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

C29H30F2N4O3S — CID 155434014

IUPAC3-[[1-(4,4-difluoro-2-thiophen-2-ylcyclohexanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]-7-phenylpyrrolo[2,3-d]pyrimidin-4-one
SMILESO=C(C1CCC(F)(F)CC1c1cccs1)N1CCC(O)(Cn2cnc3c(ccn3-c3ccccc3)c2=O)CC1
InChIInChI=1S/C29H30F2N4O3S/c30-29(31)10-8-21(23(17-29)24-7-4-16-39-24)26(36)33-14-11-28(38,12-15-33)18-34-19-32-25-22(27(34)37)9-13-35(25)20-5-2-1-3-6-20/h1-7,9,13,16,19,21,23,38H,8,10-12,14-15,17-18H2
InChIKeyWKXMMKYJCMEKLU-UHFFFAOYSA-N
MW552.65 g/mol
LogP4.82
Rot. Bonds5

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

3-[[1-(4,4-difluoro-2-thiophen-2-ylcyclohexanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]-7-phenylpyrrolo[2,3-d]pyrimidin-4-one (PubChem CID 155434014) has the molecular formula C29H30F2N4O3S and a molecular weight of 552.65 g/mol. Its IUPAC name is 3-[[1-(4,4-difluoro-2-thiophen-2-ylcyclohexanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]-7-phenylpyrrolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-[[1-(4,4-difluoro-2-thiophen-2-ylcyclohexanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]-7-phenylpyrrolo[2,3-d]pyrimidin-4-one
PubChem CID155434014
Molecular FormulaC29H30F2N4O3S
Molecular Weight552.65 g/mol
Exact Mass552.20
IUPAC Name3-[[1-(4,4-difluoro-2-thiophen-2-ylcyclohexanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]-7-phenylpyrrolo[2,3-d]pyrimidin-4-one
SMILESO=C(C1CCC(F)(F)CC1c1cccs1)N1CCC(O)(Cn2cnc3c(ccn3-c3ccccc3)c2=O)CC1
InChIInChI=1S/C29H30F2N4O3S/c30-29(31)10-8-21(23(17-29)24-7-4-16-39-24)26(36)33-14-11-28(38,12-15-33)18-34-19-32-25-22(27(34)37)9-13-35(25)20-5-2-1-3-6-20/h1-7,9,13,16,19,21,23,38H,8,10-12,14-15,17-18H2
InChIKeyWKXMMKYJCMEKLU-UHFFFAOYSA-N
XLogP4.82
TPSA80.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.65
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-[[1-(4,4-difluoro-2-thiophen-2-ylcyclohexanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]-7-phenylpyrrolo[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-phenylpyrrolo[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-phenylpyrrolo[2,3-d]pyrimidin-4-one (CID 155434014) is 3-[[1-(4,4-difluoro-2-thiophen-2-ylcyclohexanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]-7-phenylpyrrolo[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-phenylpyrrolo[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-phenylpyrrolo[2,3-d]pyrimidin-4-one is O=C(C1CCC(F)(F)CC1c1cccs1)N1CCC(O)(Cn2cnc3c(ccn3-c3ccccc3)c2=O)CC1.
What is the InChIKey of 3-[[1-(4,4-difluoro-2-thiophen-2-ylcyclohexanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]-7-phenylpyrrolo[2,3-d]pyrimidin-4-one?
The InChIKey is WKXMMKYJCMEKLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30F2N4O3S/c30-29(31)10-8-21(23(17-29)24-7-4-16-39-24)26(36)33-14-11-28(38,12-15-33)18-34-19-32-25-22(27(34)37)9-13-35(25)20-5-2-1-3-6-20/h1-7,9,13,16,19,21,23,38H,8,10-12,14-15,17-18H2.
What are the key properties of 3-[[1-(4,4-difluoro-2-thiophen-2-ylcyclohexanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]-7-phenylpyrrolo[2,3-d]pyrimidin-4-one?
3-[[1-(4,4-difluoro-2-thiophen-2-ylcyclohexanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]-7-phenylpyrrolo[2,3-d]pyrimidin-4-one has a molecular weight of 552.65 g/mol, XLogP of 4.82, 5 rotatable bonds, 1 hydrogen bond donors, and 7 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-phenylpyrrolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 155434014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).