3-[3-fluoro-4-[4-[[1-[4-[5-fluoro-4-[3-(2-oxo-1-pyridinyl)phenyl]pyrimidin-2-yl]iminocyclohexanecarbonyl]-4-hydroxypiperidin-4-yl]methyl]piperidin-1-yl]anilino]piperidine-2,6-dione

C44H48F2N8O5 — CID 172590106

IUPAC3-[3-fluoro-4-[4-[[1-[4-[5-fluoro-4-[3-(2-oxo-1-pyridinyl)phenyl]pyrimidin-2-yl]iminocyclohexanecarbonyl]-4-hydroxypiperidin-4-yl]methyl]piperidin-1-yl]anilino]piperidine-2,6-dione
SMILESO=C1CCC(Nc2ccc(N3CCC(CC4(O)CCN(C(=O)C5CCC(=Nc6ncc(F)c(-c7cccc(-n8ccccc8=O)c7)n6)CC5)CC4)CC3)c(F)c2)C(=O)N1
InChIInChI=1S/C44H48F2N8O5/c45-34-25-32(48-36-12-14-38(55)50-41(36)57)11-13-37(34)52-20-15-28(16-21-52)26-44(59)17-22-53(23-18-44)42(58)29-7-9-31(10-8-29)49-43-47-27-35(46)40(51-43)30-4-3-5-33(24-30)54-19-2-1-6-39(54)56/h1-6,11,13,19,24-25,27-29,36,48,59H,7-10,12,14-18,20-23,26H2,(H,50,55,57)/b49-31-
InChIKeyAIMGSBDENCFYJJ-WLWOLPEWSA-N
MW806.92 g/mol
LogP5.71
Rot. Bonds9

About 3-[3-fluoro-4-[4-[[1-[4-[5-fluoro-4-[3-(2-oxo-1-pyridinyl)phenyl]pyrimidin-2-yl]iminocyclohexanecarbonyl]-4-hydroxypiperidin-4-yl]methyl]piperidin-1-yl]anilino]piperidine-2,6-dione

3-[3-fluoro-4-[4-[[1-[4-[5-fluoro-4-[3-(2-oxo-1-pyridinyl)phenyl]pyrimidin-2-yl]iminocyclohexanecarbonyl]-4-hydroxypiperidin-4-yl]methyl]piperidin-1-yl]anilino]piperidine-2,6-dione (PubChem CID 172590106) has the molecular formula C44H48F2N8O5 and a molecular weight of 806.92 g/mol. Its IUPAC name is 3-[3-fluoro-4-[4-[[1-[4-[5-fluoro-4-[3-(2-oxo-1-pyridinyl)phenyl]pyrimidin-2-yl]iminocyclohexanecarbonyl]-4-hydroxypiperidin-4-yl]methyl]piperidin-1-yl]anilino]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[3-fluoro-4-[4-[[1-[4-[5-fluoro-4-[3-(2-oxo-1-pyridinyl)phenyl]pyrimidin-2-yl]iminocyclohexanecarbonyl]-4-hydroxypiperidin-4-yl]methyl]piperidin-1-yl]anilino]piperidine-2,6-dione
PubChem CID172590106
Molecular FormulaC44H48F2N8O5
Molecular Weight806.92 g/mol
Exact Mass806.37
IUPAC Name3-[3-fluoro-4-[4-[[1-[4-[5-fluoro-4-[3-(2-oxo-1-pyridinyl)phenyl]pyrimidin-2-yl]iminocyclohexanecarbonyl]-4-hydroxypiperidin-4-yl]methyl]piperidin-1-yl]anilino]piperidine-2,6-dione
SMILESO=C1CCC(Nc2ccc(N3CCC(CC4(O)CCN(C(=O)C5CCC(=Nc6ncc(F)c(-c7cccc(-n8ccccc8=O)c7)n6)CC5)CC4)CC3)c(F)c2)C(=O)N1
InChIInChI=1S/C44H48F2N8O5/c45-34-25-32(48-36-12-14-38(55)50-41(36)57)11-13-37(34)52-20-15-28(16-21-52)26-44(59)17-22-53(23-18-44)42(58)29-7-9-31(10-8-29)49-43-47-27-35(46)40(51-43)30-4-3-5-33(24-30)54-19-2-1-6-39(54)56/h1-6,11,13,19,24-25,27-29,36,48,59H,7-10,12,14-18,20-23,26H2,(H,50,55,57)/b49-31-
InChIKeyAIMGSBDENCFYJJ-WLWOLPEWSA-N
XLogP5.71
TPSA162.12 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500806.92
LogP ≤ 55.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 3-[3-fluoro-4-[4-[[1-[4-[5-fluoro-4-[3-(2-oxo-1-pyridinyl)phenyl]pyrimidin-2-yl]iminocyclohexanecarbonyl]-4-hydroxypiperidin-4-yl]methyl]piperidin-1-yl]anilino]piperidine-2,6-dione with MolForge

