N-[1-[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]-3,3-difluoropiperidin-4-yl]piperidin-4-yl]-4-[[5-fluoro-4-[3-(2-oxopiperidin-1-yl)phenyl]pyrimidin-2-yl]amino]cyclohexane-1-carboxamide

C43H51F4N9O4 — CID 172590854

IUPACN-[1-[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]-3,3-difluoropiperidin-4-yl]piperidin-4-yl]-4-[[5-fluoro-4-[3-(2-oxopiperidin-1-yl)phenyl]pyrimidin-2-yl]amino]cyclohexane-1-carboxamide
SMILESO=C1CCC(Nc2ccc(N3CCC(N4CCC(NC(=O)C5CCC(Nc6ncc(F)c(-c7cccc(N8CCCCC8=O)c7)n6)CC5)CC4)C(F)(F)C3)c(F)c2)C(=O)N1
InChIInChI=1S/C43H51F4N9O4/c44-32-23-30(49-34-12-14-37(57)52-41(34)60)11-13-35(32)55-21-17-36(43(46,47)25-55)54-19-15-29(16-20-54)50-40(59)26-7-9-28(10-8-26)51-42-48-24-33(45)39(53-42)27-4-3-5-31(22-27)56-18-2-1-6-38(56)58/h3-5,11,13,22-24,26,28-29,34,36,49H,1-2,6-10,12,14-21,25H2,(H,50,59)(H,48,51,53)(H,52,57,60)
InChIKeyUQPOMEQOZNFLMO-UHFFFAOYSA-N
MW833.93 g/mol
LogP5.62
Rot. Bonds10

About N-[1-[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]-3,3-difluoropiperidin-4-yl]piperidin-4-yl]-4-[[5-fluoro-4-[3-(2-oxopiperidin-1-yl)phenyl]pyrimidin-2-yl]amino]cyclohexane-1-carboxamide

