(1S,2S)-4,4-difluoro-2-(furan-3-yl)cyclohexanecarbonyl]-4-hydroxypiperidin-4-yl]methyl]-7-(4-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-[[1-[(1S,2S)-4,4-difluoro-2-(furan-3-yl)cyclohexanecarbonyl]-4-hydroxypiperidin-4-yl]methyl]-7-(4-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-[[1-[(1S,2S)-4,4-difluoro-2-(furan-3-yl)cyclohexanecarbonyl]-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)[C@H]5CCC(F)(F)C[C@@H]5c5ccoc5)CC4)cnc32)cc1.
What is the InChIKey of 3-[[1-[(1S,2S)-4,4-difluoro-2-(furan-3-yl)cyclohexanecarbonyl]-4-hydroxypiperidin-4-yl]methyl]-7-(4-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-one?
The InChIKey is DGORZXUTJCGTDB-UKILVPOCSA-N. The full InChI is InChI=1S/C30H32F2N4O5/c1-40-22-4-2-21(3-5-22)36-12-7-24-26(36)33-19-35(28(24)38)18-29(39)10-13-34(14-11-29)27(37)23-6-9-30(31,32)16-25(23)20-8-15-41-17-20/h2-5,7-8,12,15,17,19,23,25,39H,6,9-11,13-14,16,18H2,1H3/t23-,25+/m0/s1.
What are the key properties of 3-[[1-[(1S,2S)-4,4-difluoro-2-(furan-3-yl)cyclohexanecarbonyl]-4-hydroxypiperidin-4-yl]methyl]-7-(4-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-one?
3-[[1-[(1S,2S)-4,4-difluoro-2-(furan-3-yl)cyclohexanecarbonyl]-4-hydroxypiperidin-4-yl]methyl]-7-(4-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-one has a molecular weight of 566.61 g/mol, XLogP of 4.36, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-[(1S,2S)-4,4-difluoro-2-(furan-3-yl)cyclohexanecarbonyl]-4-hydroxypiperidin-4-yl]methyl]-7-(4-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 155163118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).