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Related Compounds

3-[4-[1-[[1-(cyclohexanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]piperidin-4-yl]-3-fluoroanilino]piperidine-2,6-dione;1-[3-[5-fluoro-2-(fluoroamino)pyrimidin-4-yl]phenyl]pyridin-2-one
CID 172592016
1-[3-[2-(cyclohexylamino)-5-fluoropyrimidin-4-yl]phenyl]pyridin-2-one;1-[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperidin-4-yl]-4-hydroxypiperidine-4-carboxamide
CID 172592115
4-[[4-[4-[4-[[(3R)-2,6-dioxopiperidin-3-yl]amino]-2-fluorophenyl]piperazin-1-yl]cyclohexyl]-[5-fluoro-4-[3-(2-oxo-1-pyridinyl)phenyl]pyrimidin-2-yl]amino]cyclohexane-1-carboxamide
CID 172590916
3-[3-fluoro-4-[4-[[4-[4-[[5-fluoro-4-[3-(2-oxo-1,3-oxazinan-3-yl)phenyl]pyrimidin-2-yl]amino]cyclohexanecarbonyl]piperazin-1-yl]methyl]piperidin-1-yl]anilino]piperidine-2,6-dione
CID 172590401
[4-[[5-fluoro-4-[3-(2-oxo-1-pyridinyl)phenyl]pyrimidin-2-yl]amino]cyclohexyl] 4-[2-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperidin-1-yl]ethyl]piperidine-1-carboxylate
CID 172589859
3-[3-fluoro-4-[4-[[4-[4-[[5-fluoro-4-(3-morpholin-4-ylphenyl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]cyclohexyl]methyl]piperazin-1-yl]anilino]piperidine-2,6-dione;molecular hydrogen
CID 172589786
4-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperidin-1-yl]-N-[4-[[5-fluoro-4-[3-(2-oxo-1-pyridinyl)phenyl]pyrimidin-2-yl]amino]cyclohexyl]cyclohexane-1-carboxamide
CID 172591814
3-[3-fluoro-4-[4-(piperidine-4-carbonyl)piperazin-1-yl]anilino]piperidine-2,6-dione;hydrochloride
CID 178082091
1-[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperidin-4-yl]-N-[4-[[5-fluoro-4-(3-piperidin-1-ylphenyl)pyrimidin-2-yl]amino]cyclohexyl]piperidine-4-carboxamide
CID 172589803
3-[3-fluoro-4-[4-[[4-[4-[[5-fluoro-4-[3-(3-oxomorpholin-4-yl)phenyl]pyrimidin-2-yl]amino]cyclohexanecarbonyl]cyclohexyl]methyl]piperazin-1-yl]anilino]piperidine-2,6-dione
CID 172590428
1-[1-[2-fluoro-4-[(2-hydroxy-6-oxopiperidin-3-yl)amino]phenyl]piperidin-4-yl]-N-[4-[[5-fluoro-4-[3-(2-oxo-1-pyridinyl)phenyl]pyrimidin-2-yl]amino]cyclohexyl]piperidine-4-carboxamide
CID 172592510
1-[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]-3-fluoropiperidin-4-yl]-N-[4-[[5-fluoro-4-(3-morpholin-4-ylphenyl)pyrimidin-2-yl]amino]cyclohexyl]piperidine-4-carboxamide
CID 172591553