N-[1-[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]-3,3-difluoropiperidin-4-yl]piperidin-4-yl]-4-[[5-fluoro-4-[3-(2-oxopiperidin-1-yl)phenyl]pyrimidin-2-yl]amino]cyclohexane-1-carboxamide (PubChem CID 172590854) has the molecular formula C43H51F4N9O4 and a molecular weight of 833.93 g/mol. Its IUPAC name is N-[1-[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]-3,3-difluoropiperidin-4-yl]piperidin-4-yl]-4-[[5-fluoro-4-[3-(2-oxopiperidin-1-yl)phenyl]pyrimidin-2-yl]amino]cyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-[1-[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]-3,3-difluoropiperidin-4-yl]piperidin-4-yl]-4-[[5-fluoro-4-[3-(2-oxopiperidin-1-yl)phenyl]pyrimidin-2-yl]amino]cyclohexane-1-carboxamide
PubChem CID172590854
Molecular FormulaC43H51F4N9O4
Molecular Weight833.93 g/mol
Exact Mass833.40
IUPAC NameN-[1-[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]-3,3-difluoropiperidin-4-yl]piperidin-4-yl]-4-[[5-fluoro-4-[3-(2-oxopiperidin-1-yl)phenyl]pyrimidin-2-yl]amino]cyclohexane-1-carboxamide
SMILESO=C1CCC(Nc2ccc(N3CCC(N4CCC(NC(=O)C5CCC(Nc6ncc(F)c(-c7cccc(N8CCCCC8=O)c7)n6)CC5)CC4)C(F)(F)C3)c(F)c2)C(=O)N1
InChIInChI=1S/C43H51F4N9O4/c44-32-23-30(49-34-12-14-37(57)52-41(34)60)11-13-35(32)55-21-17-36(43(46,47)25-55)54-19-15-29(16-20-54)50-40(59)26-7-9-28(10-8-26)51-42-48-24-33(45)39(53-42)27-4-3-5-31(22-27)56-18-2-1-6-38(56)58/h3-5,11,13,22-24,26,28-29,34,36,49H,1-2,6-10,12,14-21,25H2,(H,50,59)(H,48,51,53)(H,52,57,60)
InChIKeyUQPOMEQOZNFLMO-UHFFFAOYSA-N
XLogP5.62
TPSA151.90 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500833.93
LogP ≤ 55.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze N-[1-[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]-3,3-difluoropiperidin-4-yl]piperidin-4-yl]-4-[[5-fluoro-4-[3-(2-oxopiperidin-1-yl)phenyl]pyrimidin-2-yl]amino]cyclohexane-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[1-[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]-3,3-difluoropiperidin-4-yl]piperidin-4-yl]-4-[[5-fluoro-4-[3-(2-oxopiperidin-1-yl)phenyl]pyrimidin-2-yl]amino]cyclohexane-1-carboxamide?
The IUPAC name of N-[1-[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]-3,3-difluoropiperidin-4-yl]piperidin-4-yl]-4-[[5-fluoro-4-[3-(2-oxopiperidin-1-yl)phenyl]pyrimidin-2-yl]amino]cyclohexane-1-carboxamide (CID 172590854) is N-[1-[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]-3,3-difluoropiperidin-4-yl]piperidin-4-yl]-4-[[5-fluoro-4-[3-(2-oxopiperidin-1-yl)phenyl]pyrimidin-2-yl]amino]cyclohexane-1-carboxamide.
What is the SMILES notation for N-[1-[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]-3,3-difluoropiperidin-4-yl]piperidin-4-yl]-4-[[5-fluoro-4-[3-(2-oxopiperidin-1-yl)phenyl]pyrimidin-2-yl]amino]cyclohexane-1-carboxamide?
The canonical SMILES for N-[1-[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]-3,3-difluoropiperidin-4-yl]piperidin-4-yl]-4-[[5-fluoro-4-[3-(2-oxopiperidin-1-yl)phenyl]pyrimidin-2-yl]amino]cyclohexane-1-carboxamide is O=C1CCC(Nc2ccc(N3CCC(N4CCC(NC(=O)C5CCC(Nc6ncc(F)c(-c7cccc(N8CCCCC8=O)c7)n6)CC5)CC4)C(F)(F)C3)c(F)c2)C(=O)N1.
What is the InChIKey of N-[1-[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]-3,3-difluoropiperidin-4-yl]piperidin-4-yl]-4-[[5-fluoro-4-[3-(2-oxopiperidin-1-yl)phenyl]pyrimidin-2-yl]amino]cyclohexane-1-carboxamide?
The InChIKey is UQPOMEQOZNFLMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H51F4N9O4/c44-32-23-30(49-34-12-14-37(57)52-41(34)60)11-13-35(32)55-21-17-36(43(46,47)25-55)54-19-15-29(16-20-54)50-40(59)26-7-9-28(10-8-26)51-42-48-24-33(45)39(53-42)27-4-3-5-31(22-27)56-18-2-1-6-38(56)58/h3-5,11,13,22-24,26,28-29,34,36,49H,1-2,6-10,12,14-21,25H2,(H,50,59)(H,48,51,53)(H,52,57,60).
What are the key properties of N-[1-[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]-3,3-difluoropiperidin-4-yl]piperidin-4-yl]-4-[[5-fluoro-4-[3-(2-oxopiperidin-1-yl)phenyl]pyrimidin-2-yl]amino]cyclohexane-1-carboxamide?
N-[1-[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]-3,3-difluoropiperidin-4-yl]piperidin-4-yl]-4-[[5-fluoro-4-[3-(2-oxopiperidin-1-yl)phenyl]pyrimidin-2-yl]amino]cyclohexane-1-carboxamide has a molecular weight of 833.93 g/mol, XLogP of 5.62, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]-3,3-difluoropiperidin-4-yl]piperidin-4-yl]-4-[[5-fluoro-4-[3-(2-oxopiperidin-1-yl)phenyl]pyrimidin-2-yl]amino]cyclohexane-1-carboxamide is sourced from PubChem (CID 172590854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).