Frequently Asked Questions

What is the IUPAC name of 3-[3-fluoro-4-[4-[[1-[4-[5-fluoro-4-[3-(2-oxo-1-pyridinyl)phenyl]pyrimidin-2-yl]iminocyclohexanecarbonyl]-4-hydroxypiperidin-4-yl]methyl]piperidin-1-yl]anilino]piperidine-2,6-dione?
The IUPAC name of 3-[3-fluoro-4-[4-[[1-[4-[5-fluoro-4-[3-(2-oxo-1-pyridinyl)phenyl]pyrimidin-2-yl]iminocyclohexanecarbonyl]-4-hydroxypiperidin-4-yl]methyl]piperidin-1-yl]anilino]piperidine-2,6-dione (CID 172590106) is 3-[3-fluoro-4-[4-[[1-[4-[5-fluoro-4-[3-(2-oxo-1-pyridinyl)phenyl]pyrimidin-2-yl]iminocyclohexanecarbonyl]-4-hydroxypiperidin-4-yl]methyl]piperidin-1-yl]anilino]piperidine-2,6-dione.
What is the SMILES notation for 3-[3-fluoro-4-[4-[[1-[4-[5-fluoro-4-[3-(2-oxo-1-pyridinyl)phenyl]pyrimidin-2-yl]iminocyclohexanecarbonyl]-4-hydroxypiperidin-4-yl]methyl]piperidin-1-yl]anilino]piperidine-2,6-dione?
The canonical SMILES for 3-[3-fluoro-4-[4-[[1-[4-[5-fluoro-4-[3-(2-oxo-1-pyridinyl)phenyl]pyrimidin-2-yl]iminocyclohexanecarbonyl]-4-hydroxypiperidin-4-yl]methyl]piperidin-1-yl]anilino]piperidine-2,6-dione is O=C1CCC(Nc2ccc(N3CCC(CC4(O)CCN(C(=O)C5CCC(=Nc6ncc(F)c(-c7cccc(-n8ccccc8=O)c7)n6)CC5)CC4)CC3)c(F)c2)C(=O)N1.
What is the InChIKey of 3-[3-fluoro-4-[4-[[1-[4-[5-fluoro-4-[3-(2-oxo-1-pyridinyl)phenyl]pyrimidin-2-yl]iminocyclohexanecarbonyl]-4-hydroxypiperidin-4-yl]methyl]piperidin-1-yl]anilino]piperidine-2,6-dione?
The InChIKey is AIMGSBDENCFYJJ-WLWOLPEWSA-N. The full InChI is InChI=1S/C44H48F2N8O5/c45-34-25-32(48-36-12-14-38(55)50-41(36)57)11-13-37(34)52-20-15-28(16-21-52)26-44(59)17-22-53(23-18-44)42(58)29-7-9-31(10-8-29)49-43-47-27-35(46)40(51-43)30-4-3-5-33(24-30)54-19-2-1-6-39(54)56/h1-6,11,13,19,24-25,27-29,36,48,59H,7-10,12,14-18,20-23,26H2,(H,50,55,57)/b49-31-.
What are the key properties of 3-[3-fluoro-4-[4-[[1-[4-[5-fluoro-4-[3-(2-oxo-1-pyridinyl)phenyl]pyrimidin-2-yl]iminocyclohexanecarbonyl]-4-hydroxypiperidin-4-yl]methyl]piperidin-1-yl]anilino]piperidine-2,6-dione?
3-[3-fluoro-4-[4-[[1-[4-[5-fluoro-4-[3-(2-oxo-1-pyridinyl)phenyl]pyrimidin-2-yl]iminocyclohexanecarbonyl]-4-hydroxypiperidin-4-yl]methyl]piperidin-1-yl]anilino]piperidine-2,6-dione has a molecular weight of 806.92 g/mol, XLogP of 5.71, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-fluoro-4-[4-[[1-[4-[5-fluoro-4-[3-(2-oxo-1-pyridinyl)phenyl]pyrimidin-2-yl]iminocyclohexanecarbonyl]-4-hydroxypiperidin-4-yl]methyl]piperidin-1-yl]anilino]piperidine-2,6-dione is sourced from PubChem (CID 172590106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).